An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
Choose from the tab above to sort the models in different ways.
| Reference Data | Data Method | Description |
|---|---|---|
| RD_006764455439_000 | computation | Reference Data From Materials Project: {formula:Na2O2,spaceGroup:P-62m,id:mp-2340} |
| RD_006770201976_000 | computation | Elasticity matrix and bulk modulus of TbTl in AFLOW crystal prototype AB3_cP4_221_a_c (Bogdanovite (Cu$_{3}$Au, $L1_{2}$) Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_610180707971_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_006775061133_000 | computation | Reference Data From Materials Project: {formula:Na3Sr(BO2)5,spaceGroup:P-1,id:mp-6775} |
| RD_006789218824_000 | computation | LiSe in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_006803337041_000 | computation | Reference Data From Materials Project: {formula:TiSnPt,spaceGroup:F-43m,id:mp-30847} |
| RD_006806494590_000 | computation | P in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_006808099226_000 | computation | Reference Data From Materials Project: {formula:Li2Co3NiO8,spaceGroup:P4_332,id:mp-762296} |
| RD_006809228022_000 | computation | NbOPt in AFLOW crystal prototype A5BC3_hP18_193_dg_b_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_006809536059_000 | computation | CuHoS in AFLOW crystal prototype ABC2_oP16_19_a_a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_006810410989_000 | computation | Reference Data From Materials Project: {formula:SiPd3,spaceGroup:Pbnm,id:mp-20622} |
| RD_006823714329_000 | computation | ErNi in AFLOW crystal prototype AB3_hR12_166_ac_bch. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_006832545474_000 | computation | Reference Data From Materials Project: {formula:PuGa3,spaceGroup:R-3m,id:mp-22327} |
| RD_006838603323_000 | computation | AgI in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_006846137999_000 | computation | Reference Data From Materials Project: {formula:LiCo5O5F,spaceGroup:P3m1,id:mp-764225} |
| RD_006846584632_000 | computation | Reference Data From Materials Project: {formula:Gd3Y5O12,spaceGroup:P1,id:mp-757331} |
| RD_006852375659_000 | computation | Reference Data From Materials Project: {formula:UTl4C3O11,spaceGroup:C2/c,id:mp-18136} |
| RD_006857385341_000 | computation | Reference Data From Materials Project: {formula:P2O5,spaceGroup:P1,id:mp-689684} |
| RD_006858470875_000 | computation | Reference Data From Materials Project: {formula:HoB2C,spaceGroup:P4_2/mbc,id:mp-15603} |
| RD_006879822265_000 | computation | NiPrSi in AFLOW crystal prototype A2BC2_tI10_139_d_a_e (metallic; Ag2Ba1Sn2, ICSD #25332). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_006888043033_000 | computation | AlCuY in AFLOW crystal prototype A8B4C_tI26_139_ij_f_a (metallic; Al8Ca1Cu4, ICSD #57539). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_006888590076_000 | computation | Reference Data From Materials Project: {formula:Zn8Cu5,spaceGroup:I-43m,id:mp-1368} |
| RD_006889858448_000 | computation | BLiO in AFLOW crystal prototype A4B2C7_tI104_110_2b_b_a3b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_006907198976_000 | computation | GaNiTm in AFLOW crystal prototype A12BC4_cI34_229_de_a_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_006910171661_000 | computation | Reference Data From Materials Project: {formula:LiY2Os,spaceGroup:Fm-3m,id:mp-862719} |
| RD_006910670418_000 | computation | Reference Data From Materials Project: {formula:LiFeP3H8O13,spaceGroup:P-1,id:mp-853255} |
| RD_006916689352_000 | computation | Reference Data From Materials Project: {formula:TbLiO2,spaceGroup:Pmcn,id:mp-7137} |
| RD_006928911086_000 | computation | Elasticity matrix and bulk modulus of MgSe in AFLOW crystal prototype AB_cF8_216_a_c (Zincblende (ZnAs, $B3$) Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_021076643064_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_006933675938_000 | computation | Reference Data From Materials Project: {formula:Ba2Sc2O5,spaceGroup:Pcmn,id:mp-770936} |
| RD_006947842085_000 | computation | Reference Data From Materials Project: {formula:Tl2Te3,spaceGroup:C2/c,id:mp-29711} |
| RD_006954177881_000 | computation | Reference Data From Materials Project: {formula:Sb2ClF17,spaceGroup:P2_1/c,id:mp-559349} |
| RD_006958534426_000 | computation | Reference Data From Materials Project: {formula:Ba(CdP)2,spaceGroup:P-3m1,id:mp-8279} |
| RD_006961872405_000 | computation | MnP in AFLOW crystal prototype AB_oP8_62_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_006972926714_000 | computation | Reference Data From Materials Project: {formula:H4CSN2,spaceGroup:Pbnm,id:mp-23930} |
| RD_006975176654_000 | computation | CeMnSi in AFLOW crystal prototype ABC_tP6_129_c_a_c (metal-oxide; K1Na1O1, ICSD #32743). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_006976159369_000 | computation | Elasticity matrix and bulk modulus of AsMgPt in AFLOW crystal prototype ABC5_tP7_123_b_c_ai. Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_592347857510_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_006980200349_000 | computation | Reference Data From Materials Project: {formula:Cr2(PO4)3,spaceGroup:R-3c,id:mp-540211} |
| RD_006988268705_000 | computation | Reference Data From Materials Project: {formula:BaSiO3,spaceGroup:P6_3/mmc,id:mp-18407} |
| RD_006994296540_000 | computation | Reference Data From Materials Project: {formula:MgTlAs(H6O5)2,spaceGroup:Pnm2_1,id:mp-556009} |
| RD_007001823795_000 | computation | AlNi in AFLOW crystal prototype A3B2_hP5_164_ad_d (Al3Ni2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007024096205_000 | computation | Reference Data From Materials Project: {formula:VPbClO3,spaceGroup:Pmcn,id:mp-566304} |
| RD_007025010841_000 | computation | Elasticity matrix and bulk modulus of AgHf in AFLOW crystal prototype AB_tP4_129_c_c ($\gamma$-CuTi ($B11$) Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_057633403676_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_007029786559_000 | computation | Reference Data From Materials Project: {formula:Al10V,spaceGroup:Fd-3m,id:mp-16722} |
| RD_007037358009_000 | computation | Reference Data From Materials Project: {formula:SrCrPd2,spaceGroup:F-43m,id:mp-631494} |
| RD_007037360509_000 | computation | IRhTe in AFLOW crystal prototype A3BC6_hR20_167_e_a_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007041448181_000 | computation | Reference Data From Materials Project: {formula:TaH20C6N3Cl4,spaceGroup:P2_1/c,id:mp-571507} |
| RD_007062542662_000 | computation | Reference Data From Materials Project: {formula:Ba2BiRuO6,spaceGroup:P6_3/mmc,id:mp-561147} |
| RD_007066440876_000 | computation | Reference Data From Materials Project: {formula:Li3VCr3O8,spaceGroup:P1,id:mp-769583} |
| RD_007079145038_000 | computation | Reference Data From Materials Project: {formula:HgO,spaceGroup:Fm-3m,id:mp-545619} |
| RD_007085234168_000 | computation | BW in AFLOW crystal prototype A4B_hP20_194_fi_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007093747232_000 | computation | Reference Data From Materials Project: {formula:La2Rh7,spaceGroup:P6_3/mmc,id:mp-568375} |
| RD_007100498756_000 | computation | CdDy in AFLOW crystal prototype A3B_oC16_63_cg_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007100701722_000 | computation | RhTi in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007100868316_000 | computation | OWZr in AFLOW crystal prototype A8B2C_cP44_198_2a2b_2a_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007115515133_000 | computation | Reference Data From Materials Project: {formula:Ca2RuO4,spaceGroup:Pbca,id:mp-21466} |
| RD_007139614104_000 | computation | AlDy in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007144441001_000 | computation | GdRh in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007152167655_000 | computation | ORe in AFLOW crystal prototype A3B_cI32_204_g_c (metal-oxide; O3Re1, ICSD #55462). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007162660951_000 | computation | EuOV in AFLOW crystal prototype A2B4C_tI14_139_e_ce_a (metal-oxide; Ba2O4Pb1, ICSD #27113). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007165053684_000 | computation | OSiY in AFLOW crystal prototype A7B2C2_aP44_2_14i_4i_4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007176647476_000 | computation | AsPdSe in AFLOW crystal prototype ABC_cP12_198_a_a_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007189031868_000 | computation | Reference Data From Materials Project: {formula:NdZn(BO2)5,spaceGroup:P2_1/c,id:mp-15519} |
| RD_007193110873_000 | computation | Reference Data From Materials Project: {formula:BaLa4Cu5O12,spaceGroup:P4/m,id:mp-558557} |
| RD_007195564501_000 | computation | Reference Data From Materials Project: {formula:BH7N2,spaceGroup:Pbna,id:mp-27612} |
| RD_007203550407_000 | computation | RuSi in AFLOW crystal prototype A2B3_oP40_60_2cd_3d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007211266588_000 | computation | Elasticity matrix and bulk modulus of CaCl in AFLOW crystal prototype AB2_tP6_136_a_f (Rutile (TiO$_{2}$, $C4$) Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_922466743127_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_007211691751_000 | computation | Reference Data From Materials Project: {formula:Li9V3P8O29,spaceGroup:P1,id:mp-765422} |
| RD_007219868193_000 | computation | Tc in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007223321386_000 | computation | Elasticity matrix and bulk modulus of AlMg in AFLOW crystal prototype A2B_tI24_141_2e_e. Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_127368048862_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 0} |
| RD_007232099540_000 | computation | Elasticity matrix and bulk modulus of CoN in AFLOW crystal prototype AB3_cI32_204_c_g. Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_341928338893_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_007235464324_000 | computation | Reference Data From Materials Project: {formula:Ca2Ta2O6F,spaceGroup:Fd-3m,id:mp-14560} |
| RD_007242384925_000 | computation | CU in AFLOW crystal prototype A2B_tI6_139_e_a (KO2 binary oxide (R. Friedrich), ICSD #38245). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007253563187_000 | computation | OPSi in AFLOW crystal prototype A25B6C5_hR36_148_a4f_f_b2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007261801073_000 | computation | Reference Data From Materials Project: {formula:Li2Pt,spaceGroup:P6/mmm,id:mp-2170} |
| RD_007262001776_000 | computation | MoSi in AFLOW crystal prototype AB2_hP9_180_c_i (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007266928737_000 | computation | Reference Data From Materials Project: {formula:Ti3O,spaceGroup:P6_3/mcm,id:mp-554032} |
| RD_007269282400_000 | computation | Reference Data From Materials Project: {formula:Li2MnO2F,spaceGroup:P1,id:mp-767044} |
| RD_007276866850_000 | computation | Elasticity matrix and bulk modulus of MgSb in AFLOW crystal prototype A3B2_cI80_206_e_ad. Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_965284041574_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_007280376814_000 | computation | Reference Data From Materials Project: {formula:TiP2O7,spaceGroup:P2_1,id:mp-26630} |
| RD_007289039665_000 | computation | Reference Data From Materials Project: {formula:Gd3S3N,spaceGroup:Pmnb,id:mp-647096} |
| RD_007290574795_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_007292973431_000 | computation | PbS in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007307543377_000 | computation | Reference Data From Materials Project: {formula:AlAs3(SeCl)4,spaceGroup:C2/c,id:mp-567734} |
| RD_007314664425_000 | computation | Reference Data From Materials Project: {formula:Cs3Rb,spaceGroup:P6_3/mmc,id:mp-862689} |
| RD_007316791875_000 | computation | Reference Data From Materials Project: {formula:La3AgGeS7,spaceGroup:P6_3,id:mp-617632} |
| RD_007333112286_000 | computation | BrCNS in AFLOW crystal prototype A4BC2D3_oP40_33_4a_a_2a_3a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007336324162_000 | computation | BaClGd in AFLOW crystal prototype AB5C_mC28_15_e_e2f_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007336955186_000 | computation | BaOTi in AFLOW crystal prototype AB3C_cP5_221_a_c_b (Cubic Perovskite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007346183473_000 | computation | Reference Data From Materials Project: {formula:AcCdRh2,spaceGroup:Fm-3m,id:mp-861880} |
| RD_007349845336_000 | computation | Reference Data From Materials Project: {formula:LaNiSb,spaceGroup:P6_3/mmc,id:mp-9235} |
| RD_007350775491_000 | computation | IZn in AFLOW crystal prototype A2B_hR3_166_c_a (metal-nitride; N1Sr2, ICSD #23530). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007356355354_000 | computation | CuGeNdSe in AFLOW crystal prototype ABC3D7_hP24_173_a_b_c_b2c (La3CuSiS7). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007359217361_000 | computation | NiSb in AFLOW crystal prototype AB_hP4_194_a_c (NiAs). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007371167904_000 | computation | Reference Data From Materials Project: {formula:Li6Hf2O7,spaceGroup:P2_1/c,id:mp-770805} |
| RD_007371624463_000 | computation | AlNaOSi in AFLOW crystal prototype ABC6D2_mC40_15_e_e_3f_f (Esseneite/Diopside). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007380027044_000 | computation | Reference Data From Materials Project: {formula:NaH3SO5,spaceGroup:Cc,id:mp-696347} |
| RD_007380242016_000 | computation | Reference Data From Materials Project: {formula:Cr2AgBiO8,spaceGroup:I-4,id:mp-565669} |
| RD_007389270740_000 | computation | Reference Data From Materials Project: {formula:ZrH,spaceGroup:I-4m2,id:mp-632219} |
| RD_007395763800_000 | computation | AlY in AFLOW crystal prototype A3B_hR12_166_dh_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007408514443_000 | computation | Reference Data From Materials Project: {formula:B5H8NO12,spaceGroup:C2/c,id:mp-721584} |
| RD_007425316757_000 | computation | CuDyKS in AFLOW crystal prototype A4B4C2D9_mC38_12_2i_2i_i_a4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007439961815_000 | computation | Reference Data From Materials Project: {formula:ZrSiCuP,spaceGroup:P4/nmm,id:mp-20588} |
| RD_007441485388_000 | computation | AlFeOSi in AFLOW crystal prototype A2B3C12D3_cI160_230_a_c_h_d (Garnet). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007441813855_000 | computation | Elasticity matrix and bulk modulus of CaOPd in AFLOW crystal prototype AB4C3_cP16_223_a_e_c (NaPt$_{3}$O$_{4}$ Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_947999919988_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_007445673143_000 | computation | N in AFLOW crystal prototype A_cP8_205_c (alpha-N2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007446596059_000 | computation | Reference Data From Materials Project: {formula:Li7Mn4O12,spaceGroup:P1,id:mp-764763} |
| RD_007448101636_000 | computation | Reference Data From Materials Project: {formula:NdAlO3,spaceGroup:Pm-3m,id:mp-14254} |
| RD_007453175884_000 | computation | FOTb in AFLOW crystal prototype ABC_hR6_166_c_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007460899689_000 | computation | Reference Data From Materials Project: {formula:Li,spaceGroup:P4_132,id:mp-604313} |
| RD_007466656068_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P1,id:mp-849410} |
| RD_007471230700_000 | computation | GeMgO in AFLOW crystal prototype ABC3_oP80_61_2c_2c_6c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007473213401_000 | computation | Reference Data From Materials Project: {formula:CaPt5,spaceGroup:P6/mmm,id:mp-30481} |
| RD_007480721532_000 | computation | Reference Data From Materials Project: {formula:Th(SiNi)2,spaceGroup:I4/mmm,id:mp-5682} |
| RD_007482403734_000 | computation | CuP in AFLOW crystal prototype A3B_hP24_165_bdg_f (Cu3P). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007487015900_000 | computation | Reference Data From Materials Project: {formula:NaNbO2F,spaceGroup:Pbnm,id:mp-557590} |
| RD_007495794353_000 | computation | IrSiU in AFLOW crystal prototype A2B2C_tP10_129_ac_bc_c (metallic; Nd1Ni2Sn2, ICSD #160053). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007499975806_000 | computation | Reference Data From Materials Project: {formula:KMnRu,spaceGroup:F-43m,id:mp-631254} |
| RD_007504840626_000 | computation | Reference Data From Materials Project: {formula:Sc6Si11Ni18,spaceGroup:Immm,id:mp-570147} |
| RD_007512979314_000 | computation | AgCoOSb in AFLOW crystal prototype A3B2C6D_hP36_151_3a_2b_3c_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007520991798_000 | computation | Reference Data From Materials Project: {formula:KSrCO3F,spaceGroup:P-6m2,id:mp-865427} |
| RD_007530594290_000 | computation | KNORh in AFLOW crystal prototype A3B6C12D_cF88_225_bc_e_h_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007533349300_000 | computation | Reference Data From Materials Project: {formula:V6F13,spaceGroup:P-1,id:mp-767323} |
