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_000017379382_000 | computation | CaCdKSb in AFLOW crystal prototype A2B2CD3_oP32_62_2c_2c_c_3c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_000018659700_000 | computation | Reference Data From Materials Project: {formula:LiSn4(PO4)3,spaceGroup:P-1,id:mp-765150} |
| RD_000022863571_000 | computation | CuSeTl in AFLOW crystal prototype A2B2C_tI10_139_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} |
| RD_000027355417_000 | computation | IRbSn 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} |
| RD_000028157616_000 | computation | Reference Data From Materials Project: {formula:Nb4CrSe8,spaceGroup:P6_3/mmc,id:mp-17865} |
| RD_000029111602_000 | computation | CIr in AFLOW crystal prototype A7B3_cI40_229_df_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} |
| RD_000029852774_000 | computation | Reference Data From Materials Project: {formula:Y3Sb4Au3,spaceGroup:I-43d,id:mp-13654} |
| RD_000033458475_000 | computation | OTh 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': 2} |
| RD_000040069304_000 | computation | Reference Data From Materials Project: {formula:In2Te2MoO10,spaceGroup:P2_1/c,id:mp-566802} |
| RD_000044147564_000 | computation | Reference Data From Materials Project: {formula:NpS,spaceGroup:Fm-3m,id:mp-10109} |
| RD_000044275830_000 | computation | CoNbSb in AFLOW crystal prototype ABC_cF12_216_c_a_b (Half-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} |
| RD_000052068463_000 | computation | Reference Data From Materials Project: {formula:Li4MgCo3O8,spaceGroup:R-3m,id:mp-773461} |
| RD_000056518545_000 | computation | Reference Data From Materials Project: {formula:RbNbSiO5,spaceGroup:P2_12_12_1,id:mp-557778} |
| RD_000068012393_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:P1,id:mp-763175} |
| RD_000070551767_000 | computation | AsSi in AFLOW crystal prototype AB_mC24_12_3i_3i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_000078579809_000 | computation | Reference Data From Materials Project: {formula:ZnSeO3,spaceGroup:Pcab,id:mp-5338} |
| RD_000091976931_000 | computation | Reference Data From Materials Project: {formula:InPH4NO5,spaceGroup:P4_32_12,id:mp-707924} |
| RD_000098319942_000 | computation | EuSSn in AFLOW crystal prototype A2B4C_oP28_62_d_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} |
| RD_000110842856_000 | computation | Reference Data From Materials Project: {formula:NaCaAs,spaceGroup:F-43m,id:mp-961685} |
| RD_000114365459_000 | computation | Reference Data From Materials Project: {formula:ErSbPd,spaceGroup:F-43m,id:mp-11836} |
| RD_000114617500_000 | computation | Reference Data From Materials Project: {formula:RbAg5Se3,spaceGroup:P4/nbm,id:mp-29685} |
| RD_000114680279_000 | computation | Reference Data From Materials Project: {formula:BaSi2,spaceGroup:P4_332,id:mp-7275} |
| RD_000118335077_000 | computation | Reference Data From Materials Project: {formula:SrInPt,spaceGroup:Pmnb,id:mp-22284} |
| RD_000126358049_000 | computation | Reference Data From Materials Project: {formula:Tm2Ti2O7,spaceGroup:Fd-3m,id:mp-38418} |
| RD_000127856325_000 | computation | Ge in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_000128907575_000 | computation | Reference Data From Materials Project: {formula:Li4V3Cu3(SbO8)2,spaceGroup:P1,id:mp-771539} |
| RD_000130166202_000 | computation | GeLiOTa in AFLOW crystal prototype ABC5D_mP32_14_e_e_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': 2} |
| RD_000135491628_000 | computation | ClTa in AFLOW crystal prototype A4B_mC20_12_2ij_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} |
| RD_000136584043_000 | computation | CaOSiTi in AFLOW crystal prototype AB5CD_mP32_14_e_5e_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': 2} |
| RD_000139274786_000 | computation | Reference Data From Materials Project: {formula:Dy3AlC,spaceGroup:Pm-3m,id:mp-29676} |
| RD_000147096542_000 | computation | DyTc 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} |
| RD_000156831648_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} |
| RD_000158672399_000 | computation | Reference Data From Materials Project: {formula:La5Sn3,spaceGroup:I4/mcm,id:mp-510494} |
| RD_000160544572_000 | computation | Reference Data From Materials Project: {formula:La5Al3Ni2,spaceGroup:Ccmm,id:mp-569071} |
| RD_000169843298_000 | computation | Reference Data From Materials Project: {formula:Ce(NiSn)2,spaceGroup:I4/mmm,id:mp-22026} |
| RD_000171411708_000 | computation | BaFeOY in AFLOW crystal prototype AB2C5D_tP9_123_a_h_ci_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} |
| RD_000180531458_000 | computation | Reference Data From Materials Project: {formula:LiNdGeO4,spaceGroup:Pcnb,id:mp-556814} |
| RD_000195496590_000 | computation | NiSi in AFLOW crystal prototype AB_oC8_65_g_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} |
| RD_000206136153_000 | computation | Reference Data From Materials Project: {formula:LiTi2O4,spaceGroup:Imma,id:mp-760594} |
| RD_000208718677_000 | computation | CaOSi in AFLOW crystal prototype A2B4C_mP28_14_2e_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} |
| RD_000210335639_000 | computation | SiTiY in AFLOW crystal prototype ABC_tP6_129_c_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} |
| RD_000212165073_000 | computation | AlHgSe in AFLOW crystal prototype A2BC4_tI14_82_ac_b_g (CdAl2S4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_000218151475_000 | computation | Reference Data From Materials Project: {formula:Mg2B24C,spaceGroup:P-4n2,id:mp-568556} |
| RD_000218475543_000 | computation | As in AFLOW crystal prototype A_oC8_64_f (Black Phosphorus). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_000221546128_000 | computation | BHNOPZn in AFLOW crystal prototype AB4CD8E2F_aP34_2_i_4i_i_8i_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': 0} |