| RD_007545563185_000 | computation | KOPb in AFLOW crystal prototype A4B4C_aP18_2_4i_4i_i (Na4O4Si, ICSD #15500). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007553446592_000 | computation | Reference Data From Materials Project: {formula:Li6Fe5WO12,spaceGroup:Cm,id:mp-764894} |
| RD_007555634013_000 | computation | Elasticity matrix and bulk modulus of RhV in AFLOW crystal prototype AB_tP2_123_a_d (CuAu(I) ($L1_{0}$) Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_262468537103_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_007556142183_000 | computation | Reference Data From Materials Project: {formula:SmCo3B2,spaceGroup:P6/mmm,id:mp-5410} |
| RD_007574475460_000 | computation | Reference Data From Materials Project: {formula:Yb2TlPb,spaceGroup:Fm-3m,id:mp-864741} |
| RD_007578923835_000 | computation | Reference Data From Materials Project: {formula:Te6MoBr3,spaceGroup:P-1,id:mp-622262} |
| RD_007582584779_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-626502} |
| RD_007583341525_000 | computation | FeSe in AFLOW crystal prototype A7B8_hP45_144_7a_8a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007585643896_000 | computation | ClNbS in AFLOW crystal prototype A2BC2_mC20_12_j_g_2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007608358947_000 | computation | AlCaOSi in AFLOW crystal prototype A2B3C12D3_cI160_230_a_c_h_d (Garnet). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007608843012_000 | computation | Reference Data From Materials Project: {formula:Mn9(FeO6)4,spaceGroup:Cm,id:mp-769622} |
| RD_007612514475_000 | computation | CMgO in AFLOW crystal prototype ABC3_hR10_167_a_b_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007631198090_000 | computation | Reference Data From Materials Project: {formula:Tm5(Ge5Rh2)2,spaceGroup:P4/mbm,id:mp-21810} |
| RD_007635145130_000 | computation | ErRhSi in AFLOW crystal prototype ABC_oP12_62_c_c_c (metallic; Al1Ce1Pt1, ICSD #150172). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007637387566_000 | computation | Reference Data From Materials Project: {formula:FeB2,spaceGroup:P6/mmm,id:mp-569376} |
| RD_007650105139_000 | computation | NbTe in AFLOW crystal prototype AB4_tP10_124_a_m (NbTe4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007652750716_000 | computation | Reference Data From Materials Project: {formula:FeIr3,spaceGroup:Pm-3m,id:mp-10596} |
| RD_007657533303_000 | computation | Reference Data From Materials Project: {formula:Nd(CoP)2,spaceGroup:I4/mmm,id:mp-5622} |
| RD_007659895544_000 | computation | Reference Data From Materials Project: {formula:HoMg2,spaceGroup:P6_3/mmc,id:mp-13499} |
| RD_007663368553_000 | computation | HInO in AFLOW crystal prototype ABC2_cP16_205_a_b_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007679471441_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:P1,id:mp-850434} |
| RD_007680420961_000 | computation | Reference Data From Materials Project: {formula:SnO2,spaceGroup:Fm-3m,id:mp-12979} |
| RD_007690014982_000 | computation | Reference Data From Materials Project: {formula:FeP2O7,spaceGroup:P2_1,id:mp-25526} |
| RD_007690580310_000 | computation | AuRb in AFLOW crystal prototype A3B2_oI10_71_af_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007698856385_000 | computation | InSZn in AFLOW crystal prototype A2B4C_cF56_227_c_e_b (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007709477992_000 | computation | ORe in AFLOW crystal prototype A3B_cP4_221_c_b (alpha-ReO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007735722386_000 | computation | Reference Data From Materials Project: {formula:La4Ti3O12,spaceGroup:R-3,id:mp-3249} |
| RD_007746744202_000 | computation | CrTe in AFLOW crystal prototype AB_hP4_194_a_c (metal-nitride; N1Ta1, ICSD #105123). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007766685679_000 | computation | Reference Data From Materials Project: {formula:InTe,spaceGroup:Fm-3m,id:mp-2597} |
| RD_007785646221_000 | computation | CrNbSi in AFLOW crystal prototype A2B4C5_oI44_72_f_2j_a2j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007787847093_000 | computation | Reference Data From Materials Project: {formula:VCdAgO4,spaceGroup:Pcmn,id:mp-562207} |
| RD_007792659036_000 | computation | Reference Data From Materials Project: {formula:Cd(FeO2)2,spaceGroup:P3m1,id:mp-705824} |
| RD_007795080747_000 | computation | Reference Data From Materials Project: {formula:LiNiP2O7,spaceGroup:C2/c,id:mp-32374} |
| RD_007807007361_000 | computation | Reference Data From Materials Project: {formula:MnSb3(PO4)4,spaceGroup:Pm,id:mp-774091} |
| RD_007819635754_000 | computation | AlLiOSi in AFLOW crystal prototype ABC6D2_mC40_15_e_e_3f_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007823934088_000 | computation | BRuY in AFLOW crystal prototype A2B3C_hP6_191_c_g_a (metallic; Cu2Dy1In3, ICSD #108369). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007836878254_000 | computation | NdRhSn in AFLOW crystal prototype ABC_hP9_189_f_ad_g (metallic; Bi1Dy1Rh1, ICSD #51845). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007842614926_000 | computation | Reference Data From Materials Project: {formula:USnPt,spaceGroup:F-43m,id:mp-30848} |
| RD_007853836431_000 | computation | Reference Data From Materials Project: {formula:Li2TiO3,spaceGroup:P-1,id:mp-760017} |
| RD_007854274805_000 | computation | AlZr in AFLOW crystal prototype AB2_hP6_194_c_ad (Ni2In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007877447877_000 | computation | Reference Data From Materials Project: {formula:BaCrP2O7,spaceGroup:P-1,id:mp-19110} |
| RD_007882774509_000 | computation | BFe in AFLOW crystal prototype AB_oP8_62_c_c (metal-boride; B1Ti1, ICSD #24701). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007883590071_000 | computation | Reference Data From Materials Project: {formula:Ca3SiO5,spaceGroup:R3m,id:mp-554141} |
| RD_007884424500_000 | computation | CuEuFSe in AFLOW crystal prototype ABCD_tP8_129_a_c_b_c (LaOAgS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007887393528_000 | computation | Reference Data From Materials Project: {formula:Na4TiSe4,spaceGroup:C2/c,id:mp-505798} |
| RD_007889068671_000 | computation | CeGeZn in AFLOW crystal prototype A2B3C6_hP11_189_c_g_fg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007896365846_000 | computation | Reference Data From Materials Project: {formula:UGePt,spaceGroup:Imm2,id:mp-22065} |
| RD_007897310920_000 | computation | Reference Data From Materials Project: {formula:RbClO4,spaceGroup:F-43m,id:mp-550759} |
| RD_007905305725_000 | computation | Reference Data From Materials Project: {formula:Li3V(BO3)2,spaceGroup:P-1,id:mp-868642} |
| RD_007914091221_000 | computation | Elasticity matrix and bulk modulus of SZr in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt/Halite (NaCl, $B1$) Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_376919053482_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_007915855016_000 | computation | Reference Data From Materials Project: {formula:Li2CdSiO4,spaceGroup:Pcmn,id:mp-557293} |
| RD_007915865632_000 | computation | Reference Data From Materials Project: {formula:HoPbAu,spaceGroup:F-43m,id:mp-30389} |
| RD_007920843740_000 | computation | InLiOP in AFLOW crystal prototype ABC7D2_mP22_4_a_a_7a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007921284180_000 | computation | BaGeNi in AFLOW crystal prototype ABC2_oP8_59_a_b_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007928370729_000 | computation | Reference Data From Materials Project: {formula:TiH8C4NO10,spaceGroup:P6_422,id:mp-557562} |
| RD_007931474208_000 | computation | BCaLaO in AFLOW crystal prototype A3B4CD10_mC36_8_ab_2b_a_2a4b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007946132281_000 | computation | OSnTi in AFLOW crystal prototype A3BC_cP5_221_c_a_b (Cubic Perovskite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007946931518_000 | computation | PdSiU in AFLOW crystal prototype A2B2C_tI10_139_d_e_a (metallic; Ag2Ba1Sn2, ICSD #25332). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007954218687_000 | computation | Reference Data From Materials Project: {formula:Sc(CoSi)2,spaceGroup:I4/mmm,id:mp-4131} |
| RD_007960378338_000 | computation | Reference Data From Materials Project: {formula:Sc2AgHg,spaceGroup:Fm-3m,id:mp-862702} |
| RD_007965700966_000 | computation | KSbSn in AFLOW crystal prototype ABC_hP6_186_b_b_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007969648539_000 | computation | LiNiOP in AFLOW crystal prototype ABC4D_oC28_63_c_a_fg_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007969655156_000 | computation | Reference Data From Materials Project: {formula:RbK2BiSe3,spaceGroup:P2_13,id:mp-621964} |
| RD_007970657427_000 | computation | Reference Data From Materials Project: {formula:Rb2SrP2O7,spaceGroup:C2/c,id:mp-14354} |
| RD_007975002903_000 | computation | Reference Data From Materials Project: {formula:Ti2Fe4O9,spaceGroup:P1,id:mp-691136} |
| RD_007979773000_000 | computation | Ti in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_007984608673_000 | computation | Reference Data From Materials Project: {formula:SrMn2Si,spaceGroup:F-43m,id:mp-631376} |
| RD_007991198402_000 | computation | Reference Data From Materials Project: {formula:Sr5U5O18,spaceGroup:P-1,id:mp-675076} |
| RD_007994904360_000 | computation | BiOSi in AFLOW crystal prototype A12B20C_cI66_197_f_2cf_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008007490149_000 | computation | Reference Data From Materials Project: {formula:Li4H6Ru,spaceGroup:R-3c,id:mp-642847} |
| RD_008008108523_000 | computation | Elasticity matrix and bulk modulus of BP in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite (ZnS, $B4$) Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_612082868096_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_008018938700_000 | computation | Reference Data From Materials Project: {formula:MgV2(CuO4)2,spaceGroup:P2_1/c,id:mp-566620} |
| RD_008025621708_000 | computation | MnTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008042433157_000 | computation | Elasticity matrix and bulk modulus of AuGaSr in AFLOW crystal prototype A2B2C_tP10_129_ac_bc_c (CaBe$_{2}$Ge$_{2}$ Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_954236918744_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_008050801854_000 | computation | Reference Data From Materials Project: {formula:LiMnP2(HO4)2,spaceGroup:P22_12_1,id:mp-781687} |
| RD_008057287732_000 | computation | V in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008060385494_000 | computation | Reference Data From Materials Project: {formula:LaInHg2,spaceGroup:Fm-3m,id:mp-867979} |
| RD_008060882809_000 | computation | HNOS in AFLOW crystal prototype A9B5C6D3_mC92_9_9a_5a_6a_3a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008064110857_000 | computation | GaOSiSrTa in AFLOW crystal prototype A3B14C2D3E_hP23_150_f_d2g_d_e_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008070217623_000 | computation | Reference Data From Materials Project: {formula:Li2B4H4O9,spaceGroup:P-1,id:mp-604459} |
| RD_008074406260_000 | computation | Reference Data From Materials Project: {formula:Sr2FeClO3,spaceGroup:P4/nmm,id:mp-630641} |
| RD_008094477195_000 | computation | Reference Data From Materials Project: {formula:CaF2,spaceGroup:Pmnb,id:mp-10464} |
| RD_008103032953_000 | computation | Reference Data From Materials Project: {formula:ErAl9(Fe2Si3)2,spaceGroup:P4_2/nmc,id:mp-569739} |
| RD_008112866488_000 | computation | OZr in AFLOW crystal prototype A2B_tP6_137_d_a (ZrO2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008113218677_000 | computation | Reference Data From Materials Project: {formula:KNaP2H2O7,spaceGroup:P-1,id:mp-504943} |
| RD_008142169188_000 | computation | Sn in AFLOW crystal prototype A_tI4_141_a (betaSn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008143858448_000 | computation | AsCdO in AFLOW crystal prototype A2B3C8_mP52_14_2e_3e_8e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008150640892_000 | computation | Elasticity matrix and bulk modulus of AuSn in AFLOW crystal prototype AB4_oC20_68_a_i (PdSn$_{4}$ Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_438400704865_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_008156970208_000 | computation | Reference Data From Materials Project: {formula:BePH4NO4,spaceGroup:P2_1cn,id:mp-24473} |
| RD_008172643894_000 | computation | CErMo in AFLOW crystal prototype A3B2C2_mC14_12_ai_i_i (metal-carbide; C3Ho2Mo2, ICSD #88511). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008172830828_000 | computation | Reference Data From Materials Project: {formula:Li3RuO4,spaceGroup:P2/c,id:mp-37692} |
| RD_008176066925_000 | computation | Reference Data From Materials Project: {formula:Sr2IrO4,spaceGroup:P1,id:mp-677396} |
| RD_008179202376_000 | computation | Reference Data From Materials Project: {formula:Cr2Ag2O7,spaceGroup:P-1,id:mp-627414} |
| RD_008181693259_000 | computation | AlN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008186037883_000 | computation | Reference Data From Materials Project: {formula:VPt,spaceGroup:P4/mmm,id:mp-2678} |
| RD_008189414580_000 | computation | Reference Data From Materials Project: {formula:Os3C10(BrO5)2,spaceGroup:Cc,id:mp-680415} |
| RD_008190994485_000 | computation | Reference Data From Materials Project: {formula:B4Rh5,spaceGroup:P6_3/mmc,id:mp-567926} |
| RD_008195998920_000 | computation | Reference Data From Materials Project: {formula:VPO5,spaceGroup:P2_1/c,id:mp-767483} |
| RD_008215953442_000 | computation | LiOPbRb in AFLOW crystal prototype A14B14C3D2_oI66_71_hlo_e2lm_ai_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008220215819_000 | computation | Reference Data From Materials Project: {formula:Rb2Cd(PSe3)2,spaceGroup:P2_1/c,id:mp-541897} |
| RD_008220352750_000 | computation | Elasticity matrix and bulk modulus of LaSb in AFLOW crystal prototype A2B_tI12_139_ce_e. Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_426325078451_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_008236529323_000 | computation | Reference Data From Materials Project: {formula:Eu2Zr2O7,spaceGroup:Fd-3m,id:mp-685944} |
| RD_008245740032_000 | computation | Reference Data From Materials Project: {formula:Cs2CrCl4,spaceGroup:I4/mmm,id:mp-28497} |
| RD_008251824203_000 | computation | Reference Data From Materials Project: {formula:Np,spaceGroup:Pmcn,id:mp-11534} |
| RD_008259736485_000 | computation | Reference Data From Materials Project: {formula:Nb2Tl5S4Br9,spaceGroup:Immm,id:mp-558099} |
| RD_008264471937_000 | computation | Reference Data From Materials Project: {formula:LaCoTe,spaceGroup:F-43m,id:mp-961695} |
| RD_008269541644_000 | computation | CaCuGeO in AFLOW crystal prototype AB3C4D12_cI40_204_a_b_c_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008275351671_000 | computation | ErHO in AFLOW crystal prototype ABC2_mP8_11_e_e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008285466337_000 | computation | Reference Data From Materials Project: {formula:Ca3TlN,spaceGroup:Pm-3m,id:mp-10554} |
| RD_008295895993_000 | computation | Reference Data From Materials Project: {formula:Gd2TeO2,spaceGroup:I4/mmm,id:mp-16035} |
| RD_008297322485_000 | computation | Reference Data From Materials Project: {formula:Na4CuP6(H4O11)2,spaceGroup:P-1,id:mp-707247} |
| RD_008308548941_000 | computation | PtTm in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008329773242_000 | computation | Reference Data From Materials Project: {formula:Li2FeP2O7,spaceGroup:P-42_1m,id:mp-765934} |
| RD_008334993855_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cmmm,id:mp-560998} |
| RD_008338561445_000 | computation | CoSe in AFLOW crystal prototype AB2_cP12_205_a_c (Pyrite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008353025148_000 | computation | Reference Data From Materials Project: {formula:Tb,spaceGroup:Fm-3m,id:mp-7163} |
| RD_008361619588_000 | computation | Reference Data From Materials Project: {formula:AlPd,spaceGroup:P2_13,id:mp-7189} |
| RD_008363307616_000 | computation | AlCTi in AFLOW crystal prototype AB2C3_hP12_194_b_f_af (metal-carbide; Al1C2Ti3, ICSD #93503). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008364619497_000 | computation | SSnTa in AFLOW crystal prototype A2BC_hP8_194_e_a_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008369339404_000 | computation | Reference Data From Materials Project: {formula:Ti3Cr3(SbO8)2,spaceGroup:P1,id:mp-770891} |
| RD_008375264463_000 | computation | Reference Data From Materials Project: {formula:LiV5F11,spaceGroup:P2_1/c,id:mp-765380} |
| RD_008381545852_000 | computation | Reference Data From Materials Project: {formula:Na8TiO6,spaceGroup:P6_3cm,id:mp-764647} |
| RD_008381677765_000 | computation | NdSn in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008392598266_000 | computation | ISSb in AFLOW crystal prototype A3B24C_hR28_160_b_2b3c_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008398031087_000 | computation | Reference Data From Materials Project: {formula:Sb2Se3,spaceGroup:Pmcn,id:mp-672706} |