| RD_000232938691_000 | computation | Reference Data From Materials Project: {formula:ErS,spaceGroup:Fm-3m,id:mp-1623} |
| RD_000235656262_000 | computation | FKMn in AFLOW crystal prototype A4BC_mP24_14_4e_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} |
| RD_000242105716_000 | computation | MnTi in AFLOW crystal prototype A2B_hP12_194_ah_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} |
| RD_000275341021_000 | computation | Reference Data From Materials Project: {formula:RbPS3,spaceGroup:Immm,id:mp-556953} |
| RD_000275995811_000 | computation | GeO in AFLOW crystal prototype AB2_hP9_152_a_c (metal-oxide; O2Ti1, ICSD #41493). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_000280275475_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_258228319817_000 and ClusterEnergyAndForces_6atom_Si__TE_258228319817_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_000282761336_000 | computation | Reference Data From Materials Project: {formula:Ho2Pt2O7,spaceGroup:Fd-3m,id:mp-755635} |
| RD_000321787816_000 | computation | Reference Data From Materials Project: {formula:KNb4AsO13,spaceGroup:P1,id:mp-695209} |
| RD_000340425188_000 | computation | Reference Data From Materials Project: {formula:RbPHO3F,spaceGroup:P2_1,id:mp-677138} |
| RD_000342144341_000 | computation | InO 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} |
| RD_000348694631_000 | computation | Reference Data From Materials Project: {formula:PmYMg2,spaceGroup:Fm-3m,id:mp-862969} |
| RD_000353799818_000 | computation | Reference Data From Materials Project: {formula:TiP6(WO8)3,spaceGroup:R3,id:mp-772373} |
| RD_000359776654_000 | computation | OSbZn in AFLOW crystal prototype A4B2C_tP28_135_gh_h_d (ZnSb2O4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_000362719153_000 | computation | Reference Data From Materials Project: {formula:TlSnPS4,spaceGroup:P2_1cn,id:mp-6057} |
| RD_000366801729_000 | computation | Reference Data From Materials Project: {formula:PaNi2Sb,spaceGroup:Fm-3m,id:mp-861992} |
| RD_000368646022_000 | computation | HgOV in AFLOW crystal prototype A2B7C2_oP44_62_2c_7c_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} |
| RD_000375223997_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P6_3mc,id:mp-561286} |
| RD_000376126864_000 | computation | Reference Data From Materials Project: {formula:Fe3P,spaceGroup:I-4,id:mp-18708} |
| RD_000381912506_000 | computation | GeLaPd in AFLOW crystal prototype A2BC2_tI10_139_e_a_d (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} |
| RD_000384331728_000 | computation | HoRhSi in AFLOW crystal prototype AB2C2_tI10_139_a_d_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} |
| RD_000385811777_000 | computation | Reference Data From Materials Project: {formula:Ba2Ti9O20,spaceGroup:P-1,id:mp-560731} |
| RD_000389741439_000 | computation | Reference Data From Materials Project: {formula:SrPb3,spaceGroup:Pm-3m,id:mp-21162} |
| RD_000392608137_000 | computation | Reference Data From Materials Project: {formula:Na2Fe2O5,spaceGroup:Pcmn,id:mp-764855} |
| RD_000392923563_000 | computation | FeSiTa in AFLOW crystal prototype A4B7C4_tI60_139_k_ehij_hj. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_000399622956_000 | computation | NaOPSiTi in AFLOW crystal prototype A5B13CD2E2_aP46_2_5i_13i_i_2i_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} |
| RD_000401306037_000 | computation | GdInRh 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} |
| RD_000403940262_000 | computation | Reference Data From Materials Project: {formula:Rb3Au7,spaceGroup:Cmmm,id:mp-31144} |
| RD_000405592308_000 | computation | Reference Data From Materials Project: {formula:BaSr7V8(Si2O7)8,spaceGroup:Pm,id:mp-778499} |
| RD_000413365607_000 | computation | Tl 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': 0} |
| RD_000416635686_000 | computation | FeGe in AFLOW crystal prototype AB2_oC48_64_df_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': 2} |
| RD_000422691697_000 | computation | CTi 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} |
| RD_000423172938_000 | computation | Reference Data From Materials Project: {formula:Na2CeO3,spaceGroup:P4/mmm,id:mp-35404} |
| RD_000433553348_000 | computation | Reference Data From Materials Project: {formula:TmGaO3,spaceGroup:Pbnm,id:mp-754578} |
| RD_000434393126_000 | computation | Reference Data From Materials Project: {formula:Ba2CaI6,spaceGroup:P2_1/c,id:mp-766301} |
| RD_000436083655_000 | computation | Reference Data From Materials Project: {formula:NaZr2CuF11,spaceGroup:P-1,id:mp-559126} |
| RD_000449089723_000 | computation | Reference Data From Materials Project: {formula:ThCoSn,spaceGroup:P-62m,id:mp-22339} |
| RD_000459703728_000 | computation | CFeMo in AFLOW crystal prototype A5B11C6_mC44_12_aj_bh2ij_ij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_000464324105_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:Cc,id:mp-850248} |
| RD_000466702080_000 | computation | Reference Data From Materials Project: {formula:CsReO4,spaceGroup:Pnma,id:mp-17621} |
| RD_000471251120_000 | computation | FeS 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} |
| RD_000494017323_000 | computation | Reference Data From Materials Project: {formula:BaGa4S7,spaceGroup:P2_1nm,id:mp-4309} |
| RD_000505689556_000 | computation | Reference Data From Materials Project: {formula:DyMnGe,spaceGroup:Pmnb,id:mp-21155} |
| RD_000512733981_000 | computation | Reference Data From Materials Project: {formula:Cu2S,spaceGroup:P1,id:mp-674831} |
| RD_000514830164_000 | computation | Reference Data From Materials Project: {formula:Ge7H18O23,spaceGroup:P1,id:mp-627418} |
| RD_000518519924_000 | computation | Reference Data From Materials Project: {formula:Dy2C,spaceGroup:R-3m,id:mp-12574} |