| RD_008401803399_000 | computation | AlAsO in AFLOW crystal prototype ABC4_tI12_82_a_c_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008418458517_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_850385542888_000 and ClusterEnergyAndForces_6atom_Si__TE_850385542888_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_008423244091_000 | computation | Reference Data From Materials Project: {formula:KSbO2,spaceGroup:C2/c,id:mp-10417} |
| RD_008424095183_000 | computation | Reference Data From Materials Project: {formula:Ge2Pt3,spaceGroup:Cmcm,id:mp-20576} |
| RD_008425786147_000 | computation | Reference Data From Materials Project: {formula:Na26Cd141,spaceGroup:P6/mmm,id:mp-680434} |
| RD_008437003860_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pm-3n,id:mp-639512} |
| RD_008443450058_000 | computation | Reference Data From Materials Project: {formula:K6CdO4,spaceGroup:P6_3mc,id:mp-17161} |
| RD_008444382396_000 | computation | EuSbZn in AFLOW crystal prototype AB2C2_hP5_164_a_d_d (metal-nitride; Mg2N2Sr1, ICSD #410826). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008450581066_000 | computation | CCdN in AFLOW crystal prototype A4BC6_oP22_58_h_a_gh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008451787386_000 | computation | NZn in AFLOW crystal prototype A2B3_cI80_206_ad_e (N2Zn3, ICSD #84918). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008463005570_000 | computation | Reference Data From Materials Project: {formula:NdMg2Cu9,spaceGroup:P6_3/mmc,id:mp-13221} |
| RD_008463443815_000 | computation | Elasticity matrix and bulk modulus of BY in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal $\omega$ ($C32$) Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_656354382850_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_008467207766_000 | computation | ClNP in AFLOW crystal prototype A2BC_oP48_62_2c2d_cd_cd. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008469057396_000 | computation | Reference Data From Materials Project: {formula:La5AgS8,spaceGroup:I-4,id:mp-37478} |
| RD_008473610939_000 | computation | Reference Data From Materials Project: {formula:ScCoTe,spaceGroup:F-43m,id:mp-961678} |
| RD_008477402426_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P1,id:mp-557004} |
| RD_008484971659_000 | computation | BaKPS in AFLOW crystal prototype ABCD4_oP28_62_c_c_c_2cd. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008486606672_000 | computation | NaTl in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008492117197_000 | computation | Elasticity matrix and bulk modulus of CaGeN in AFLOW crystal prototype A3BC_cP5_221_c_a_b (Cubic Perovskite (CaTiO$_{3}$, $E2_{1}$) Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_830597751383_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_008498000107_000 | computation | Reference Data From Materials Project: {formula:V3Sb(PO4)4,spaceGroup:Pm,id:mp-774131} |
| RD_008508402712_000 | computation | CoOSr in AFLOW crystal prototype A5B15C6_hR26_155_a2c_e2f_de. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008518137507_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_632487195837_000 and ClusterEnergyAndForces_3atom_Si__TE_632487195837_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_008525604184_000 | computation | Reference Data From Materials Project: {formula:PbCl2,spaceGroup:P2_1/c,id:mp-619071} |
| RD_008534298321_000 | computation | OPrRu in AFLOW crystal prototype A7B2C2_cF88_227_af_c_d (Pyrochlore Iridate). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008534463249_000 | computation | AgN in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008534741111_000 | computation | NiTi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008536820430_000 | computation | Reference Data From Materials Project: {formula:Na3Bi,spaceGroup:P6_3/mmc,id:mp-27838} |
| RD_008538808623_000 | computation | Reference Data From Materials Project: {formula:ZrU9O20,spaceGroup:P-1,id:mp-766289} |
| RD_008540171394_000 | computation | HThZr in AFLOW crystal prototype A7BC2_cF80_227_af_b_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008541136939_000 | computation | Reference Data From Materials Project: {formula:LiNi2(PO4)2,spaceGroup:Pc,id:mp-768319} |
| RD_008547850196_000 | computation | Reference Data From Materials Project: {formula:CuPH6NO5,spaceGroup:P2_1/c,id:mp-733866} |
| RD_008550072208_000 | computation | ErNiSn in AFLOW crystal prototype A6B2C_oI36_71_lmn_fg_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008558842360_000 | computation | PbTe in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008564584393_000 | computation | Reference Data From Materials Project: {formula:LiMn2F7,spaceGroup:P2/c,id:mp-765384} |
| RD_008590652518_000 | computation | Reference Data From Materials Project: {formula:Li4Fe5Cu3O16,spaceGroup:Cm,id:mp-771929} |
| RD_008595597643_000 | computation | Reference Data From Materials Project: {formula:TbNiGe,spaceGroup:Pmnb,id:mp-21424} |
| RD_008612848047_000 | computation | AuGeNa in AFLOW crystal prototype A3BC_cP40_205_d_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008623118374_000 | computation | Reference Data From Materials Project: {formula:ErRh,spaceGroup:Pm-3m,id:mp-2381} |
| RD_008627903651_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_471170872203_000 and ClusterEnergyAndForces_6atom_Si__TE_471170872203_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_008628490957_000 | computation | AsBaCu in AFLOW crystal prototype A2BC6_tP9_123_h_b_aci. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008629523467_000 | computation | CrN in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008644234636_000 | computation | CKNNb in AFLOW crystal prototype A8B5C8D_tI44_82_2g_ag_2g_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008663939521_000 | computation | Elasticity matrix and bulk modulus of OsTe in AFLOW crystal prototype AB2_cP12_205_a_c (Pyrite (FeS$_{2}$, $C2$) Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_344235653669_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_008667896109_000 | computation | Reference Data From Materials Project: {formula:Rb3Sb,spaceGroup:P6_3/mmc,id:mp-16319} |
| RD_008676156372_000 | computation | Elasticity matrix and bulk modulus of CoKO in AFLOW crystal prototype ABC2_tP8_129_c_c_ac. Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_778386573617_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_008677795446_000 | computation | Reference Data From Materials Project: {formula:TmIr,spaceGroup:Pm-3m,id:mp-11483} |
| RD_008679648064_000 | computation | Reference Data From Materials Project: {formula:NaTaO3,spaceGroup:Ccmm,id:mp-4699} |
| RD_008679798956_000 | computation | BCoY in AFLOW crystal prototype AB4C_hP12_191_c_di_ab (metal-boride; B1Ca1Ni4, ICSD #36504). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008692483675_000 | computation | Reference Data From Materials Project: {formula:Eu,spaceGroup:Fm-3m,id:mp-623532} |
| RD_008706562958_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Co, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-102) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_008708530968_000 | computation | CCrNb in AFLOW crystal prototype AB3C3_cF112_227_c_de_f (Fe3W3C). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008709906024_000 | computation | CaCrFLi in AFLOW crystal prototype ABC6D_hP18_163_b_c_i_d (Colquiriite (LiCaAlF6)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008717084674_000 | computation | AlLaO in AFLOW crystal prototype ABC3_hR10_167_b_a_e (PrNiO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008724313767_000 | computation | FPb in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008724317166_000 | computation | CdOOs in AFLOW crystal prototype A2B7C2_cF88_227_c_af_d (Pyrochlore Iridate). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008748121633_000 | computation | GeSZr in AFLOW crystal prototype ABC_tP6_129_a_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008748779851_000 | computation | CuMnSSi in AFLOW crystal prototype A2BC4D_oP16_31_b_a_2ab_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008754684680_000 | computation | ErPtSi in AFLOW crystal prototype AB2C2_tI10_139_a_d_e (metallic; Ag2Ba1Sn2, ICSD #25332). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008754922919_000 | computation | PRb in AFLOW crystal prototype A11B3_oP56_60_c5d_cd. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008758834961_000 | computation | Reference Data From Materials Project: {formula:YbNiB4,spaceGroup:Pmcb,id:mp-21181} |
| RD_008759522287_000 | computation | Reference Data From Materials Project: {formula:CsLiH4SO5,spaceGroup:Cm,id:mp-755891} |
| RD_008762479452_000 | computation | Elasticity matrix and bulk modulus of NiSi in AFLOW crystal prototype AB2_cF12_225_a_c (Fluorite (CaF$_{2}$, $C1$) Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_312575737940_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_008767507814_000 | computation | BMoNi in AFLOW crystal prototype A2B2C_oI10_71_e_g_c (metal-boride; B2Co1W2, ICSD #16776). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008775014936_000 | computation | AuLiMgSn in AFLOW crystal prototype ABCD_cF16_216_a_b_c_d (Quaternary Heusler). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008775818467_000 | computation | Reference Data From Materials Project: {formula:MgBeAl4O8,spaceGroup:P6_3mc,id:mp-554364} |
| RD_008780359367_000 | computation | Reference Data From Materials Project: {formula:LuInAu2,spaceGroup:Fm-3m,id:mp-30393} |
| RD_008787067850_000 | computation | Reference Data From Materials Project: {formula:NbSe2,spaceGroup:P-6m2,id:mp-643063} |
| RD_008801756228_000 | computation | Reference Data From Materials Project: {formula:BaCN2,spaceGroup:R-3c,id:mp-28898} |
| RD_008841162000_000 | computation | Sn in AFLOW crystal prototype A_tI2_139_a (alpha-Pa). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008841302148_000 | computation | Reference Data From Materials Project: {formula:RbCuF3,spaceGroup:Pm-3m,id:mp-554601} |
| RD_008843431427_000 | computation | Reference Data From Materials Project: {formula:Sr2SnS3F2,spaceGroup:Pnam,id:mp-17676} |
| RD_008860663430_000 | computation | BaOTc in AFLOW crystal prototype AB3C_hP30_194_bf_hk_af. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008876287318_000 | computation | Reference Data From Materials Project: {formula:LiCo7O7F,spaceGroup:P3m1,id:mp-764039} |
| RD_008909534564_000 | computation | Reference Data From Materials Project: {formula:LiIn2Rh,spaceGroup:Fm-3m,id:mp-13396} |
| RD_008910261698_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571593} |
| RD_008921019272_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008921770067_000 | computation | Elasticity matrix and bulk modulus of AlCaSi in AFLOW crystal prototype ABC_hP3_187_a_d_e (BaPtSb Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_576432024907_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_008923688826_000 | computation | Reference Data From Materials Project: {formula:Na3AlP2,spaceGroup:Imcb,id:mp-5122} |
| RD_008930149672_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(SiO4)2,spaceGroup:P1,id:mp-850240} |
| RD_008932274660_000 | computation | Reference Data From Materials Project: {formula:Y3Se4,spaceGroup:C2/m,id:mp-32727} |
| RD_008937042382_000 | computation | AlSiSm in AFLOW crystal prototype A2B2C_hP5_164_d_d_a (metal-nitride; Mg2N2Sr1, ICSD #410826). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008940562452_000 | computation | KNaOTh in AFLOW crystal prototype A3BC6D2_mC48_15_af_e_3f_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008945040702_000 | computation | FGa in AFLOW crystal prototype A3B_hR8_167_e_b (FeF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_008951482629_000 | computation | Elasticity matrix and bulk modulus of BeS in AFLOW crystal prototype AB_cF8_216_a_c (Zincblende (ZnAs, $B3$) Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_768905325811_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_008975314901_000 | computation | GeSr in AFLOW crystal prototype A2B_hP3_164_d_a (sc derivative). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009008680875_000 | computation | Reference Data From Materials Project: {formula:CeMgGa,spaceGroup:P-62m,id:mp-21375} |
| RD_009024181517_000 | computation | CeFe in AFLOW crystal prototype A2B17_hR19_166_c_cdfh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009031508016_000 | computation | Reference Data From Materials Project: {formula:Ba4Ge20Au3,spaceGroup:Pm-3n,id:mp-21839} |
| RD_009037160345_000 | computation | Reference Data From Materials Project: {formula:PtO2,spaceGroup:P-3m1,id:mp-617} |
| RD_009043207217_000 | computation | Reference Data From Materials Project: {formula:Mn3(OF2)2,spaceGroup:P4_2/mnm,id:mp-850148} |
| RD_009056026705_000 | computation | Reference Data From Materials Project: {formula:CsUCrO6,spaceGroup:P2_1/c,id:mp-697804} |
| RD_009056604373_000 | computation | Reference Data From Materials Project: {formula:Li4V2Co3Sn3O16,spaceGroup:Cm,id:mp-778338} |
| RD_009057702718_000 | computation | BaOTi in AFLOW crystal prototype AB3C_tP5_99_b_ac_a (Tetragonal PZT [PbO3]). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009073043102_000 | computation | Reference Data From Materials Project: {formula:CsCeSiSe4,spaceGroup:P2_12_12_1,id:mp-573969} |
| RD_009084901892_000 | computation | BaMgSb in AFLOW crystal prototype AB2C2_hP5_164_a_d_d (metal-nitride; Mg2N2Sr1, ICSD #410826). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009085138910_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4O8,spaceGroup:C2/m,id:mp-769728} |
| RD_009090689475_000 | computation | P in AFLOW crystal prototype A_aP24_2_12i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009099945638_000 | computation | SiV in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009110230782_000 | computation | Reference Data From Materials Project: {formula:Li2NiP2O7,spaceGroup:C2/c,id:mp-585297} |
| RD_009110974929_000 | computation | HNNiOS in AFLOW crystal prototype A12B2CD10E2_aP27_2_6i_i_a_5i_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009112219965_000 | computation | Reference Data From Materials Project: {formula:Ti2Bi2O7,spaceGroup:Fd-3m,id:mp-559482} |
| RD_009122220888_000 | computation | SnTe in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009123401781_000 | computation | Reference Data From Materials Project: {formula:Al2SiO5,spaceGroup:Cmcm,id:mp-9516} |
| RD_009133385126_000 | computation | Elasticity matrix and bulk modulus of HfOSr in AFLOW crystal prototype AB3C_cP5_221_b_c_a (Cubic Perovskite (CaTiO$_{3}$, $E2_{1}$) Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_346517038715_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_009135321892_000 | computation | FHMgSb in AFLOW crystal prototype A14B2CD2_oP76_62_4c5d_d_c_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009142371833_000 | computation | Reference Data From Materials Project: {formula:LiCr4(PO4)3,spaceGroup:Pnma,id:mp-780337} |
| RD_009149812631_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_165463712608_000 and ClusterEnergyAndForces_6atom_Si__TE_165463712608_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_009153272626_000 | computation | Reference Data From Materials Project: {formula:ZnO,spaceGroup:Fm-3m,id:mp-2229} |
| RD_009153335086_000 | computation | Reference Data From Materials Project: {formula:CuSnRh2,spaceGroup:Fm-3m,id:mp-30595} |
| RD_009167486336_000 | computation | FeNd in AFLOW crystal prototype A17B2_hR19_166_cdfh_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009174551241_000 | computation | Reference Data From Materials Project: {formula:BeF2,spaceGroup:I-43m,id:mp-561543} |
| RD_009180864861_000 | computation | Reference Data From Materials Project: {formula:Cu2HgI4,spaceGroup:I-42m,id:mp-23353} |
| RD_009180916736_000 | computation | OW in AFLOW crystal prototype A3B_tP16_130_cf_c (metal-oxide; O3W1, ICSD #50732). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009203878010_000 | computation | AsCuK in AFLOW crystal prototype A2BC5_oC32_63_f_c_c2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009208292726_000 | computation | Reference Data From Materials Project: {formula:Dy(Ni2P)2,spaceGroup:P4_2/mnm,id:mp-866032} |
| RD_009219598318_000 | computation | HLi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009221554101_000 | computation | AlCuTb in AFLOW crystal prototype A8B4C_tI26_139_ij_f_a (metallic; Al8Ca1Cu4, ICSD #57539). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009224519654_000 | computation | Reference Data From Materials Project: {formula:Ba5(Ga3O7)2,spaceGroup:Cmc2_1,id:mp-771208} |
| RD_009240873060_000 | computation | Reference Data From Materials Project: {formula:FeSeBr7,spaceGroup:Pc,id:mp-607953} |
| RD_009252627999_000 | computation | BaOSi in AFLOW crystal prototype A3B5C_tI36_140_ah_cl_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009255016051_000 | computation | Reference Data From Materials Project: {formula:Fe10O11F9,spaceGroup:P1,id:mp-773541} |
| RD_009265710777_000 | computation | Reference Data From Materials Project: {formula:KV(CuS2)2,spaceGroup:Cc2m,id:mp-6376} |
| RD_009272137202_000 | computation | CoSc in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009285424251_000 | computation | Reference Data From Materials Project: {formula:ErTaO4,spaceGroup:C2/c,id:mp-5503} |
| RD_009295210411_000 | computation | W in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009297077484_000 | computation | Reference Data From Materials Project: {formula:Na4Co2O5,spaceGroup:P2_1/c,id:mp-779871} |
| RD_009309260320_000 | computation | CoMnP in AFLOW crystal prototype ABC_oP12_62_c_c_c (metallic; Ca1Mg1Sn1, ICSD #42757). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009313349971_000 | computation | YZn in AFLOW crystal prototype AB5_hP6_191_a_cg (CaCu5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009315640634_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2,id:mp-556662} |
| RD_009324514707_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:C2mm,id:mp-779244} |
| RD_009331425934_000 | computation | NNa in AFLOW crystal prototype A3B_mC8_12_ai_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009350531381_000 | computation | HKOP in AFLOW crystal prototype A2BC4D_oF64_43_b_a_2b_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009353240154_000 | computation | OPu in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009356751136_000 | computation | HoRh in AFLOW crystal prototype AB2_cF24_227_a_d (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009360310589_000 | computation | Reference Data From Materials Project: {formula:CsTiF4,spaceGroup:P4/nmm,id:mp-504701} |
| RD_009382964122_000 | computation | Reference Data From Materials Project: {formula:Mg(CoGe)6,spaceGroup:P6/mmm,id:mp-12398} |
| RD_009385132638_000 | computation | CoScSi in AFLOW crystal prototype A16B6C7_cF116_225_2f_e_ad. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009392498805_000 | computation | SbZnZr in AFLOW crystal prototype A3BC5_hP18_193_g_b_dg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009407176877_000 | computation | DyOV in AFLOW crystal prototype AB4C_tI24_141_a_h_b (Zircon). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009411003886_000 | computation | Reference Data From Materials Project: {formula:Li4B2O5,spaceGroup:C2/c,id:mp-768884} |
| RD_009424384841_000 | computation | Reference Data From Materials Project: {formula:Li6CoCl8,spaceGroup:Fm-3m,id:mp-505391} |
| RD_009451718620_000 | computation | Reference Data From Materials Project: {formula:Nd2Fe14B,spaceGroup:P4_2/mnm,id:mp-616958} |
| RD_009454922046_000 | computation | Reference Data From Materials Project: {formula:Lu2TeO6,spaceGroup:P4_2/mnm,id:mp-756389} |
| RD_009457114346_000 | computation | Reference Data From Materials Project: {formula:Nb3Co2Si,spaceGroup:Fd-3m,id:mp-505627} |
| RD_009459773224_000 | computation | AgAsCsS in AFLOW crystal prototype A2BCD3_mP28_14_2e_e_e_3e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009482189613_000 | computation | Reference Data From Materials Project: {formula:Li3V3(PO4)4,spaceGroup:P1,id:mp-763523} |
| RD_009487663377_000 | computation | HInOS in AFLOW crystal prototype A11BC13D2_mP108_14_11e_e_13e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009494750755_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009510366606_000 | computation | TeZn in AFLOW crystal prototype AB_oC8_63_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009511465618_000 | computation | Reference Data From Materials Project: {formula:K3CO3F,spaceGroup:R-3c,id:mp-8773} |
| RD_009511547861_000 | computation | Reference Data From Materials Project: {formula:CoWO4,spaceGroup:P2/c,id:mp-19092} |
| RD_009543654382_000 | computation | Reference Data From Materials Project: {formula:Dy5Ti5O17,spaceGroup:Pmn2_1,id:mp-778274} |
| RD_009546554769_000 | computation | Reference Data From Materials Project: {formula:Sr5Ta4O15,spaceGroup:P-3m1,id:mp-769297} |
| RD_009551852420_000 | computation | Reference Data From Materials Project: {formula:TmSnAu,spaceGroup:P6_3mc,id:mp-16741} |
| RD_009561224502_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P6_3,id:mp-868420} |
| RD_009564302111_000 | computation | Reference Data From Materials Project: {formula:Gd2Zr2O7,spaceGroup:Pnmb,id:mp-35735} |
| RD_009564523740_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_009577742404_000 | computation | Reference Data From Materials Project: {formula:Er3CrB7,spaceGroup:Cmcm,id:mp-14503} |
| RD_009579918559_000 | computation | Reference Data From Materials Project: {formula:TaPO5,spaceGroup:P2_1/m,id:mp-541740} |
| RD_009581727976_000 | computation | Reference Data From Materials Project: {formula:Li13(FeO6)2,spaceGroup:P1,id:mp-763678} |
| RD_009601074618_000 | computation | CHNdOP in AFLOW crystal prototype AB2CD6E2_mC48_12_i_2i_g_3j_j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009606606567_000 | computation | Reference Data From Materials Project: {formula:Yb2(ZnGe)3,spaceGroup:C2/m,id:mp-569434} |
| RD_009610666725_000 | computation | BiFK in AFLOW crystal prototype AB6C_cI64_206_a_e_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009611148687_000 | computation | Reference Data From Materials Project: {formula:AlAgB,spaceGroup:F-43m,id:mp-631568} |
| RD_009620330708_000 | computation | LuN in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009636968769_000 | computation | ClNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009637071783_000 | computation | Reference Data From Materials Project: {formula:Sc2AlSi2,spaceGroup:P4/mbm,id:mp-10676} |
| RD_009642483681_000 | computation | Reference Data From Materials Project: {formula:La7Ni3,spaceGroup:P6_3mc,id:mp-573855} |
| RD_009649419248_000 | computation | Reference Data From Materials Project: {formula:YBi,spaceGroup:Fm-3m,id:mp-23241} |
| RD_009649518983_000 | computation | Elasticity matrix and bulk modulus of OTi in AFLOW crystal prototype AB3_hP8_193_b_g. Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_582878022736_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_009653193832_000 | computation | Elasticity matrix and bulk modulus of InNTi in AFLOW crystal prototype ABC2_hP8_194_c_a_f (AlCCr$_{2}$ Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_043293703993_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_009658568708_000 | computation | EuS in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009659536478_000 | computation | Reference Data From Materials Project: {formula:Rb3AuO,spaceGroup:Pm-3m,id:mp-4405} |
| RD_009661435216_000 | computation | Reference Data From Materials Project: {formula:U2Fe2Sn,spaceGroup:P4/mbm,id:mp-21357} |
| RD_009668142089_000 | computation | Reference Data From Materials Project: {formula:NaSm(PS3)2,spaceGroup:P2_1/c,id:mp-561232} |
| RD_009675615217_000 | computation | Reference Data From Materials Project: {formula:KBiF4,spaceGroup:Fd-3m,id:mp-581857} |
| RD_009675718175_000 | computation | AuLaO in AFLOW crystal prototype ABC3_oP20_57_d_d_ce. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009678156948_000 | computation | Reference Data From Materials Project: {formula:NdCoO3,spaceGroup:Pnam,id:mp-24882} |
| RD_009678363877_000 | computation | KOTa in AFLOW crystal prototype A3B8C_tI24_121_ad_2i_b (metal-oxide; Cr1K3O8, ICSD #9356). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009686474097_000 | computation | Reference Data From Materials Project: {formula:Dy2S3,spaceGroup:I-42d,id:mp-32826} |
| RD_009689575938_000 | computation | ClLiMo in AFLOW crystal prototype A13BC6_aP40_2_13i_i_6i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009692143103_000 | computation | CCoSn in AFLOW crystal prototype AB3C_cP5_221_b_c_a (Cubic Perovskite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009694642714_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764483} |
| RD_009695308214_000 | computation | Elasticity matrix and bulk modulus of PtY in AFLOW crystal prototype A2B_cF24_227_c_b (Cu$_{2}$Mg Cubic Laves ($C15$) Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_667374882776_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_009705617064_000 | computation | Reference Data From Materials Project: {formula:Y2SO2,spaceGroup:P-3m1,id:mp-12894} |
| RD_009715441318_000 | computation | Reference Data From Materials Project: {formula:Nd2In,spaceGroup:P6_3/mmc,id:mp-21295} |
| RD_009724712736_000 | computation | Reference Data From Materials Project: {formula:TiBe,spaceGroup:Pm-3m,id:mp-11279} |
| RD_009734050986_000 | computation | CeP in AFLOW crystal prototype AB5_mP24_11_2e_2e4f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009735998361_000 | computation | CuOPSr in AFLOW crystal prototype AB8C2D2_mC26_12_a_2ij_i_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009738345833_000 | computation | Reference Data From Materials Project: {formula:BaIrO3,spaceGroup:C2/m,id:mp-542897} |
| RD_009744344602_000 | computation | KNiP in AFLOW crystal prototype A2BC2_oC20_63_2c_a_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009745528410_000 | computation | Reference Data From Materials Project: {formula:CaGa2,spaceGroup:P6_3/mmc,id:mp-11284} |
| RD_009751033913_000 | computation | Elasticity matrix and bulk modulus of FXe in AFLOW crystal prototype A2B_tI6_139_e_a. Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_931512166289_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_009752500020_000 | computation | Reference Data From Materials Project: {formula:Sm2B5,spaceGroup:P2_1/c,id:mp-570421} |
| RD_009754626219_000 | computation | Reference Data From Materials Project: {formula:Li2V3CuO8,spaceGroup:Cc,id:mp-776749} |
| RD_009787518381_000 | computation | Reference Data From Materials Project: {formula:Pb,spaceGroup:Im-3m,id:mp-22692} |
| RD_009796796398_000 | computation | CuGeHo in AFLOW crystal prototype A2B2C_tI10_139_d_e_a (metallic; Ba1Mn2Sn2, ICSD #405). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009818059919_000 | computation | CuGdKS in AFLOW crystal prototype AB2CD4_oC32_63_c_f_c_acf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009823710961_000 | computation | Reference Data From Materials Project: {formula:ThRu3C,spaceGroup:Pm-3m,id:mp-22394} |
| RD_009825711841_000 | computation | BFNa in AFLOW crystal prototype AB4C_oC24_63_c_fg_c (Anhydrite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009830951372_000 | computation | HKLaOS in AFLOW crystal prototype A2BCD9E2_hP45_154_c_b_a_a4c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009835853383_000 | computation | Reference Data From Materials Project: {formula:Sb(PO3)5,spaceGroup:P2_1/c,id:mp-684537} |
| RD_009840668821_000 | computation | COTl in AFLOW crystal prototype A2B2C_oP40_19_4a_4a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009853028014_000 | computation | Reference Data From Materials Project: {formula:RbLi7(NiO3)2,spaceGroup:C2/m,id:mp-769676} |
| RD_009853740754_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:I-4m2,id:mp-766953} |
| RD_009856147399_000 | computation | Reference Data From Materials Project: {formula:Li3Sb,spaceGroup:Fm-3m,id:mp-2074} |
| RD_009867261605_000 | computation | Reference Data From Materials Project: {formula:NaVF3,spaceGroup:Pm-3m,id:mp-555391} |
| RD_009875331495_000 | computation | PbU in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009876247484_000 | computation | Reference Data From Materials Project: {formula:RbAl(SO10)2,spaceGroup:Pa3,id:mp-795584} |
| RD_009899871131_000 | computation | Reference Data From Materials Project: {formula:Dy5C2I9,spaceGroup:P2_1/c,id:mp-570607} |
| RD_009903200290_000 | computation | CdCe in AFLOW crystal prototype A11B_cP36_221_agij_c (BaHg11). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009903683383_000 | computation | NiY in AFLOW crystal prototype A5B_hP6_191_cg_a (CaCu5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009907538514_000 | computation | Reference Data From Materials Project: {formula:LiSc2Pt,spaceGroup:Fm-3m,id:mp-865444} |
| RD_009908506822_000 | computation | Sc in AFLOW crystal prototype A_tI8_140_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009909844883_000 | computation | HgOP in AFLOW crystal prototype A7B10C2_mP38_14_a3e_5e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009910369490_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pcmn,id:mp-18997} |
| RD_009912060496_000 | computation | Reference Data From Materials Project: {formula:La2Ti3O9,spaceGroup:I23,id:mp-754191} |
| RD_009916540785_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:Cc,id:mp-764358} |
| RD_009920024007_000 | computation | Reference Data From Materials Project: {formula:BaLa2Br8,spaceGroup:P2/c,id:mp-771981} |
| RD_009923981401_000 | computation | Reference Data From Materials Project: {formula:Cu3N,spaceGroup:Pm-3m,id:mp-13480} |
| RD_009926741779_000 | computation | Reference Data From Materials Project: {formula:CdTeMoO6,spaceGroup:P-42_1m,id:mp-565932} |
| RD_009939996094_000 | computation | BeCu in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009944225712_000 | computation | Reference Data From Materials Project: {formula:La3CuSnS7,spaceGroup:P6_3,id:mp-510566} |
| RD_009948493473_000 | computation | Reference Data From Materials Project: {formula:Ge2Te5As2,spaceGroup:P-3m1,id:mp-14791} |
| RD_009952293969_000 | computation | BiTe in AFLOW crystal prototype A2B3_hR5_166_c_ac (Bi2Te3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009959609056_000 | computation | ClNdOTa in AFLOW crystal prototype A2B2C7D2_mC26_12_i_i_a3i_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009960967005_000 | computation | Reference Data From Materials Project: {formula:CuSeO3,spaceGroup:P-1,id:mp-560049} |
| RD_009968339405_000 | computation | PtY in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009972762303_000 | computation | Reference Data From Materials Project: {formula:NaAcAu2,spaceGroup:Fm-3m,id:mp-864803} |
| RD_009974817765_000 | computation | Elasticity matrix and bulk modulus of W in AFLOW crystal prototype A_cP8_223_ac. Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_467052428291_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_009981957195_000 | computation | LaMgTl in AFLOW crystal prototype ABC_hP9_189_f_g_ad (metallic; Mg1Sn1Yb1, ICSD #54344). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_009996662568_000 | computation | Reference Data From Materials Project: {formula:LiMo2(PO4)3,spaceGroup:C2/m,id:mp-32081} |
| RD_010001486295_000 | computation | Reference Data From Materials Project: {formula:LiSb(TeO4)3,spaceGroup:P2,id:mp-761825} |
| RD_010005039184_000 | computation | NW in AFLOW crystal prototype A2B_hP6_194_e_c (metal-nitride; N2Ta1, ICSD #290431). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010015961914_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010017750733_000 | computation | Reference Data From Materials Project: {formula:TmSnRh,spaceGroup:P-62m,id:mp-11974} |
| RD_010017828023_000 | computation | Reference Data From Materials Project: {formula:Nd(SiPt)2,spaceGroup:I4/mmm,id:mp-20950} |
| RD_010036731003_000 | computation | BW in AFLOW crystal prototype A5B2_hP14_194_abcf_f (W2B5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010066141099_000 | computation | Reference Data From Materials Project: {formula:Fe5(O4F)2,spaceGroup:P1,id:mp-775445} |
| RD_010077831295_000 | computation | Reference Data From Materials Project: {formula:NaV(GeO3)2,spaceGroup:C2/c,id:mp-565634} |
| RD_010079937780_000 | computation | FeGe in AFLOW crystal prototype A2B_hP6_194_ac_d (Ni2In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010086093825_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P3m1,id:mp-568735} |
| RD_010090845635_000 | computation | CuFeGeSe in AFLOW crystal prototype A2BCD4_tI16_121_d_a_b_i (Stannite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010097210260_000 | computation | SeSn in AFLOW crystal prototype AB_oP8_62_c_c (SnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010104998232_000 | computation | CKNO in AFLOW crystal prototype ABC3D6_tI88_109_b_b_bc_2b2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010120963408_000 | computation | CaPPd in AFLOW crystal prototype A4B5C5_oC56_63_2f_5c_a4c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010143326858_000 | computation | Reference Data From Materials Project: {formula:ZnSe,spaceGroup:F-43m,id:mp-1190} |