| RD_000521098353_000 | computation | MnSn in AFLOW crystal prototype AB2_tI12_140_a_h (Khatyrkite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_000528317971_000 | computation | Reference Data From Materials Project: {formula:NaMn3O6,spaceGroup:Fddd,id:mp-766558} |
| RD_000530596258_000 | computation | Reference Data From Materials Project: {formula:Li6Sn5(P2O7)4,spaceGroup:P-1,id:mp-765227} |
| RD_000532805076_000 | computation | ILi 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} |
| RD_000553042370_000 | computation | FKOV in AFLOW crystal prototype A3B2C2D_oP32_62_a2c_2c_d_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} |
| RD_000553894668_000 | computation | Reference Data From Materials Project: {formula:Gd(SiPt)2,spaceGroup:P4/nmm,id:mp-637220} |
| RD_000554193297_000 | computation | Reference Data From Materials Project: {formula:Ba3(PS4)2,spaceGroup:P-3m1,id:mp-561443} |
| RD_000574896163_000 | computation | Reference Data From Materials Project: {formula:Ba4La6Mn5In5O30,spaceGroup:Cm,id:mp-744583} |
| RD_000582593025_000 | computation | ILiO in AFLOW crystal prototype ABC3_hP10_173_b_a_c (alpha-LiIO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_000591838379_000 | computation | Reference Data From Materials Project: {formula:Li4TiV3O10,spaceGroup:P-4m2,id:mp-773465} |
| RD_000596891149_000 | computation | SiZr in AFLOW crystal prototype A2B_oC12_63_2c_c (ZrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_000604020639_000 | computation | Reference Data From Materials Project: {formula:Na5LiFe2P2(CO7)2,spaceGroup:P-1,id:mp-773414} |
| RD_000614474660_000 | computation | Reference Data From Materials Project: {formula:Li2VPCO7,spaceGroup:P2_1/m,id:mp-25639} |
| RD_000617899797_000 | computation | Reference Data From Materials Project: {formula:Dy3Ge5,spaceGroup:Fd2d,id:mp-505577} |
| RD_000622047882_000 | computation | Reference Data From Materials Project: {formula:Nb(NiP4)4,spaceGroup:C2/c,id:mp-30541} |
| RD_000647914220_000 | computation | MoNNi in AFLOW crystal prototype A3BC3_cF112_227_f_c_de (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} |
| RD_000651396656_000 | computation | Reference Data From Materials Project: {formula:CsHoS2,spaceGroup:R-3m,id:mp-505158} |
| RD_000671954228_000 | computation | AlHf in AFLOW crystal prototype A3B5_hP16_193_g_dg (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_000685562914_000 | computation | Reference Data From Materials Project: {formula:SrCaI4,spaceGroup:Imcm,id:mp-850277} |
| RD_000687649242_000 | computation | CV in AFLOW crystal prototype AB2_oP12_60_c_d (metal-nitride; Fe2N1, ICSD #150889). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_000708963480_000 | computation | Reference Data From Materials Project: {formula:Nb3Rh,spaceGroup:Pm-3n,id:mp-1545} |
| RD_000710709260_000 | computation | Reference Data From Materials Project: {formula:H2CO2,spaceGroup:Pna2_1,id:mp-625104} |
| RD_000710961258_000 | computation | ClFKSb in AFLOW crystal prototype AB3CD_oP48_61_c_3c_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} |
| RD_000719083207_000 | computation | PPu 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} |
| RD_000719783436_000 | computation | CdI in AFLOW crystal prototype AB2_hP24_156_5a3b_3a5b8c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_000726820876_000 | computation | CuNaO in AFLOW crystal prototype AB2C2_mP10_11_e_2e_2e (metal-oxide; Cu1Na2O2, ICSD #422751). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_000728108240_000 | computation | Reference Data From Materials Project: {formula:MnB,spaceGroup:P4_2/ncm,id:mp-616575} |
| RD_000728384723_000 | computation | HfO 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} |
| RD_000739537979_000 | computation | Reference Data From Materials Project: {formula:Li3Co(CuO2)4,spaceGroup:C2/m,id:mp-770184} |
| RD_000746156874_000 | computation | InTeTl in AFLOW crystal prototype AB2C_tI16_140_b_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} |
| RD_000755028626_000 | computation | Reference Data From Materials Project: {formula:YB2Rh2C,spaceGroup:I4/mmm,id:mp-12737} |
| RD_000755911843_000 | computation | FMgPb in AFLOW crystal prototype A6BC_hR8_148_f_a_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} |
| RD_000784548694_000 | computation | Reference Data From Materials Project: {formula:H2SeO4,spaceGroup:P2_12_12_1,id:mp-23866} |
| RD_000788132144_000 | computation | ErH in AFLOW crystal prototype AB3_hP24_165_f_adg (H3Ho). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_000791220857_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Sb(PO4)4,spaceGroup:Pm,id:mp-767241} |
| RD_000807634401_000 | computation | Reference Data From Materials Project: {formula:K5As2Au,spaceGroup:P6_3/mmc,id:mp-8683} |
| RD_000812288337_000 | computation | CaIrO in AFLOW crystal prototype ABC3_oC20_63_c_a_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} |
| RD_000812524404_000 | computation | CaOSi in AFLOW crystal prototype AB3C_cI40_204_ab_g_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} |
| RD_000814430644_000 | computation | PtSb in AFLOW crystal prototype A3B_tI16_139_cde_e (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} |
| RD_000824859680_000 | computation | BaFeGeO in AFLOW crystal prototype A2BC2D7_tP24_113_e_a_e_cef (Akermanite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_000831118119_000 | computation | Reference Data From Materials Project: {formula:Ba23U8O48,spaceGroup:Fm-3m,id:mp-530905} |
| RD_000862937906_000 | computation | CdCuF in AFLOW crystal prototype ABC4_tI24_140_a_d_l. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_000865468056_000 | computation | Reference Data From Materials Project: {formula:LiSn2P3O10,spaceGroup:P2_1/c,id:mp-684493} |
| RD_000880164117_000 | computation | ErMg in AFLOW crystal prototype A5B24_cI58_217_ac_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} |