| RD_010143522923_000 | computation | GaLa in AFLOW crystal prototype A6B_tP14_125_gm_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010144159445_000 | computation | ClFe in AFLOW crystal prototype A2B_mC6_12_i_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010147167072_000 | computation | GeMgO in AFLOW crystal prototype ABC3_oC20_63_a_c_cf (Post-perovskite/V3AsC). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010155803523_000 | computation | HoMn in AFLOW crystal prototype AB2_cF24_227_a_d (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010158662824_000 | computation | Reference Data From Materials Project: {formula:Cs7Au5O2,spaceGroup:Immm,id:mp-510075} |
| RD_010158679080_000 | computation | Reference Data From Materials Project: {formula:InP2H4NO8,spaceGroup:P2_1/c,id:mp-698151} |
| RD_010163104385_000 | computation | Reference Data From Materials Project: {formula:Mo(PO4)2,spaceGroup:P2_12_12_1,id:mp-32056} |
| RD_010163360050_000 | computation | Reference Data From Materials Project: {formula:NaMgPb2,spaceGroup:Fm-3m,id:mp-865107} |
| RD_010181154065_000 | computation | ClCrO in AFLOW crystal prototype ABC_oP6_59_a_b_a (FeOCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010189589403_000 | computation | Reference Data From Materials Project: {formula:K2Pr4Cl9O2,spaceGroup:P2_1/m,id:mp-558801} |
| RD_010201993461_000 | computation | BCLuNi in AFLOW crystal prototype ABCD_tP8_129_c_c_c_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010223664106_000 | computation | Reference Data From Materials Project: {formula:Co21O40,spaceGroup:I-4,id:mp-851287} |
| RD_010224937975_000 | computation | CDyRe in AFLOW crystal prototype A2B2C_oP20_62_2c_2c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010229039113_000 | computation | Reference Data From Materials Project: {formula:Rb2Cr2O7,spaceGroup:C2/c,id:mp-19658} |
| RD_010237178850_000 | computation | Reference Data From Materials Project: {formula:MgAg,spaceGroup:Pm-3m,id:mp-2696} |
| RD_010242839009_000 | computation | BrTeTl in AFLOW crystal prototype A6BC2_tP18_128_eh_a_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010252043089_000 | computation | Reference Data From Materials Project: {formula:CoB12H28(NO15)2,spaceGroup:P-1,id:mp-735475} |
| RD_010253325624_000 | computation | AlCe in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010254174370_000 | computation | Reference Data From Materials Project: {formula:Gd3Al5O12,spaceGroup:Ia-3d,id:mp-14133} |
| RD_010256533450_000 | computation | AuSnY in AFLOW crystal prototype ABC_hP6_186_b_b_a (metallic; Au1Pr1Sn1, ICSD #54997). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010261501771_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010266913262_000 | computation | Reference Data From Materials Project: {formula:YbSiAg,spaceGroup:P-62m,id:mp-16241} |
| RD_010279855551_000 | computation | AlPu in AFLOW crystal prototype A3B_oC48_63_cfgh_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010289932500_000 | computation | Reference Data From Materials Project: {formula:TiNiSn,spaceGroup:F-43m,id:mp-924130} |
| RD_010302793241_000 | computation | Reference Data From Materials Project: {formula:HfSb2,spaceGroup:Pmnn,id:mp-2180} |
| RD_010302848173_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010310192170_000 | computation | Reference Data From Materials Project: {formula:FeCoH18(NCl)6,spaceGroup:Pa3,id:mp-24447} |
| RD_010329569088_000 | computation | GePr in AFLOW crystal prototype AB_oC8_63_c_c (CrB). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010337553401_000 | computation | Reference Data From Materials Project: {formula:AcMg,spaceGroup:Pm-3m,id:mp-866286} |
| RD_010340130478_000 | computation | RuZn in AFLOW crystal prototype AB3_tI16_139_e_cde (Al3Zr). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010340921163_000 | computation | NdPtSi in AFLOW crystal prototype AB2C2_tI10_139_a_d_e (metallic; Ag2Ba1Sn2, ICSD #25332). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010352535878_000 | computation | FeSe in AFLOW crystal prototype AB_oC8_67_a_g (alpha-FeSe). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010387157016_000 | computation | RbTe in AFLOW crystal prototype A2B_hP6_194_ac_d (Ni2In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010388150595_000 | computation | GaMn in AFLOW crystal prototype A5B2_tP14_127_cj_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010389997213_000 | computation | Reference Data From Materials Project: {formula:CdSnO3,spaceGroup:Pbnm,id:mp-849371} |
| RD_010390381071_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:Pnma,id:mp-777702} |
| RD_010417926500_000 | computation | FHMnO in AFLOW crystal prototype A8B24C3D12_aP47_2_4i_12i_ai_6i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010418395342_000 | computation | Reference Data From Materials Project: {formula:ScCu,spaceGroup:Pm-3m,id:mp-1169} |
| RD_010422426628_000 | computation | ErO in AFLOW crystal prototype A2B3_cI80_206_ad_e (N2Zn3, ICSD #84918). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010431354403_000 | computation | Reference Data From Materials Project: {formula:Sr5(SnP3)2,spaceGroup:Pmcb,id:mp-18458} |
| RD_010434227362_000 | computation | Elasticity matrix and bulk modulus of IrSnZr in AFLOW crystal prototype ABC_hP18_190_bf_g_h. Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_240681570725_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_010435016533_000 | computation | BeTi in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010435049455_000 | computation | Reference Data From Materials Project: {formula:SnF2,spaceGroup:C2/c,id:mp-2843} |
| RD_010445934328_000 | computation | CrLiORb in AFLOW crystal prototype ABC4D_hP14_159_b_b_bc_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010452869503_000 | computation | HfOV in AFLOW crystal prototype AB7C2_cP40_205_a_bd_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010459450112_000 | computation | BFeOPb in AFLOW crystal prototype ABC4D_oP28_62_c_a_2cd_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010468935605_000 | computation | HfNi in AFLOW crystal prototype A9B11_tI40_87_a2h_bdi. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010476864825_000 | computation | HgPt in AFLOW crystal prototype A4B_cI10_229_c_a (beta-Hg4Pt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010487081603_000 | computation | ClNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010489641209_000 | computation | Reference Data From Materials Project: {formula:Co3Se4,spaceGroup:C2/m,id:mp-11800} |
| RD_010491938326_000 | computation | Reference Data From Materials Project: {formula:TiF3,spaceGroup:C2/m,id:mp-634867} |
| RD_010492603632_000 | computation | Reference Data From Materials Project: {formula:Ag15P4S16Cl3,spaceGroup:I-43d,id:mp-560328} |
| RD_010492688148_000 | computation | Reference Data From Materials Project: {formula:SmAsPd,spaceGroup:P6_3mc,id:mp-8951} |
| RD_010496666505_000 | computation | AuBe in AFLOW crystal prototype AB12_tI26_139_a_fij (Mn12Th). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010511016561_000 | computation | Elasticity matrix and bulk modulus of BiOV in AFLOW crystal prototype AB4C_tI24_141_a_h_b (Zircon (ZrSiO$_{4}$, $S1_{1}$) Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_647644015905_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_010515963320_000 | computation | AlDy in AFLOW crystal prototype A17B2_hP38_194_fgjk_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010520468227_000 | computation | Reference Data From Materials Project: {formula:Nb6Tl3SBr17,spaceGroup:C2/c,id:mp-680340} |
| RD_010531571509_000 | computation | CaHO in AFLOW crystal prototype AB2C2_hP5_164_a_d_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010536849607_000 | computation | AgPt in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010551349301_000 | computation | ErSTl in AFLOW crystal prototype AB2C_hR4_166_a_c_b (Caswellsilverite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010553411676_000 | computation | Reference Data From Materials Project: {formula:K2S,spaceGroup:P6_3/mmc,id:mp-559278} |
| RD_010563603079_000 | computation | Reference Data From Materials Project: {formula:NaPH3NO3,spaceGroup:P6_3,id:mp-632684} |
| RD_010570507856_000 | computation | ErFK in AFLOW crystal prototype A3B10C_cF112_225_e_fh_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010572063051_000 | computation | Reference Data From Materials Project: {formula:GaCuSe2,spaceGroup:I-42d,id:mp-4840} |
| RD_010579519888_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010583615301_000 | computation | Reference Data From Materials Project: {formula:SnAu,spaceGroup:P6_3/mmc,id:mp-1775} |
| RD_010596149994_000 | computation | CoZr in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010596318367_000 | computation | Reference Data From Materials Project: {formula:Er2Tc2O7,spaceGroup:Fd-3m,id:mp-557806} |
| RD_010627199993_000 | computation | Reference Data From Materials Project: {formula:SrLiLa7Fe3O16,spaceGroup:P4mm,id:mp-779957} |
| RD_010627760576_000 | computation | AsHgK in AFLOW crystal prototype ABC_hP6_194_c_d_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010632835607_000 | computation | Reference Data From Materials Project: {formula:Lu2B4O9,spaceGroup:P-1,id:mp-772781} |
| RD_010639574673_000 | computation | NaOSe in AFLOW crystal prototype A2B4C_oF56_70_e_h_a (Thenardite [Na2SO4 (V)]). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010639781826_000 | computation | AsGaPd in AFLOW crystal prototype ABC5_tP7_123_b_c_ai. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010643070945_000 | computation | AlSc in AFLOW crystal prototype AB2_hP6_194_c_ad (Ni2In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010647580217_000 | computation | Reference Data From Materials Project: {formula:LiTiP2O7,spaceGroup:P1,id:mp-757797} |
| RD_010655980241_000 | computation | PuS in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010660982663_000 | computation | CaFOP in AFLOW crystal prototype A5BC12D3_hP42_176_fh_a_2hi_h (Fluorapatite [Ca5F(PO4)3]). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010667644415_000 | computation | Reference Data From Materials Project: {formula:Sm3MnAlS7,spaceGroup:P6_3,id:mp-867965} |
| RD_010676683883_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010678165032_000 | computation | Elasticity matrix and bulk modulus of AuInLa in AFLOW crystal prototype ABC_hP9_189_ad_g_f. Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_375477754645_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_010679050496_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Ni3(WO8)2,spaceGroup:Cm,id:mp-772358} |
| RD_010679907159_000 | computation | HNOPS in AFLOW crystal prototype A4BC2DE_oP108_62_2c5d_cd_2c2d_cd_cd. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010689042003_000 | computation | Reference Data From Materials Project: {formula:Li4Co3O3F4,spaceGroup:I4/mmm,id:mp-763954} |
| RD_010700455490_000 | computation | GaGd in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010741500187_000 | computation | KOPY in AFLOW crystal prototype AB12C4D_mC72_15_e_6f_2f_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010744186372_000 | computation | CoCuOP in AFLOW crystal prototype ABC7D2_aP11_1_a_a_7a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010745597281_000 | computation | Reference Data From Materials Project: {formula:Tl2SnCl6,spaceGroup:Fm-3m,id:mp-27832} |
| RD_010753947544_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3(PO4)4,spaceGroup:P-1,id:mp-780548} |
| RD_010778381937_000 | computation | Reference Data From Materials Project: {formula:Pu2Co17,spaceGroup:P6_3/mmc,id:mp-568820} |
| RD_010785373471_000 | computation | Elasticity matrix and bulk modulus of BaGePd in AFLOW crystal prototype AB3C_tI10_107_a_ab_a (BaNiSn$_{3}$ Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_731615195173_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_010790342649_000 | computation | OSi in AFLOW crystal prototype A2B_cP12_205_c_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010791690542_000 | computation | CSiTi in AFLOW crystal prototype A2BC3_hP12_194_f_b_af. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010792026029_000 | computation | Reference Data From Materials Project: {formula:U4Si6Tc7,spaceGroup:Im-3m,id:mp-20471} |
| RD_010796726918_000 | computation | Reference Data From Materials Project: {formula:HoGeAu,spaceGroup:F-43m,id:mp-13308} |
| RD_010808609718_000 | computation | Reference Data From Materials Project: {formula:Ca3Fe2(SiO4)3,spaceGroup:Ia-3d,id:mp-19535} |
| RD_010812526584_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Zr, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-8635) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_010836980992_000 | computation | Reference Data From Materials Project: {formula:Li3Bi(PO4)2,spaceGroup:C2/m,id:mp-760655} |
| RD_010837855721_000 | computation | CrLaSb in AFLOW crystal prototype ABC3_oP20_57_c_d_c2d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010840887352_000 | computation | ClCuRb in AFLOW crystal prototype A3BC2_oP24_62_3c_c_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010844659481_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_010853237702_000 | computation | AsOYZn in AFLOW crystal prototype ABCD_tP8_129_c_a_c_b (LaOAgS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010871825583_000 | computation | Reference Data From Materials Project: {formula:CsTm2Cu3Se5,spaceGroup:Cmcm,id:mp-581749} |
| RD_010872640072_000 | computation | CaHOV in AFLOW crystal prototype AB19C23D5_aP96_2_i_19i_23i_5i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010873429509_000 | computation | Reference Data From Materials Project: {formula:Tm8Ga3Co,spaceGroup:P6_3mc,id:mp-540856} |
| RD_010876123757_000 | computation | AlTb in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010885461028_000 | computation | CrS in AFLOW crystal prototype A2B3_hR10_148_abc_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010887482766_000 | computation | CuNiSb in AFLOW crystal prototype AB2C_cF16_225_a_c_b (Heusler). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010902625574_000 | computation | Reference Data From Materials Project: {formula:Co(ReO4)2,spaceGroup:P-3m1,id:mp-31516} |
| RD_010923562626_000 | computation | Elasticity matrix and bulk modulus of OSr in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt/Halite (NaCl, $B1$) Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_728471731578_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_010929979071_000 | computation | Elasticity matrix and bulk modulus of BeNSr in AFLOW crystal prototype A2B2C_tI20_140_h_h_a. Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_431063222628_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_010929989115_000 | computation | CoKS in AFLOW crystal prototype A2B9C7_cP72_198_2a_3a2b_a2b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010939331945_000 | computation | Reference Data From Materials Project: {formula:Y14(InRh)3,spaceGroup:P4_2/nmc,id:mp-646110} |
| RD_010942244539_000 | computation | CoSnTi in AFLOW crystal prototype A2BC_cF16_225_c_a_b (Heusler). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010947090794_000 | computation | Reference Data From Materials Project: {formula:RbUAgS3,spaceGroup:Cmcm,id:mp-13350} |
| RD_010958530305_000 | computation | Reference Data From Materials Project: {formula:K3VSO3,spaceGroup:P2_1/m,id:mp-565879} |
| RD_010965065983_000 | computation | Reference Data From Materials Project: {formula:Li24Ti11CrO36,spaceGroup:P1,id:mp-779361} |
| RD_010965985021_000 | computation | Reference Data From Materials Project: {formula:NdAgAs2,spaceGroup:P4/nmm,id:mp-10816} |
| RD_010967562083_000 | computation | DyNi in AFLOW crystal prototype AB2_cF24_227_a_d (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010975046291_000 | computation | OZn in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010983867868_000 | computation | NiSe in AFLOW crystal prototype A3B2_hR5_155_e_c (Hazelwoodite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_010993673133_000 | computation | Reference Data From Materials Project: {formula:NaCe4I7N2,spaceGroup:Pc2_1n,id:mp-646565} |
| RD_010995630444_000 | computation | BHN in AFLOW crystal prototype AB6C_mP16_4_a_6a_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011008288726_000 | computation | CU in AFLOW crystal prototype A2B_tI6_139_e_a (KO2 binary oxide (R. Friedrich), ICSD #38245). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011009982643_000 | computation | CTlY in AFLOW crystal prototype ABC3_cP5_221_b_a_c (Cubic Perovskite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011018097007_000 | computation | GdSb in AFLOW crystal prototype A4B3_cI28_220_c_a (Th3P4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011020308252_000 | computation | Reference Data From Materials Project: {formula:Co3(P2O7)2,spaceGroup:P-1,id:mp-767437} |
| RD_011037824528_000 | computation | Reference Data From Materials Project: {formula:Gd2Zr2O7,spaceGroup:Fd-3m,id:mp-510605} |
| RD_011053284278_000 | computation | BrFGe in AFLOW crystal prototype A2B10C_mP26_14_e_5e_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011056136124_000 | computation | Reference Data From Materials Project: {formula:Pm2LiSi,spaceGroup:Fm-3m,id:mp-863697} |