| RD_000888900888_000 | computation | Reference Data From Materials Project: {formula:WBr5,spaceGroup:C2/m,id:mp-29554} |
| RD_000907889884_000 | computation | TlYb 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': 2} |
| RD_000928515003_000 | computation | GeRuTb in AFLOW crystal prototype A13B4C3_cP40_223_ak_e_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} |
| RD_000934886318_000 | computation | Reference Data From Materials Project: {formula:Rb2Mn(PO3)4,spaceGroup:P2_1/c,id:mp-566720} |
| RD_000935090802_000 | computation | Reference Data From Materials Project: {formula:Sr(SbO3)2,spaceGroup:P-31m,id:mp-9126} |
| RD_000959801322_000 | computation | Reference Data From Materials Project: {formula:YMgGa,spaceGroup:P-62m,id:mp-5590} |
| RD_000967101161_000 | computation | Reference Data From Materials Project: {formula:Sr2YAlCu2O7,spaceGroup:I2cm,id:mp-643741} |
| RD_000975576193_000 | computation | Reference Data From Materials Project: {formula:TaS,spaceGroup:P-6m2,id:mp-10628} |
| RD_001001620437_000 | computation | NaOTe in AFLOW crystal prototype A2B7C2_oI44_74_ac_ehj_bd. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_001002630378_000 | computation | Reference Data From Materials Project: {formula:Na3PO4,spaceGroup:P-42_1c,id:mp-4223} |
| RD_001011391001_000 | computation | SnTi in AFLOW crystal prototype A5B6_oI44_71_efgm_ehkm. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001014493099_000 | computation | Reference Data From Materials Project: {formula:Sb11S18,spaceGroup:P1,id:mp-753921} |
| RD_001014796053_000 | computation | OOs in AFLOW crystal prototype A4B_mC20_15_2f_e (O4Os, ICSD #23803). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001019348362_000 | computation | Reference Data From Materials Project: {formula:NdSi,spaceGroup:Pmcn,id:mp-9967} |
| RD_001020783396_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P2_1/c,id:mp-777093} |
| RD_001035319937_000 | computation | Reference Data From Materials Project: {formula:Na2MoSeO6,spaceGroup:P2_13,id:mp-567030} |
| RD_001036331767_000 | computation | CdP in AFLOW crystal prototype AB2_oP12_33_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} |
| RD_001055095016_000 | computation | Reference Data From Materials Project: {formula:Re3(SeBr)7,spaceGroup:P31c,id:mp-680015} |
| RD_001061864226_000 | computation | Zr 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': 0} |
| RD_001080534557_000 | computation | ClFSb in AFLOW crystal prototype A3B2C_tI48_79_3c_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': 0} |
| RD_001081156133_000 | computation | NiSiTb in AFLOW crystal prototype AB2C_oC16_63_c_2c_c (metallic; Ba1Cu1Sn2, ICSD #58647). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001082231133_000 | computation | Mg 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': 0} |
| RD_001097906703_000 | computation | Reference Data From Materials Project: {formula:AlCo3C,spaceGroup:Pm-3m,id:mp-10037} |
| RD_001104350877_000 | computation | Reference Data From Materials Project: {formula:LiMn2F5,spaceGroup:C2/c,id:mp-766669} |
| RD_001130050367_000 | computation | CrGdO in AFLOW crystal prototype ABC4_tI24_141_a_b_h (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} |
| RD_001137607490_000 | computation | AsRe in AFLOW crystal prototype A7B3_cI40_229_df_e (Ir3Ge7). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001141435929_000 | computation | Reference Data From Materials Project: {formula:NpCl3,spaceGroup:P6_3/m,id:mp-23278} |
| RD_001142225024_000 | computation | GaLa 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} |
| RD_001143193063_000 | computation | FeSb in AFLOW crystal prototype AB2_oP6_58_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} |
| RD_001154466088_000 | computation | CuOTiZr in AFLOW crystal prototype AB5CD_oP32_19_a_5a_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} |
| RD_001165650147_000 | computation | Reference Data From Materials Project: {formula:InPd3,spaceGroup:Pm-3m,id:mp-31337} |
| RD_001166035520_000 | computation | Reference Data From Materials Project: {formula:Bi2TeSe2,spaceGroup:R-3m,id:mp-31406} |
| RD_001170692655_000 | computation | NaOP in AFLOW crystal prototype A5B10C3_mC72_15_a2f_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': 0} |
| RD_001174962663_000 | computation | Reference Data From Materials Project: {formula:K3Li5Al6Si10(O5F)6,spaceGroup:P-1,id:mp-735910} |
| RD_001176876757_000 | computation | LiOSn in AFLOW crystal prototype A8B6C_hR15_148_cf_f_a (metal-oxide; Li8O6Sn1, ICSD #1180). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001190026147_000 | computation | Reference Data From Materials Project: {formula:SnS2,spaceGroup:P6_3mc,id:mp-9984} |
| RD_001200679512_000 | computation | Reference Data From Materials Project: {formula:ReIr3,spaceGroup:P6_3/mmc,id:mp-867792} |
| RD_001202619291_000 | computation | Reference Data From Materials Project: {formula:Ca5Al11TlSi13O48,spaceGroup:P1,id:mp-703276} |
| RD_001204783035_000 | computation | Reference Data From Materials Project: {formula:YbSb,spaceGroup:Fm-3m,id:mp-1916} |
| RD_001212130518_000 | computation | CORb in AFLOW crystal prototype AB4C4_cP9_215_a_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} |
| RD_001214241393_000 | computation | Reference Data From Materials Project: {formula:Cr2Fe3(SiO4)3,spaceGroup:Ia-3d,id:mp-19631} |
| RD_001223982119_000 | computation | HORbSe in AFLOW crystal prototype A3B6CD2_oP48_19_3a_6a_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': 0} |
| RD_001228307832_000 | computation | NaOTa 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} |
| RD_001233239011_000 | computation | CePdSn 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} |
| RD_001244822392_000 | computation | Reference Data From Materials Project: {formula:Sb3Au,spaceGroup:Im-3m,id:mp-29665} |