| RD_011060520927_000 | computation | Reference Data From Materials Project: {formula:Na3PH22(SO4)3,spaceGroup:Pna2_1,id:mp-761853} |
| RD_011060806617_000 | computation | Reference Data From Materials Project: {formula:Sc2AgAu,spaceGroup:Fm-3m,id:mp-862703} |
| RD_011069220762_000 | computation | Reference Data From Materials Project: {formula:Pr5O9,spaceGroup:P2_1/c,id:mp-559956} |
| RD_011077822179_000 | computation | Reference Data From Materials Project: {formula:Fe19Co5O32,spaceGroup:C2/m,id:mp-762884} |
| RD_011083199093_000 | computation | Reference Data From Materials Project: {formula:As2Ir,spaceGroup:P2_1/c,id:mp-15649} |
| RD_011084714929_000 | computation | BaORuTb in AFLOW crystal prototype A3B9C2D_hP30_194_bf_hk_f_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011093350245_000 | computation | Reference Data From Materials Project: {formula:FeCu2H21(O5F4)2,spaceGroup:P1,id:mp-40573} |
| RD_011096342144_000 | computation | CuFFeHO in AFLOW crystal prototype AB8C2D4E2_mC68_15_a_2e3f_f_2f_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011110713854_000 | computation | Reference Data From Materials Project: {formula:Mo4P7O24,spaceGroup:P-1,id:mp-32099} |
| RD_011111635902_000 | computation | FePV in AFLOW crystal prototype ABC_oP12_62_c_c_c (metallic; Ca1Mg1Sn1, ICSD #42757). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011115455506_000 | computation | Reference Data From Materials Project: {formula:Li4TiCr5O12,spaceGroup:P-1,id:mp-765301} |
| RD_011116133881_000 | computation | CeMoO in AFLOW crystal prototype A3BC7_oP44_19_3a_a_7a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011117504842_000 | computation | Reference Data From Materials Project: {formula:K6Ge2O7,spaceGroup:Pc,id:mp-5116} |
| RD_011125136721_000 | computation | MgTh in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011127248445_000 | computation | GaS in AFLOW crystal prototype A2B3_mC20_9_2a_3a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011131703368_000 | computation | Reference Data From Materials Project: {formula:Li3Ni3SbO8,spaceGroup:R-3m,id:mp-772577} |
| RD_011136079374_000 | computation | BPtY in AFLOW crystal prototype AB2C_hP12_180_d_i_c (metal-boride; B1Ce1Pt2, ICSD #90403). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011143059993_000 | computation | Reference Data From Materials Project: {formula:K3Na3TeP6(HO4)6,spaceGroup:C2/c,id:mp-707985} |
| RD_011143875072_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(PO4)6,spaceGroup:P1,id:mp-767970} |
| RD_011165643897_000 | computation | Reference Data From Materials Project: {formula:K2WO4,spaceGroup:P2_1/c,id:mp-772367} |
| RD_011166216053_000 | computation | Reference Data From Materials Project: {formula:CrO2,spaceGroup:Pmnn,id:mp-715488} |
| RD_011167656263_000 | computation | Elasticity matrix and bulk modulus of DyGeIn in AFLOW crystal prototype A2B2C_tP10_127_h_g_a (Mo$_{2}$FeB$_{2}$ Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_885063301273_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_011168004754_000 | computation | Reference Data From Materials Project: {formula:V3(O2F)2,spaceGroup:P1,id:mp-763026} |
| RD_011191797163_000 | computation | Reference Data From Materials Project: {formula:Na4Si23,spaceGroup:Pm-3n,id:mp-186} |
| RD_011192665235_000 | computation | Reference Data From Materials Project: {formula:Li2Si4(NiO4)3,spaceGroup:Pnma,id:mp-850495} |
| RD_011199295802_000 | computation | Reference Data From Materials Project: {formula:V6O7F5,spaceGroup:P1,id:mp-778750} |
| RD_011204016099_000 | computation | Reference Data From Materials Project: {formula:TmBRh3,spaceGroup:Pm-3m,id:mp-5438} |
| RD_011212966275_000 | computation | Reference Data From Materials Project: {formula:Li6CrNiP2(CO7)2,spaceGroup:Pm,id:mp-767290} |
| RD_011217356474_000 | computation | Reference Data From Materials Project: {formula:ZrO,spaceGroup:Fm-3m,id:mp-10197} |
| RD_011219572200_000 | computation | DyPt in AFLOW crystal prototype AB_oP8_62_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011221834947_000 | computation | CdHoS in AFLOW crystal prototype AB2C4_cF56_227_a_d_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011227102877_000 | computation | Reference Data From Materials Project: {formula:Ta6Fe16Si7,spaceGroup:Fm-3m,id:mp-542996} |
| RD_011238808074_000 | computation | Reference Data From Materials Project: {formula:Mn5Pb(SO4)6,spaceGroup:P-3,id:mp-579561} |
| RD_011255944207_000 | computation | Reference Data From Materials Project: {formula:YbZnSn,spaceGroup:P6_3mc,id:mp-11831} |
| RD_011257510138_000 | computation | Reference Data From Materials Project: {formula:Fe3(OF)2,spaceGroup:P2_1/c,id:mp-767081} |
| RD_011261112142_000 | computation | OSi in AFLOW crystal prototype A2B_hP12_194_cg_f (beta-Tridymite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011264855501_000 | computation | Reference Data From Materials Project: {formula:Sr2CoReO6,spaceGroup:I4/m,id:mp-31515} |
| RD_011265377106_000 | computation | Reference Data From Materials Project: {formula:Pr30Ti24Se58I8O25,spaceGroup:Fm-3m,id:mp-556938} |
| RD_011278422140_000 | computation | Reference Data From Materials Project: {formula:PmAg3,spaceGroup:Fm-3m,id:mp-862878} |
| RD_011287080702_000 | computation | Reference Data From Materials Project: {formula:TbGa3,spaceGroup:P6_3/mmc,id:mp-867246} |
| RD_011302507183_000 | computation | Elasticity matrix and bulk modulus of ErMgSe in AFLOW crystal prototype A2BC4_cF56_227_c_b_e (Spinel (Al$_{2}$MgO$_{4}$, $H1_{1}$) Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_520964315631_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_011320766307_000 | computation | Reference Data From Materials Project: {formula:LiBi(PO3)4,spaceGroup:P2_1/c,id:mp-673023} |
| RD_011326349246_000 | computation | Reference Data From Materials Project: {formula:NaH3O2,spaceGroup:P2_1/c,id:mp-625391} |
| RD_011328531424_000 | computation | Reference Data From Materials Project: {formula:KNaThF6,spaceGroup:P-3,id:mp-556741} |
| RD_011330636222_000 | computation | RbTe in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011335564536_000 | computation | Reference Data From Materials Project: {formula:SmAlSi,spaceGroup:I4_1md,id:mp-12804} |
| RD_011336755224_000 | computation | Reference Data From Materials Project: {formula:Li2Co(SiO3)2,spaceGroup:C2/c,id:mp-763389} |
| RD_011369613727_000 | computation | CMn in AFLOW crystal prototype A2B5_mC28_15_f_e2f (B2Pd5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011391672712_000 | computation | AuSe in AFLOW crystal prototype AB_mC8_12_ad_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011401106942_000 | computation | Reference Data From Materials Project: {formula:Th(PS3)2,spaceGroup:P4_2/m,id:mp-14249} |
| RD_011404672317_000 | computation | MgOP in AFLOW crystal prototype A3B8C2_mP26_14_ae_4e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011408536759_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3ZnO8,spaceGroup:P2_13,id:mp-774797} |
| RD_011412271837_000 | computation | Reference Data From Materials Project: {formula:Nd2MgAl,spaceGroup:Fm-3m,id:mp-864610} |
| RD_011416471294_000 | computation | GeHoNi in AFLOW crystal prototype ABC_oP12_62_c_c_c (metallic; Ni1Sn1Tb1, ICSD #54301). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011422812287_000 | computation | Reference Data From Materials Project: {formula:ZnCdPt2,spaceGroup:P4/mmm,id:mp-30493} |
| RD_011425959527_000 | computation | Reference Data From Materials Project: {formula:NbSe2,spaceGroup:P-3m1,id:mp-10228} |
| RD_011439885726_000 | computation | HfNi in AFLOW crystal prototype AB_oC8_63_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011465753748_000 | computation | Reference Data From Materials Project: {formula:Gd2CdO4,spaceGroup:Fd-3m,id:mp-754093} |
| RD_011466312588_000 | computation | SbZr in AFLOW crystal prototype A2B_oP24_58_4g_2g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011471119783_000 | computation | Reference Data From Materials Project: {formula:CsU2O6,spaceGroup:Fd-3m,id:mp-7322} |
| RD_011474534439_000 | computation | Elasticity matrix and bulk modulus of BaOSn in AFLOW crystal prototype AB3C_cP5_221_a_c_b (Cubic Perovskite (CaTiO$_{3}$, $E2_{1}$) Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_155314294567_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_011476524623_000 | computation | BFK in AFLOW crystal prototype A6B6C_mC104_15_6f_6f_ce. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011479142910_000 | computation | Reference Data From Materials Project: {formula:Sr,spaceGroup:P6_3/mmc,id:mp-139} |
| RD_011499502590_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3FeO8,spaceGroup:R3m,id:mp-775079} |
| RD_011503534046_000 | computation | MgZn in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011511367938_000 | computation | CSiTi in AFLOW crystal prototype A2BC3_hP12_194_f_b_af. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011514954574_000 | computation | Elasticity matrix and bulk modulus of BaPdS in AFLOW crystal prototype ABC2_oC16_63_c_a_g. Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_292869385834_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_011517510473_000 | computation | ClTlW in AFLOW crystal prototype A6B2C_cF36_225_e_c_a (K2PtCl6). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011531989876_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_011538776481_000 | computation | Reference Data From Materials Project: {formula:K2SrCu(NO2)6,spaceGroup:Fmmm,id:mp-12161} |
| RD_011550880603_000 | computation | Reference Data From Materials Project: {formula:ReH8(NCl3)2,spaceGroup:Fm-3m,id:mp-632724} |
| RD_011553480650_000 | computation | AlNSr in AFLOW crystal prototype A2B4C3_oP36_52_cd_2e_ce. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011556249479_000 | computation | Reference Data From Materials Project: {formula:PrBS3,spaceGroup:Pna2_1,id:mp-862754} |
| RD_011561246727_000 | computation | AlBeO in AFLOW crystal prototype A2BC4_oP28_62_ac_c_2cd (Forsterite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011566877665_000 | computation | ErFe in AFLOW crystal prototype AB2_cF24_227_a_d (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011569520176_000 | computation | CoNaOSi in AFLOW crystal prototype AB2C10D4_aP34_2_i_2i_10i_4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011573888461_000 | computation | Reference Data From Materials Project: {formula:FeSiGe,spaceGroup:Cmce,id:mp-640075} |
| RD_011575620128_000 | computation | Reference Data From Materials Project: {formula:Ce3Nd2O9,spaceGroup:I-4m2,id:mp-676077} |
| RD_011585829107_000 | computation | Reference Data From Materials Project: {formula:UH14(NO2)4,spaceGroup:Pbca,id:mp-721180} |
| RD_011586153133_000 | computation | Reference Data From Materials Project: {formula:Ba2Zn(BO2)6,spaceGroup:P-1,id:mp-558680} |
| RD_011586188930_000 | computation | Reference Data From Materials Project: {formula:ErNi2,spaceGroup:Fd-3m,id:mp-1939} |
| RD_011590241883_000 | computation | Reference Data From Materials Project: {formula:VPO5,spaceGroup:P4_2/mbc,id:mp-581161} |
| RD_011592387308_000 | computation | CoHO in AFLOW crystal prototype ABC2_hP8_194_a_c_f (metal carbo-nitride; C1N2Ni1, ICSD #249388). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011598119641_000 | computation | AuLiS in AFLOW crystal prototype ABC_oF48_70_c_e_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011604808515_000 | computation | SnTb in AFLOW crystal prototype A4B5_oP36_62_2cd_c2d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011628596075_000 | computation | Reference Data From Materials Project: {formula:Sc5Cl8,spaceGroup:C2/m,id:mp-542449} |
| RD_011629374083_000 | computation | Reference Data From Materials Project: {formula:InCu6ClO8,spaceGroup:Fm-3m,id:mp-616501} |
| RD_011631902269_000 | computation | CeRh in AFLOW crystal prototype AB2_cF24_227_a_d (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011647789488_000 | computation | Reference Data From Materials Project: {formula:Fe2C8SO10,spaceGroup:P2_1/c,id:mp-647840} |
| RD_011658325594_000 | computation | Reference Data From Materials Project: {formula:Be,spaceGroup:P6_3/mmc,id:mp-87} |
| RD_011663162713_000 | computation | LaO in AFLOW crystal prototype A2B3_hP5_189_c_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011665153072_000 | computation | CsFeO in AFLOW crystal prototype ABC2_cF32_227_b_a_c (metal-nitride; Cs1N2Nb1, ICSD #72546). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011684623295_000 | computation | Reference Data From Materials Project: {formula:YbKO2,spaceGroup:R-3m,id:mp-755010} |
| RD_011686662620_000 | computation | Reference Data From Materials Project: {formula:Mn7C3,spaceGroup:Pnma,id:mp-21256} |
| RD_011703541623_000 | computation | Elasticity matrix and bulk modulus of AgPS in AFLOW crystal prototype A3BC4_oP16_31_ab_a_2ab. Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_729098977941_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_011711057695_000 | computation | Reference Data From Materials Project: {formula:Eu(ReO4)2,spaceGroup:P-3,id:mp-754760} |
| RD_011717562004_000 | computation | Reference Data From Materials Project: {formula:LiGd(PO3)4,spaceGroup:C2/c,id:mp-6248} |
| RD_011720180688_000 | computation | AsSe in AFLOW crystal prototype AB_mP32_14_4e_4e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011720564051_000 | computation | CFeNPb in AFLOW crystal prototype A6BC6D2_hP15_147_g_a_g_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011720632072_000 | computation | Reference Data From Materials Project: {formula:SiP3H29C10BrN,spaceGroup:P2_1/c,id:mp-24830} |
| RD_011724339182_000 | computation | Reference Data From Materials Project: {formula:VFeH2O5,spaceGroup:P-1,id:mp-25533} |
| RD_011725960979_000 | computation | HISi in AFLOW crystal prototype A3BC_mP20_14_3e_e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011729236918_000 | computation | Reference Data From Materials Project: {formula:Cr4Co3(PO4)6,spaceGroup:P-1,id:mp-24893} |
| RD_011732091052_000 | computation | Reference Data From Materials Project: {formula:TeIr,spaceGroup:P6_3/mmc,id:mp-10187} |
| RD_011740492827_000 | computation | Reference Data From Materials Project: {formula:Rb17Fe5O16,spaceGroup:Cm,id:mp-770295} |
| RD_011759553399_000 | computation | Reference Data From Materials Project: {formula:Mn7Sn(PO4)12,spaceGroup:P1,id:mp-778765} |
| RD_011780978224_000 | computation | GaNiTb in AFLOW crystal prototype ABC_oP12_62_c_c_c (metallic; Al1Ce1Pt1, ICSD #150172). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011789855288_000 | computation | Reference Data From Materials Project: {formula:BBr3,spaceGroup:P6_3/m,id:mp-23225} |
| RD_011810484347_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_160162914153_000 and ClusterEnergyAndForces_4atom_Si__TE_160162914153_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_011812782306_000 | computation | Reference Data From Materials Project: {formula:MnFeCo(PO4)3,spaceGroup:Pm,id:mp-763446} |
| RD_011822044161_000 | computation | CuInSe in AFLOW crystal prototype ABC2_tI16_122_a_b_d (Chalcopyrite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011856640509_000 | computation | Reference Data From Materials Project: {formula:Y2Si4CN6,spaceGroup:P2_1/c,id:mp-6353} |
| RD_011861136144_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P2_1/m,id:mp-540068} |
| RD_011866159517_000 | computation | Reference Data From Materials Project: {formula:Pr(ReO4)2,spaceGroup:P-3,id:mp-754632} |
| RD_011875875572_000 | computation | FS in AFLOW crystal prototype A6B_mC42_12_3i3j_ai. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011877106690_000 | computation | CuGdGe in AFLOW crystal prototype A2BC2_tI10_139_d_a_e (metallic; Ba1Mn2Sn2, ICSD #405). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011878634108_000 | computation | Reference Data From Materials Project: {formula:YBr2,spaceGroup:P4_2/mnm,id:mp-865534} |
| RD_011879678193_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6SO16,spaceGroup:I-43m,id:mp-14150} |
| RD_011889861308_000 | computation | Reference Data From Materials Project: {formula:Hg(AsO3)2,spaceGroup:P-31m,id:mp-3810} |
| RD_011893771992_000 | computation | BCaLaO in AFLOW crystal prototype A3B4CD10_mC36_8_ab_2b_a_2a4b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011894428717_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P-1,id:mp-769944} |
| RD_011898546819_000 | computation | BaClF in AFLOW crystal prototype ABC_tP6_129_c_c_a (metal-oxide; K1Na1O1, ICSD #32743). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011903898892_000 | computation | CaOTe in AFLOW crystal prototype AB8C3_mC48_15_e_4f_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011908015635_000 | computation | Elasticity matrix and bulk modulus of BaGePt in AFLOW crystal prototype AB3C_tI10_107_a_ab_a (BaNiSn$_{3}$ Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_123739707245_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_011918882717_000 | computation | Reference Data From Materials Project: {formula:KTlO,spaceGroup:C2/m,id:mp-27716} |