| RD_001254899059_000 | computation | Reference Data From Materials Project: {formula:AlCuO2,spaceGroup:P6_3/mmc,id:mp-3098} |
| RD_001255127406_000 | computation | Reference Data From Materials Project: {formula:CaPd2,spaceGroup:Fd-3m,id:mp-833} |
| RD_001259049839_000 | computation | BeOSSiZn in AFLOW crystal prototype A3B12CD3E4_cP46_218_c_i_a_d_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} |
| RD_001261864514_000 | computation | Reference Data From Materials Project: {formula:RbNa3Mo2H18O17,spaceGroup:P6_3/m,id:mp-735488} |
| RD_001267122893_000 | computation | Reference Data From Materials Project: {formula:Rb2H6Pt,spaceGroup:Fm-3m,id:mp-643101} |
| RD_001270155232_000 | computation | SiW in AFLOW crystal prototype A2B_tI6_139_e_a (MoSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001273396431_000 | computation | Reference Data From Materials Project: {formula:Cu3N,spaceGroup:Pm-3m,id:mp-1933} |
| RD_001282520573_000 | computation | Reference Data From Materials Project: {formula:Na3In,spaceGroup:I4/mmm,id:mp-864758} |
| RD_001286427577_000 | computation | Reference Data From Materials Project: {formula:MnSiNi,spaceGroup:Pmnb,id:mp-20949} |
| RD_001287609946_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:Pnma,id:mp-767172} |
| RD_001288424899_000 | computation | Reference Data From Materials Project: {formula:UTe3Pb2O11,spaceGroup:P2_1/c,id:mp-559937} |
| RD_001293545821_000 | computation | BrRbZn in AFLOW crystal prototype A4B2C_oP28_33_4a_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} |
| RD_001297807577_000 | computation | Cu 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} |
| RD_001298032490_000 | computation | AgOTe in AFLOW crystal prototype AB3C_mP40_14_2e_6e_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} |
| RD_001298923595_000 | computation | Reference Data From Materials Project: {formula:Ca5B3O9F,spaceGroup:Cm,id:mp-6632} |
| RD_001308430321_000 | computation | AuBaP in AFLOW crystal prototype ABC_hP6_194_c_a_d (metallic; Ba1Pb1Zn1, ICSD #106315). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001309358033_000 | computation | CeGePd in AFLOW crystal prototype AB2C2_tI10_139_a_e_d (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} |
| RD_001320905832_000 | computation | Reference Data From Materials Project: {formula:YAgSn,spaceGroup:P6_3mc,id:mp-5729} |
| RD_001335245976_000 | computation | LaOSb in AFLOW crystal prototype A9B5C5_tP38_85_c2g_cg_cg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001343230162_000 | computation | Reference Data From Materials Project: {formula:TaO2,spaceGroup:I4_1/a,id:mp-683983} |
| RD_001345673474_000 | computation | Reference Data From Materials Project: {formula:Ce4In8Ni7,spaceGroup:Cmmm,id:mp-580324} |
| RD_001347371315_000 | computation | Reference Data From Materials Project: {formula:CdSe,spaceGroup:F-43m,id:mp-2691} |
| RD_001348982107_000 | computation | BaIrO in AFLOW crystal prototype ABC3_cP5_221_a_b_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': 2} |
| RD_001355568776_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)3,spaceGroup:P2_12_12_1,id:mp-762698} |
| RD_001365812259_000 | computation | LiN in AFLOW crystal prototype A3B_hP4_191_bc_a (Li3 Ni). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_001375749482_000 | computation | Reference Data From Materials Project: {formula:Ce3SiCuSe7,spaceGroup:P6_3,id:mp-571472} |
| RD_001377779169_000 | computation | EuNiSi in AFLOW crystal prototype A3B6C2_cI44_229_e_h_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} |
| RD_001398310558_000 | computation | GdPd 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} |
| RD_001399099764_000 | computation | GeIrSe in AFLOW crystal prototype A3B2C3_cP32_200_j_i_k. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001402953832_000 | computation | CdInSe in AFLOW crystal prototype AB2C4_tP7_111_a_f_n (E31 (beta-Ag2HgI4) (obsolete)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001404505431_000 | computation | CTa 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} |
| RD_001410882635_000 | computation | Reference Data From Materials Project: {formula:Mg16Si8HO32,spaceGroup:P1,id:mp-707521} |
| RD_001412007389_000 | computation | CdPSr in AFLOW crystal prototype A2B2C_hP5_164_d_d_a (metal-nitride; Li2N2Zr1, ICSD #16231). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001426689225_000 | computation | Reference Data From Materials Project: {formula:Na3NiPCO7,spaceGroup:P2_1,id:mp-773241} |
| RD_001439778175_000 | computation | CdGeP in AFLOW crystal prototype ABC2_tI16_122_a_b_d (metal carbo-nitride; C1Mg1N2, ICSD #44110). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001442404961_000 | computation | Reference Data From Materials Project: {formula:Gd(CoB)2,spaceGroup:I4/mmm,id:mp-610530} |
| RD_001461684546_000 | computation | Reference Data From Materials Project: {formula:Nb3CoS6,spaceGroup:P6_322,id:mp-7116} |
| RD_001461803327_000 | computation | HgTe 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} |
| RD_001469212122_000 | computation | Reference Data From Materials Project: {formula:ZnPH3O5,spaceGroup:P-1,id:mp-707311} |
| RD_001501856830_000 | computation | AlGeNiY in AFLOW crystal prototype A3B2CD3_hP9_189_f_c_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} |
| RD_001515221873_000 | computation | HfNi in AFLOW crystal prototype AB3_hR12_166_ac_eh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001526384521_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_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} |
| RD_001528014009_000 | computation | Reference Data From Materials Project: {formula:ErNi,spaceGroup:Pmcn,id:mp-567314} |
| RD_001534788029_000 | computation | Reference Data From Materials Project: {formula:Si5Pt12,spaceGroup:I4/m,id:mp-16317} |
| RD_001539990311_000 | computation | SU 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} |
| RD_001540117530_000 | computation | NiSi 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} |
| RD_001547552080_000 | computation | Reference Data From Materials Project: {formula:RbErSeCl2O3,spaceGroup:P2_1/c,id:mp-557019} |
| RD_001553260006_000 | computation | Reference Data From Materials Project: {formula:Li3CoSiO5,spaceGroup:P2_1nb,id:mp-763492} |
| RD_001556449441_000 | computation | Reference Data From Materials Project: {formula:SbICl8,spaceGroup:P4_1,id:mp-569512} |
| RD_001563998160_000 | computation | LiNiSn 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} |
| RD_001566360235_000 | computation | MoOV in AFLOW crystal prototype AB5C_tP14_85_a_cg_c (metal-oxide; Mo1O5V1, ICSD #27315). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001566791760_000 | computation | GaGdO in AFLOW crystal prototype AB3C6_oC40_36_a_ab_2a2b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001568874784_000 | computation | CaCuO in AFLOW crystal prototype A2BC3_oI12_71_e_a_ce (metal-nitride; Ce2Mn1N3, ICSD #50579). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001595162200_000 | computation | Reference Data From Materials Project: {formula:B3H52C16(NO)12,spaceGroup:Cmm2,id:mp-699412} |
| RD_001604723814_000 | computation | Reference Data From Materials Project: {formula:VCr2O4,spaceGroup:Fd-3m,id:mp-769865} |
| RD_001605718458_000 | computation | AlBeLaS in AFLOW crystal prototype ABC3D7_hP24_173_a_b_c_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': 2} |
| RD_001612746543_000 | computation | Reference Data From Materials Project: {formula:Li4Nb2Fe3Ni3O16,spaceGroup:Cm,id:mp-762913} |
| RD_001629793015_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3(P2O7)2,spaceGroup:P2_1,id:mp-868419} |
| RD_001630324986_000 | computation | DyLiO in AFLOW crystal prototype ABC2_oP16_62_c_c_2c (metal-oxide; Eu1Li1O2, ICSD #422560). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001631428392_000 | computation | NiPuSi 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} |
| RD_001634348374_000 | computation | AgNdPb in AFLOW crystal prototype ABC_hP6_186_b_a_b (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} |
| RD_001634946615_000 | computation | AuEu in AFLOW crystal prototype AB_oP8_62_c_c (metal-boride; B1Co1, ICSD #612863). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001643578416_000 | computation | CuKOS in AFLOW crystal prototype A3B2C13D3_mC168_15_3f_2f_2e12f_3f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001644618194_000 | computation | Reference Data From Materials Project: {formula:Cs2CaO2,spaceGroup:Pbcn,id:mp-753803} |
| RD_001659499666_000 | computation | Ca 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': 0} |
| RD_001662117136_000 | computation | Reference Data From Materials Project: {formula:Zr4(AlC2)3,spaceGroup:P6_3/mmc,id:mp-569326} |
| RD_001665107667_000 | computation | Reference Data From Materials Project: {formula:MgAlPd2,spaceGroup:Fm-3m,id:mp-865152} |
| RD_001670281308_000 | computation | BaCuOY in AFLOW crystal prototype A2B3C7D_oP13_47_k_cj_aijl_f (1212C [YBa2Cu3O7-x]). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001687991101_000 | computation | CaNaOTa in AFLOW crystal prototype A3B2C9D2_hR16_155_ac_c_ef_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} |
| RD_001696358521_000 | computation | Reference Data From Materials Project: {formula:YInAu2,spaceGroup:Fm-3m,id:mp-22493} |
| RD_001707706334_000 | computation | Reference Data From Materials Project: {formula:YNi5,spaceGroup:P6/mmm,id:mp-2152} |
| RD_001710050478_000 | computation | NTeU in AFLOW crystal prototype A2BC2_tI10_139_d_a_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} |
| RD_001726731859_000 | computation | AlZr in AFLOW crystal prototype A2B_hP12_194_ah_f (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} |
| RD_001730182530_000 | computation | HoRhSi in AFLOW crystal prototype AB5C3_hP54_176_h_5h_3h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001730832618_000 | computation | BaCaOW in AFLOW crystal prototype A2BC6D_cF40_225_c_a_e_b (Double Perovskite (Ba2MnWO6)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001731773113_000 | computation | OSc in AFLOW crystal prototype A3B2_cI80_206_e_ad (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} |
| RD_001742584193_000 | computation | MoTe 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} |
| RD_001743252417_000 | computation | Reference Data From Materials Project: {formula:NaH9O5,spaceGroup:P1,id:mp-625483} |
| RD_001754363534_000 | computation | GeNiPr in AFLOW crystal prototype A2B2C_tI10_139_e_d_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} |
| RD_001756263598_000 | computation | NbPSTl in AFLOW crystal prototype A2BC10D_mP28_7_2a_a_10a_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} |
| RD_001756993657_000 | computation | CoOSb in AFLOW crystal prototype AB4C2_tP28_135_d_gh_h (ZnSb2O4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001759911740_000 | computation | CuPt 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} |
| RD_001760287982_000 | computation | Reference Data From Materials Project: {formula:LiLa4FeO8,spaceGroup:Cmmm,id:mp-769842} |
| RD_001769844737_000 | computation | GdGeO in AFLOW crystal prototype A2BC5_mP32_14_2e_e_5e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001786917745_000 | computation | NbOs in AFLOW crystal prototype A3B_cP8_223_c_a (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} |
| RD_001795413441_000 | computation | Reference Data From Materials Project: {formula:NaVSe2,spaceGroup:R-3m,id:mp-3567} |
| RD_001802989137_000 | computation | Reference Data From Materials Project: {formula:Sc5Sn3,spaceGroup:P6_3/mcm,id:mp-17695} |
| RD_001816485927_000 | computation | HgTe 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': 0} |