| RD_011924373304_000 | computation | VZr in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011926213957_000 | computation | RbSb in AFLOW crystal prototype A3B_hP8_194_bf_c (Na3As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011942366296_000 | computation | Reference Data From Materials Project: {formula:NiCO3,spaceGroup:R-3c,id:mp-19147} |
| RD_011956581748_000 | computation | C in AFLOW crystal prototype A_hR4_166_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_011963997961_000 | computation | Reference Data From Materials Project: {formula:Ti2ZnRe,spaceGroup:Fm-3m,id:mp-866183} |
| RD_011964698713_000 | computation | Reference Data From Materials Project: {formula:V3(O2F)2,spaceGroup:P1,id:mp-780828} |
| RD_011977460845_000 | computation | Reference Data From Materials Project: {formula:MnTlH2OF4,spaceGroup:C2/c,id:mp-743564} |
| RD_011979196849_000 | computation | Reference Data From Materials Project: {formula:Y4Ga2O9,spaceGroup:P2_1/c,id:mp-769409} |
| RD_011983163847_000 | computation | Reference Data From Materials Project: {formula:LiFeO3,spaceGroup:C2/m,id:mp-763700} |
| RD_011991969816_000 | computation | Reference Data From Materials Project: {formula:K2ReCl5O,spaceGroup:Pcmn,id:mp-556347} |
| RD_012001596120_000 | computation | Reference Data From Materials Project: {formula:Er3CrS6,spaceGroup:Pmnn,id:mp-18420} |
| RD_012004422678_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-557308} |
| RD_012011442781_000 | computation | AgDyTe in AFLOW crystal prototype ABC2_tP8_113_a_c_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012014443522_000 | computation | AlOP in AFLOW crystal prototype AB4C_hP72_184_d_4d_d (Al). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012019207581_000 | computation | Reference Data From Materials Project: {formula:TlCu5Se3,spaceGroup:P4_2/mnm,id:mp-541923} |
| RD_012019809411_000 | computation | Reference Data From Materials Project: {formula:La3C2I3,spaceGroup:C222_1,id:mp-569686} |
| RD_012023305083_000 | computation | BeSi in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012037227745_000 | computation | Reference Data From Materials Project: {formula:Dy5NiPb3,spaceGroup:P6_3/mcm,id:mp-640372} |
| RD_012037832250_000 | computation | Sn in AFLOW crystal prototype A_tI4_141_a (betaSn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012048190239_000 | computation | PSTl in AFLOW crystal prototype AB4C3_oP32_62_c_2cd_cd. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012056200961_000 | computation | OZr in AFLOW crystal prototype A2B_tP6_137_d_a (ZrO2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012064515513_000 | computation | Elasticity matrix and bulk modulus of GaMgSm in AFLOW crystal prototype ABC_hP9_189_ad_g_f. Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_080555494941_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 2} |
| RD_012072662828_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_235416817122_000 and ClusterEnergyAndForces_4atom_Si__TE_235416817122_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_012089527086_000 | computation | Reference Data From Materials Project: {formula:Y4InIr,spaceGroup:F-43m,id:mp-672679} |
| RD_012099067759_000 | computation | Reference Data From Materials Project: {formula:NiP2(H4O5)2,spaceGroup:P2_1/c,id:mp-542954} |
| RD_012104047850_000 | computation | AsORbTi in AFLOW crystal prototype AB5CD_oP64_33_2a_10a_2a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012113615872_000 | computation | Reference Data From Materials Project: {formula:CoSb3,spaceGroup:Im3,id:mp-1317} |
| RD_012122896132_000 | computation | Reference Data From Materials Project: {formula:Y3DyO6,spaceGroup:C2,id:mp-757197} |
| RD_012125452185_000 | computation | Reference Data From Materials Project: {formula:Ba,spaceGroup:P6/mmm,id:mp-605790} |
| RD_012126721572_000 | computation | HKMnOP in AFLOW crystal prototype ABCD10E3_mC64_15_c_e_d_5f_ef. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012134677096_000 | computation | Reference Data From Materials Project: {formula:Nb4Ni2C,spaceGroup:Fd-3m,id:mp-864841} |
| RD_012135565713_000 | computation | Elasticity matrix and bulk modulus of BaGeIr in AFLOW crystal prototype AB3C_tI10_107_a_ab_a (BaNiSn$_{3}$ Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_244718320521_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_012138590020_000 | computation | Reference Data From Materials Project: {formula:Na2SiF6,spaceGroup:P321,id:mp-3775} |
| RD_012147894104_000 | computation | CeNi in AFLOW crystal prototype AB2_cF24_227_a_d (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012148271660_000 | computation | Reference Data From Materials Project: {formula:Zn(InS2)2,spaceGroup:P3m1,id:mp-22253} |
| RD_012151852590_000 | computation | AlSm in AFLOW crystal prototype AB_oP16_57_cd_2d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012154779881_000 | computation | CuInMn in AFLOW crystal prototype A2BC_cF16_225_c_a_b (Heusler). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012157299271_000 | computation | Reference Data From Materials Project: {formula:DyRh,spaceGroup:Pm-3m,id:mp-232} |
| RD_012158179892_000 | computation | BrCsNi in AFLOW crystal prototype A3BC_hP10_194_h_c_a (metal-nitride; Ba3N1Na1, ICSD #67497). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012164003479_000 | computation | Reference Data From Materials Project: {formula:BeSiRh2,spaceGroup:Fm-3m,id:mp-867767} |
| RD_012174908242_000 | computation | AgBrW in AFLOW crystal prototype AB7C3_mP44_14_e_7e_3e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012176452946_000 | computation | Reference Data From Materials Project: {formula:Co3P4O15,spaceGroup:Pn2_1a,id:mp-850473} |
| RD_012184791832_000 | computation | Reference Data From Materials Project: {formula:LiCuO2,spaceGroup:P3m1,id:mp-754912} |
| RD_012207123617_000 | computation | OZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012210754947_000 | computation | Reference Data From Materials Project: {formula:Li6MnV3(PO4)6,spaceGroup:P1,id:mp-764585} |
| RD_012211163568_000 | computation | Reference Data From Materials Project: {formula:MnCd6O8,spaceGroup:Fm-3m,id:mp-761295} |
| RD_012213834672_000 | computation | Reference Data From Materials Project: {formula:Ho2CF2,spaceGroup:P-3m1,id:mp-9006} |
| RD_012222088616_000 | computation | Reference Data From Materials Project: {formula:Sr2PbO4,spaceGroup:Pmcb,id:mp-20944} |
| RD_012233906265_000 | computation | Reference Data From Materials Project: {formula:H4CN2O,spaceGroup:P4_12_12,id:mp-720526} |
| RD_012257488625_000 | computation | InMoS in AFLOW crystal prototype AB6C8_hR15_148_a_f_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012278835967_000 | computation | Reference Data From Materials Project: {formula:Li5FeS4,spaceGroup:Pmmn,id:mp-756173} |
| RD_012286372936_000 | computation | Reference Data From Materials Project: {formula:Li10Mn3F16,spaceGroup:R-3m,id:mp-778351} |
| RD_012304804833_000 | computation | KNa in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012326527300_000 | computation | Reference Data From Materials Project: {formula:LiNdTiO4,spaceGroup:P4/nmm,id:mp-10520} |
| RD_012332718517_000 | computation | SeYb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012338725665_000 | computation | AuIn in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012339085409_000 | computation | Reference Data From Materials Project: {formula:NaSe,spaceGroup:P6_3/mmc,id:mp-15668} |
| RD_012351856449_000 | computation | U in AFLOW crystal prototype A_oC4_63_c (alpha-Uranium). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012354530277_000 | computation | FU in AFLOW crystal prototype A3B_hP24_185_ab2c_c (Cu3P). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012368336402_000 | computation | FeNi in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012373279500_000 | computation | Reference Data From Materials Project: {formula:Ho2C,spaceGroup:R-3m,id:mp-1640} |
| RD_012374316604_000 | computation | Reference Data From Materials Project: {formula:RuC,spaceGroup:P-6m2,id:mp-10030} |
| RD_012378722789_000 | computation | Reference Data From Materials Project: {formula:LuPO4,spaceGroup:I4_1/a,id:mp-555586} |
| RD_012378939458_000 | computation | Reference Data From Materials Project: {formula:Co3Cu3(TeO8)2,spaceGroup:P1,id:mp-761933} |
| RD_012392636319_000 | computation | ClCsFSb in AFLOW crystal prototype ABC3D_tI48_121_f_de_ij_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012392868552_000 | computation | CoGaLu in AFLOW crystal prototype AB5C_tP7_123_b_ci_a (HoCoGa5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012397230732_000 | computation | AlNiTb in AFLOW crystal prototype AB2C2_oI10_71_a_f_h (metallic; Ce2Ni2Sn1, ICSD #55495). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012398464948_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012403750445_000 | computation | Reference Data From Materials Project: {formula:Zr(MoO4)2,spaceGroup:Pmn2_1,id:mp-636731} |
| RD_012408541930_000 | computation | Reference Data From Materials Project: {formula:Na5Mn2P2(CO7)2,spaceGroup:P-1,id:mp-769536} |
| RD_012408617122_000 | computation | AlNb in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012426390989_000 | computation | MgOTi in AFLOW crystal prototype AB3C_hR10_148_c_f_c (Ilmenite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012428298513_000 | computation | BiOZn in AFLOW crystal prototype A12B20C_cI66_197_f_2cf_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012436506751_000 | computation | CoOU in AFLOW crystal prototype A3B8C2_oP26_58_af_2gh_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012451176054_000 | computation | FeTh in AFLOW crystal prototype A5B_oC12_65_aeh_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012454200918_000 | computation | CaCuGeO in AFLOW crystal prototype ABC2D6_mP40_14_e_e_2e_6e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012462039016_000 | computation | Reference Data From Materials Project: {formula:TiCo2,spaceGroup:Fd-3m,id:mp-695} |
| RD_012462802763_000 | computation | Reference Data From Materials Project: {formula:KLiSb(PO4)2,spaceGroup:P1,id:mp-761143} |
| RD_012463678543_000 | computation | OSn in AFLOW crystal prototype A2B_oP12_60_d_c (metal-oxide; O2Ti1, ICSD #15328). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012464009151_000 | computation | Reference Data From Materials Project: {formula:ScVRu2,spaceGroup:Fm-3m,id:mp-867137} |
| RD_012471489659_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Fe2P2(CO7)2,spaceGroup:P1,id:mp-771447} |
| RD_012474462214_000 | computation | Reference Data From Materials Project: {formula:Li4TiV4Cr4O18,spaceGroup:Pb2_1m,id:mp-767927} |
| RD_012476989993_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:Cm,id:mp-775863} |
| RD_012482657007_000 | computation | InTe in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012497798629_000 | computation | Reference Data From Materials Project: {formula:Li3(NiO2)4,spaceGroup:P-1,id:mp-764850} |
| RD_012499844742_000 | computation | Reference Data From Materials Project: {formula:NbN,spaceGroup:P6_3/mmc,id:mp-15799} |
| RD_012506804399_000 | computation | Reference Data From Materials Project: {formula:Ba2Si3Ag,spaceGroup:Fddd,id:mp-9867} |
| RD_012508698037_000 | computation | CuGeMnS in AFLOW crystal prototype A2BCD4_oP16_31_b_a_a_2ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012513043863_000 | computation | CdSe in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012515199738_000 | computation | AsGa in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012516510306_000 | computation | Reference Data From Materials Project: {formula:TiH2SO6,spaceGroup:P2_12_12_1,id:mp-505139} |
| RD_012518813896_000 | computation | CeHNO in AFLOW crystal prototype AB16C7D19_mC172_9_a_16a_7a_19a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012519758235_000 | computation | BSc in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012523216395_000 | computation | Reference Data From Materials Project: {formula:Yb11(U2S11)2,spaceGroup:C2/m,id:mp-683986} |
| RD_012524487409_000 | computation | Reference Data From Materials Project: {formula:Na2ThF6,spaceGroup:P321,id:mp-4829} |
| RD_012575060561_000 | computation | BSc in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012578681872_000 | computation | OPZr in AFLOW crystal prototype A7B2C_cP40_205_ad_c_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012589880672_000 | computation | CO in AFLOW crystal prototype AB2_tP6_136_a_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012594664202_000 | computation | Reference Data From Materials Project: {formula:DyBe13,spaceGroup:Fm-3c,id:mp-31189} |
| RD_012595732685_000 | computation | Reference Data From Materials Project: {formula:Li2V2Si4O11,spaceGroup:P-1,id:mp-761443} |
| RD_012602119201_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(P2O7)2,spaceGroup:P2_1,id:mp-779885} |
| RD_012605541550_000 | computation | Elasticity matrix and bulk modulus of Ti in AFLOW crystal prototype A_hP3_191_ad. Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_455934130096_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_012612203543_000 | computation | AlHO in AFLOW crystal prototype ABC2_oC16_63_c_a_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012614420323_000 | computation | MoS in AFLOW crystal prototype AB2_hP6_194_c_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012639940589_000 | computation | ClTb in AFLOW crystal prototype A3B_tP16_136_fj_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012646137202_000 | computation | BBe in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012648931919_000 | computation | NSr in AFLOW crystal prototype A6B_oF56_70_eh_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012660284693_000 | computation | HOU in AFLOW crystal prototype A8B8C_mC68_15_4f_4f_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012664532809_000 | computation | Reference Data From Materials Project: {formula:USnPt,spaceGroup:F-43m,id:mp-30848} |
| RD_012679002170_000 | computation | Reference Data From Materials Project: {formula:LiTi2O4,spaceGroup:P2/m,id:mp-675334} |
| RD_012683993701_000 | computation | Reference Data From Materials Project: {formula:NaCeTl2,spaceGroup:Fm-3m,id:mp-865089} |
| RD_012687706371_000 | computation | Reference Data From Materials Project: {formula:CsAuBr3,spaceGroup:I4/mmm,id:mp-569548} |
| RD_012690116675_000 | computation | Reference Data From Materials Project: {formula:Ba2Fe6O11,spaceGroup:Pnmn,id:mp-652683} |
| RD_012691163624_000 | computation | Reference Data From Materials Project: {formula:TaF5,spaceGroup:C2/m,id:mp-561197} |
| RD_012695317709_000 | computation | AlHOSi in AFLOW crystal prototype A3B3C10D2_aP36_2_3i_3i_10i_2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012695975158_000 | computation | Reference Data From Materials Project: {formula:V4(OF3)3,spaceGroup:P1,id:mp-779370} |
| RD_012696443413_000 | computation | Reference Data From Materials Project: {formula:IO2,spaceGroup:P2_1/c,id:mp-23170} |
| RD_012701204484_000 | computation | Reference Data From Materials Project: {formula:Sr16V12O39,spaceGroup:P1,id:mp-761824} |
| RD_012704727235_000 | computation | Reference Data From Materials Project: {formula:CuI,spaceGroup:P6_3mc,id:mp-569346} |
| RD_012709743654_000 | computation | Reference Data From Materials Project: {formula:ScInPt,spaceGroup:P-62m,id:mp-31297} |
| RD_012723460582_000 | computation | Reference Data From Materials Project: {formula:ScCuSn,spaceGroup:P6_3mc,id:mp-13203} |
| RD_012723689149_000 | computation | Reference Data From Materials Project: {formula:Sr(SiCu)2,spaceGroup:I4/mmm,id:mp-7877} |
| RD_012732790104_000 | computation | CeInPt in AFLOW crystal prototype ABC_hP9_189_f_g_ad (metallic; Bi1Dy1Rh1, ICSD #51845). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012736648758_000 | computation | Reference Data From Materials Project: {formula:ScO,spaceGroup:Fm-3m,id:mp-644481} |
| RD_012745800724_000 | computation | GeNd in AFLOW crystal prototype A2B_tI12_141_e_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012758132215_000 | computation | InYb in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012775258350_000 | computation | OSi in AFLOW crystal prototype A2B_cP24_198_ab_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012779407868_000 | computation | Reference Data From Materials Project: {formula:Li3VCr2O6,spaceGroup:C2/m,id:mp-770041} |
| RD_012779760934_000 | computation | Reference Data From Materials Project: {formula:FeSb,spaceGroup:P6_3/mmc,id:mp-2619} |
| RD_012804032198_000 | computation | PrPtSi in AFLOW crystal prototype A2B3C5_oI40_72_j_aj_bfj. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012819558378_000 | computation | Elasticity matrix and bulk modulus of MgNbO in AFLOW crystal prototype A3B6C11_hP20_164_ad_i_dfi. Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_005044867158_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_012836540036_000 | computation | CCuKN in AFLOW crystal prototype A2BCD2_mP24_14_2e_e_e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012845853810_000 | computation | Reference Data From Materials Project: {formula:TaAlCo2,spaceGroup:Fm-3m,id:mp-3340} |
| RD_012860289521_000 | computation | Reference Data From Materials Project: {formula:YH12(ClO2)3,spaceGroup:P2/c,id:mp-23958} |
| RD_012865724496_000 | computation | HISr in AFLOW crystal prototype ABC_tP6_129_a_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012868059799_000 | computation | BiNaOSb in AFLOW crystal prototype A2BC11D3_cP68_201_e_b_efh_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012871725991_000 | computation | ClCsIr in AFLOW crystal prototype A6B2C_cF36_225_e_c_a (K2PtCl6). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012873773497_000 | computation | AsRbTaTl in AFLOW crystal prototype A4B5CD2_oP48_62_2cd_c2d_c_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012886477978_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:P6_3/mmc,id:mp-7991} |
| RD_012893332942_000 | computation | CKO in AFLOW crystal prototype AB4C4_hR9_146_a_ab_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012893878360_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(NiO4)2,spaceGroup:P-1,id:mp-763752} |
| RD_012906679762_000 | computation | Reference Data From Materials Project: {formula:CaLaHg2,spaceGroup:Fm-3m,id:mp-862846} |
| RD_012907521382_000 | computation | CrO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012908025791_000 | computation | Reference Data From Materials Project: {formula:LaCd2,spaceGroup:P6/mmm,id:mp-12055} |
| RD_012911005819_000 | computation | Reference Data From Materials Project: {formula:Cs2KTiF6,spaceGroup:Fm-3m,id:mp-6178} |
| RD_012925053270_000 | computation | CoTa in AFLOW crystal prototype A3B_hR12_166_dh_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012927284964_000 | computation | BDyOs in AFLOW crystal prototype A4BC_oP24_55_4g_h_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012933506593_000 | computation | OSiZr in AFLOW crystal prototype A4BC_tI24_141_h_a_b (Zircon). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012936939896_000 | computation | CHNO in AFLOW crystal prototype AB3C5D4_oP52_19_a_3a_5a_4a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012937449906_000 | computation | Reference Data From Materials Project: {formula:Ti,spaceGroup:Im-3m,id:mp-73} |
| RD_012944302360_000 | computation | Reference Data From Materials Project: {formula:YbSnAu2,spaceGroup:Fm-3m,id:mp-865995} |
| RD_012946395463_000 | computation | AsBaSi in AFLOW crystal prototype A4B3C2_mC36_15_2f_3e_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012955713422_000 | computation | IrPPr in AFLOW crystal prototype ABC_tI12_109_a_a_a (LaPtSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012969629182_000 | computation | Reference Data From Materials Project: {formula:Pr5AgS8,spaceGroup:I-4,id:mp-34486} |
| RD_012986897416_000 | computation | Reference Data From Materials Project: {formula:Mg(CN)2,spaceGroup:P4_2nm,id:mp-36940} |
| RD_012987813440_000 | computation | LiNbO in AFLOW crystal prototype ABC3_hR10_161_a_a_b (Ferroelectric LiNbO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012988644366_000 | computation | AsCeFeO in AFLOW crystal prototype ABCD_tP8_129_c_c_b_a (LaOAgS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_012994298417_000 | computation | Reference Data From Materials Project: {formula:Mn2CuO4,spaceGroup:P3m1,id:mp-705626} |
| RD_012995647386_000 | computation | Reference Data From Materials Project: {formula:YIr2,spaceGroup:Fd-3m,id:mp-2762} |
| RD_012999656827_000 | computation | Elasticity matrix and bulk modulus of CRu in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt/Halite (NaCl, $B1$) Structure). Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_163497801804_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_013001665218_000 | computation | SY in AFLOW crystal prototype A3B2_mP30_11_9e_6e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013006841602_000 | computation | Reference Data From Materials Project: {formula:Rb3BrO,spaceGroup:Pm-3m,id:mp-30055} |
| RD_013013804862_000 | computation | BiIOTe in AFLOW crystal prototype ABC3D_mP24_14_e_e_3e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013027683255_000 | computation | Reference Data From Materials Project: {formula:Ta2C,spaceGroup:P-3m1,id:mp-7088} |
| RD_013030795425_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:Pbca,id:mp-866883} |
| RD_013033457495_000 | computation | GaNiZr in AFLOW crystal prototype A2BC6_hP9_189_c_b_fg (metallic; Co1Ga2Zr6, ICSD #20876). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013034291903_000 | computation | Reference Data From Materials Project: {formula:V2Te2O9,spaceGroup:P2_1/c,id:mp-510228} |
| RD_013034739491_000 | computation | Reference Data From Materials Project: {formula:Yb3NaTi2(SbO7)2,spaceGroup:P2/c,id:mp-695026} |
| RD_013038586471_000 | computation | Reference Data From Materials Project: {formula:Ba8Nb7O24,spaceGroup:P3m1,id:mp-780569} |
| RD_013046808316_000 | computation | Reference Data From Materials Project: {formula:LiVOF3,spaceGroup:Pc,id:mp-764685} |
| RD_013048788316_000 | computation | Reference Data From Materials Project: {formula:K2GaP2,spaceGroup:P2_1/c,id:mp-15417} |
| RD_013062495845_000 | computation | Reference Data From Materials Project: {formula:Cu3(AsO4)2,spaceGroup:P2_1/c,id:mp-554614} |
| RD_013064312156_000 | computation | Reference Data From Materials Project: {formula:LiVO2,spaceGroup:R-3m,id:mp-19340} |
| RD_013087067604_000 | computation | Reference Data From Materials Project: {formula:Hf2BiB,spaceGroup:F-43m,id:mp-631558} |
| RD_013089123798_000 | computation | Reference Data From Materials Project: {formula:Cs3As,spaceGroup:P6_3cm,id:mp-542220} |
| RD_013089514815_000 | computation | Reference Data From Materials Project: {formula:Na2AgSb,spaceGroup:Cmcm,id:mp-7392} |
| RD_013093550010_000 | computation | Reference Data From Materials Project: {formula:TlZn(PO3)3,spaceGroup:Pbcm,id:mp-557589} |
| RD_013101743519_000 | computation | STh in AFLOW crystal prototype A2B_oP12_62_2c_c (Cotunnite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013116736210_000 | computation | Reference Data From Materials Project: {formula:NpBe13,spaceGroup:Fm-3c,id:mp-30442} |
| RD_013118961688_000 | computation | CaORu in AFLOW crystal prototype AB3C_oP20_62_c_cd_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013126599657_000 | computation | Reference Data From Materials Project: {formula:VCu3S4,spaceGroup:P-43m,id:mp-3762} |
| RD_013128994831_000 | computation | CuRhS in AFLOW crystal prototype AB2C4_cF56_227_a_d_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013134200000_000 | computation | Elasticity matrix and bulk modulus of LiOSb in AFLOW crystal prototype AB3C_oP20_52_c_de_c. Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_277593056067_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_013136921482_000 | computation | FeScSi in AFLOW crystal prototype ABC2_oP48_55_ei_gi_2g2hi. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013146314595_000 | computation | Reference Data From Materials Project: {formula:ScTeO3F,spaceGroup:Pbnn,id:mp-13551} |
| RD_013148618670_000 | computation | Reference Data From Materials Project: {formula:In5Se5Br,spaceGroup:Pmn2_1,id:mp-510346} |
| RD_013150877334_000 | computation | Reference Data From Materials Project: {formula:YbNiSn,spaceGroup:Pmnb,id:mp-22162} |
| RD_013155541060_000 | computation | Reference Data From Materials Project: {formula:LiFe2OF5,spaceGroup:Pc,id:mp-777210} |
| RD_013168535051_000 | computation | Reference Data From Materials Project: {formula:EuCuAs,spaceGroup:P6_3/mmc,id:mp-22277} |
| RD_013171248742_000 | computation | MnOV in AFLOW crystal prototype A5B8C_mC56_12_abhij_4i2j_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013181959237_000 | computation | Reference Data From Materials Project: {formula:VO2F,spaceGroup:P-1,id:mp-765735} |
| RD_013193089337_000 | computation | Reference Data From Materials Project: {formula:ZrNi2Sn,spaceGroup:Fm-3m,id:mp-19877} |
| RD_013197367452_000 | computation | Reference Data From Materials Project: {formula:PuSb,spaceGroup:Fm-3m,id:mp-2566} |
| RD_013197504653_000 | computation | Reference Data From Materials Project: {formula:NdN,spaceGroup:Fm-3m,id:mp-2599} |
| RD_013203562514_000 | computation | CaHMnOSi in AFLOW crystal prototype ABCD5E_oP36_19_a_a_a_5a_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013205401549_000 | computation | Reference Data From Materials Project: {formula:V2NO,spaceGroup:I4_1/amd,id:mp-690555} |
| RD_013206936281_000 | computation | Reference Data From Materials Project: {formula:ScSi2,spaceGroup:P6/mmm,id:mp-2841} |
| RD_013209744909_000 | computation | Reference Data From Materials Project: {formula:CeBe13,spaceGroup:Fm-3c,id:mp-457} |
| RD_013217352393_000 | computation | CaMoO in AFLOW crystal prototype ABC4_tI24_88_a_b_f (CaMoO4, ICSD #417513). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013218360585_000 | computation | AlCsHN in AFLOW crystal prototype ABC8D4_tP28_85_a_c_2g_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013226749595_000 | computation | CaOS in AFLOW crystal prototype AB4C_hP18_180_c_k_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013235164302_000 | computation | AsGaO in AFLOW crystal prototype ABC4_hP18_152_a_b_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013262912137_000 | computation | LiNbO in AFLOW crystal prototype ABC3_hR10_161_a_a_b (Ferroelectric LiNbO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013267686247_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P2_1cn,id:mp-763196} |
| RD_013272946936_000 | computation | Reference Data From Materials Project: {formula:Ba2Ni7F18,spaceGroup:P-1,id:mp-560626} |
| RD_013298382733_000 | computation | Reference Data From Materials Project: {formula:Nd4(GeS4)3,spaceGroup:R3c,id:mp-560086} |
| RD_013304573576_000 | computation | Elasticity matrix and bulk modulus of ErSi in AFLOW crystal prototype AB2_tI12_141_a_e. Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_358745289163_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_013311055343_000 | computation | LaPdSi in AFLOW crystal prototype AB2C2_tI10_139_a_d_e (metallic; Ag2Ba1Sn2, ICSD #25332). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013323066388_000 | computation | Reference Data From Materials Project: {formula:HfAsRh,spaceGroup:F-43m,id:mp-961719} |
| RD_013326200662_000 | computation | AlCa in AFLOW crystal prototype A3B8_aP22_2_be2i_8i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013331587212_000 | computation | Reference Data From Materials Project: {formula:LiInO2,spaceGroup:I4_1/amd,id:mp-5488} |
| RD_013343422495_000 | computation | Reference Data From Materials Project: {formula:LaSc3(BO3)4,spaceGroup:C2/c,id:mp-6217} |
| RD_013355703430_000 | computation | Reference Data From Materials Project: {formula:NdP5,spaceGroup:P2_1/m,id:mp-7332} |
| RD_013356135759_000 | computation | Reference Data From Materials Project: {formula:Lu4Zn5Ge6,spaceGroup:Cmc2_1,id:mp-16190} |
| RD_013364243249_000 | computation | CaSi in AFLOW crystal prototype AB2_hR6_166_c_2c (CaSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013367496021_000 | computation | Reference Data From Materials Project: {formula:Li5Ti2Mn5O12,spaceGroup:C2,id:mp-771552} |
| RD_013372852232_000 | computation | Reference Data From Materials Project: {formula:Rb2Cr2O7,spaceGroup:P-1,id:mp-562133} |
| RD_013375946477_000 | computation | Reference Data From Materials Project: {formula:TmH16C4N11O13,spaceGroup:P-1,id:mp-722318} |
| RD_013378791783_000 | computation | Reference Data From Materials Project: {formula:SrBe3O4,spaceGroup:P-62c,id:mp-27791} |
| RD_013388822093_000 | computation | CInZr in AFLOW crystal prototype ABC2_hP8_194_a_c_f (AlCCr2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013391450875_000 | computation | Reference Data From Materials Project: {formula:MnF3,spaceGroup:C2/c,id:mp-556560} |
| RD_013405956581_000 | computation | CaClOP in AFLOW crystal prototype A5BC12D3_hP42_176_fh_b_2hi_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013413036900_000 | computation | CaClHO in AFLOW crystal prototype AB2C8D4_mP30_14_a_e_4e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013418902805_000 | computation | CoTa in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013419551781_000 | computation | SiU in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013437638658_000 | computation | GaIrU in AFLOW crystal prototype A5BC_tP7_123_ci_b_a (HoCoGa5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013439249722_000 | computation | Reference Data From Materials Project: {formula:AsS(ClF2)3,spaceGroup:P2_12_12_1,id:mp-556705} |
| RD_013448127020_000 | computation | AgNbO in AFLOW crystal prototype A2B4C11_mC68_9_2a_4a_11a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013456432645_000 | computation | CeSb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013474247666_000 | computation | Reference Data From Materials Project: {formula:Eu2Ca18P12(SO16)3,spaceGroup:P1,id:mp-677016} |
| RD_013485533537_000 | computation | CsGaSe in AFLOW crystal prototype A3BC3_mP28_14_3e_e_3e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013504176517_000 | computation | Reference Data From Materials Project: {formula:ScRh2Pb,spaceGroup:Fm-3m,id:mp-862629} |
| RD_013509546476_000 | computation | Elasticity matrix and bulk modulus of SiSrZn in AFLOW crystal prototype ABC_hP6_194_c_a_d. Result of a density functional theory computation from the aflow.org repository. The raw elasticity tensor obtained from aflow.org is rotated to match the orientation of OpenKIM Reference Data RD_335280074550_000. Then, it is postprocessed to enforce crystal symmetry, and bulk modulus and distance to nearest isotropy are computed from this postprocessed tensor. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_013525169652_000 | computation | CaF in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013528489266_000 | computation | Reference Data From Materials Project: {formula:Fe3PdN,spaceGroup:Pm-3m,id:mp-16334} |
| RD_013549468047_000 | computation | BMo in AFLOW crystal prototype AB_oC8_63_c_c (CrB). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013550265890_000 | computation | CCr in AFLOW crystal prototype A2B3_oP20_62_2c_3c (Tongbaite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013568995456_000 | computation | Reference Data From Materials Project: {formula:Li2FeCO5,spaceGroup:Pbam,id:mp-762024} |
| RD_013585480779_000 | computation | CuGeTeZn in AFLOW crystal prototype A2BC4D_tI16_121_d_a_i_b (Stannite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013588329905_000 | computation | BrFK in AFLOW crystal prototype AB4C_tI24_140_b_l_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013599192579_000 | computation | Reference Data From Materials Project: {formula:Sb2Te(SeF5)2,spaceGroup:Pbca,id:mp-6407} |
| RD_013608589729_000 | computation | Reference Data From Materials Project: {formula:GaAgTe2,spaceGroup:I-42d,id:mp-4899} |
| RD_013615072722_000 | computation | HoNiPb in AFLOW crystal prototype A2B2C_oC10_65_h_g_a (metallic; Ho2Ni2Pb1, ICSD #54612). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013619868302_000 | computation | Reference Data From Materials Project: {formula:AcGaTe2,spaceGroup:Fm-3m,id:mp-861884} |
| RD_013634550150_000 | computation | CuHNaOSi in AFLOW crystal prototype A2B4C2D13E4_aP25_2_i_2i_i_a6i_2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013636414001_000 | computation | FeSV in AFLOW crystal prototype AB4C2_mC14_12_a_2i_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013636735344_000 | computation | CeMnNi in AFLOW crystal prototype ABC4_cF24_216_a_c_e (metallic; In1Ni4Zr1, ICSD #59462). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013637883919_000 | computation | Reference Data From Materials Project: {formula:CoSi,spaceGroup:P2_13,id:mp-7577} |
| RD_013643731833_000 | computation | Li in AFLOW crystal prototype A_hR3_166_ac (alpha-Sm). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013658301835_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:Pc,id:mp-774316} |
| RD_013676224916_000 | computation | Reference Data From Materials Project: {formula:TaGaNi2,spaceGroup:Fm-3m,id:mp-21175} |
| RD_013692119745_000 | computation | SiSr in AFLOW crystal prototype A2B_cP12_213_c_a (SrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt. |
| RD_013694446773_000 | computation | Reference Data From Materials Project: {formula:MgSiN2,spaceGroup:P2_1nb,id:mp-3677} |