| RD_001829514560_000 | computation | FNa 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} |
| RD_001851453516_000 | computation | PdSr 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} |
| RD_001852434191_000 | computation | RuZr 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} |
| RD_001859398344_000 | computation | Reference Data From Materials Project: {formula:LiP3W2O13,spaceGroup:C2/c,id:mp-763650} |
| RD_001861900030_000 | computation | Reference Data From Materials Project: {formula:Er5NiPb3,spaceGroup:P6_3/mcm,id:mp-570864} |
| RD_001864383002_000 | computation | CTc 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} |
| RD_001869107540_000 | computation | Reference Data From Materials Project: {formula:Li5Ni5(SbO6)2,spaceGroup:C2,id:mp-770990} |
| RD_001882128680_000 | computation | NiPS in AFLOW crystal prototype ABC3_mC20_12_g_i_ij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001890320031_000 | computation | Reference Data From Materials Project: {formula:MgB4,spaceGroup:Pmnb,id:mp-365} |
| RD_001891151821_000 | computation | Zn 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} |
| RD_001896034724_000 | computation | Reference Data From Materials Project: {formula:Ce3InC,spaceGroup:Pm-3m,id:mp-20992} |
| RD_001903512260_000 | computation | Reference Data From Materials Project: {formula:UH12C2S2N6O13,spaceGroup:C2/c,id:mp-722353} |
| RD_001904540052_000 | computation | Reference Data From Materials Project: {formula:LiV2F7,spaceGroup:C2/c,id:mp-776623} |
| RD_001913153716_000 | computation | Reference Data From Materials Project: {formula:CsH24Rh(SO10)2,spaceGroup:Pa3,id:mp-707209} |
| RD_001923726575_000 | computation | GaHgS in AFLOW crystal prototype A2BC4_tI14_82_ac_b_g (CdAl2S4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_001943416366_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} |
| RD_001950720834_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P2_1/c,id:mp-767878} |
| RD_001964888226_000 | computation | BNiY in AFLOW crystal prototype A6B12C_hR19_166_h_fh_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} |
| RD_001978645138_000 | computation | Reference Data From Materials Project: {formula:H12C4S3(N3Cl2)2,spaceGroup:P1,id:mp-677337} |
| RD_001987222657_000 | computation | Reference Data From Materials Project: {formula:SmMnO3,spaceGroup:Pbnm,id:mp-25026} |
| RD_001989674398_000 | computation | LaNiP in AFLOW crystal prototype AB5C3_oC36_63_c_a2f_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} |
| RD_001994952827_000 | computation | Reference Data From Materials Project: {formula:Li2VF4,spaceGroup:P4_122,id:mp-778060} |
| RD_001999387817_000 | computation | Reference Data From Materials Project: {formula:FeH9C3N7O2,spaceGroup:P2_1/c,id:mp-542702} |
| RD_002000318581_000 | computation | MgY 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} |
| RD_002017263099_000 | computation | Reference Data From Materials Project: {formula:In2O3,spaceGroup:Ia3,id:mp-22598} |
| RD_002017937817_000 | computation | Reference Data From Materials Project: {formula:Na2FeBAsO7,spaceGroup:P2_1/m,id:mp-771805} |
| RD_002021878720_000 | computation | Reference Data From Materials Project: {formula:ScSiPt,spaceGroup:Pmnb,id:mp-9225} |
| RD_002026186999_000 | computation | Reference Data From Materials Project: {formula:Mn3Cr(PO4)4,spaceGroup:Pm,id:mp-775395} |
| RD_002028547584_000 | computation | Reference Data From Materials Project: {formula:Mg5(Si8Pd5)2,spaceGroup:F-43m,id:mp-634984} |
| RD_002029436880_000 | computation | CuHfSi in AFLOW crystal prototype AB4C4_mC18_12_a_2i_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} |
| RD_002039209136_000 | computation | Reference Data From Materials Project: {formula:DySe,spaceGroup:Fm-3m,id:mp-814} |
| RD_002040511184_000 | computation | Reference Data From Materials Project: {formula:Tm(BO2)3,spaceGroup:Pmcn,id:mp-680717} |
| RD_002041378487_000 | computation | Reference Data From Materials Project: {formula:LiCr3O8,spaceGroup:Pnma,id:mp-772513} |
| RD_002055836438_000 | computation | CFHOSe in AFLOW crystal prototype A6B5C3D3E_aP36_2_6i_5i_3i_3i_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} |
| RD_002058626565_000 | computation | ErRe 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} |
| RD_002062499538_000 | computation | ClGaHg in AFLOW crystal prototype A8B2C3_mP52_14_8e_2e_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} |
| RD_002066192081_000 | computation | Reference Data From Materials Project: {formula:Cs2TeI6,spaceGroup:Fm-3m,id:mp-540957} |
| RD_002066966039_000 | computation | Reference Data From Materials Project: {formula:Si3As4,spaceGroup:P-43m,id:mp-570744} |
| RD_002067505818_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:Cc,id:mp-773684} |
| RD_002078966165_000 | computation | BaNiOW in AFLOW crystal prototype A2BC6D_cF40_225_c_a_e_b (Double Perovskite (Ba2MnWO6)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_002080269657_000 | computation | BCr in AFLOW crystal prototype A3B5_tI32_140_ah_cl. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_002081193751_000 | computation | FePt in AFLOW crystal prototype AB_tP2_123_a_d (CuAu). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_002083451425_000 | computation | CuSiTb 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} |
| RD_002086359809_000 | computation | Reference Data From Materials Project: {formula:Li2VGa3O8,spaceGroup:P1,id:mp-771679} |
| RD_002096305652_000 | computation | BLiPd in AFLOW crystal prototype AB2C3_cP24_212_a_c_d (Al2Mo3C). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_002103351178_000 | computation | FNaNbO in AFLOW crystal prototype ABC6D15_oC46_38_b_b_2a2d_2ab4d2e (NaNb6O15F). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_002107713633_000 | computation | Re 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} |
| RD_002107959895_000 | computation | Reference Data From Materials Project: {formula:CaH12(IO7)2,spaceGroup:C2/c,id:mp-698021} |
| RD_002116391671_000 | computation | Reference Data From Materials Project: {formula:HfScRh2,spaceGroup:Fm-3m,id:mp-865041} |
| RD_002119995798_000 | computation | BrHNiO in AFLOW crystal prototype A2B12CD14_hP29_147_d_2g_a_d2g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_002141669973_000 | computation | CLaPb 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} |
| RD_002166437818_000 | computation | HLiNNa in AFLOW crystal prototype A6BC3D2_tP48_84_3k_j_jk_afi. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_002167401775_000 | computation | Reference Data From Materials Project: {formula:SrSnP,spaceGroup:P4/nmm,id:mp-8539} |
| RD_002168795560_000 | computation | Reference Data From Materials Project: {formula:Ca4CN4,spaceGroup:Pmnb,id:mp-5251} |
| RD_002172826230_000 | computation | FeW in AFLOW crystal prototype A2B_hP12_194_ah_f (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} |
| RD_002192512361_000 | computation | BGd in AFLOW crystal prototype A6B_cP7_221_e_b (CaB6). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_002196567776_000 | computation | Reference Data From Materials Project: {formula:Dy2V2O7,spaceGroup:Fd-3m,id:mp-642823} |
| RD_002201290791_000 | computation | CCuHN in AFLOW crystal prototype A2B4C3D5_hP28_186_ab_bc_c_2a3b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_002203100153_000 | computation | Reference Data From Materials Project: {formula:PuH8(SO6)2,spaceGroup:Pcmn,id:mp-24478} |
| RD_002206089891_000 | computation | Reference Data From Materials Project: {formula:LiNb(PO3)4,spaceGroup:C222_1,id:mp-757142} |
| RD_002213307424_000 | computation | HO in AFLOW crystal prototype A2B_mP36_4_12a_6a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_002224678603_000 | computation | AgCaP in AFLOW crystal prototype ABC_hP9_189_f_g_bc (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} |
| RD_002228216197_000 | computation | Reference Data From Materials Project: {formula:SmI3,spaceGroup:P6_3/mmc,id:mp-867893} |
| RD_002233263950_000 | computation | AlMoS in AFLOW crystal prototype AB4C8_cF52_216_a_e_2e (GaMo4S8). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_002244318852_000 | computation | Reference Data From Materials Project: {formula:LuZnRh2,spaceGroup:Fm-3m,id:mp-865566} |
| RD_002248676671_000 | computation | Reference Data From Materials Project: {formula:MoAs2O7,spaceGroup:P2_1/c,id:mp-505127} |
| RD_002252995804_000 | computation | CoOS in AFLOW crystal prototype AB4C_oC24_63_a_fg_c (MgSO4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_002255054595_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} |
| RD_002261124980_000 | computation | Reference Data From Materials Project: {formula:TlOF,spaceGroup:Cm,id:mp-685515} |
| RD_002261508409_000 | computation | CoCuSSi in AFLOW crystal prototype AB2C4D_tI16_121_a_d_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} |
| RD_002282197836_000 | computation | CaCu 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} |
| RD_002283741205_000 | computation | NSc 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} |
| RD_002307893272_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571646} |
| RD_002311455172_000 | computation | Reference Data From Materials Project: {formula:Pr2In,spaceGroup:P6_3/mmc,id:mp-19854} |
| RD_002316268928_000 | computation | AuGdSn in AFLOW crystal prototype A2B2C_tP10_127_g_h_a (metallic; Ni2Sn1Zr2, ICSD #54303). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_002321826854_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)3,spaceGroup:P2_12_12_1,id:mp-762491} |
| RD_002327912044_000 | computation | Reference Data From Materials Project: {formula:Li4MoO5,spaceGroup:I4,id:mp-699343} |
| RD_002334155208_000 | computation | Reference Data From Materials Project: {formula:CaU(MoO4)4,spaceGroup:P2/c,id:mp-567297} |
| RD_002339561867_000 | computation | FeHfSi 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} |
| RD_002342457835_000 | computation | AgSbTe in AFLOW crystal prototype ABC2_hR4_166_a_b_c (rocksalt derivative (Y. Lederer)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_002345626775_000 | computation | GdKOP in AFLOW crystal prototype ABC12D4_mP36_4_a_a_12a_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': 2} |
| RD_002347797500_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:Pbcn,id:mp-775938} |
| RD_002355740123_000 | computation | Reference Data From Materials Project: {formula:ZnH8C2N4(ClO)2,spaceGroup:P-1,id:mp-24664} |
| RD_002374573925_000 | computation | Reference Data From Materials Project: {formula:YMgIn,spaceGroup:P-62m,id:mp-21503} |
| RD_002385969038_000 | computation | Reference Data From Materials Project: {formula:YbIn4Pd,spaceGroup:Ccmm,id:mp-567404} |
| RD_002391101081_000 | computation | Reference Data From Materials Project: {formula:YbMgPd,spaceGroup:Pmnb,id:mp-11098} |
| RD_002402887982_000 | computation | Reference Data From Materials Project: {formula:NpCdPt2,spaceGroup:Fm-3m,id:mp-864787} |
| RD_002410507916_000 | computation | Reference Data From Materials Project: {formula:Li6Bi3P8O29,spaceGroup:Cc,id:mp-26327} |
| RD_002414859751_000 | computation | Bi in AFLOW crystal prototype A_hR2_166_c (alpha-As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_002422422646_000 | computation | Reference Data From Materials Project: {formula:Ba2CaTl2(CuO4)2,spaceGroup:I4/mmm,id:mp-6885} |
| RD_002428535531_000 | computation | CFHNOP in AFLOW crystal prototype A2BC12D6E3F_mC100_8_2ab_2a_12b_2a5b_2a2b_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} |
| RD_002443172125_000 | computation | FLiZr in AFLOW crystal prototype A8B4C_oP52_62_2c3d_2d_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} |
| RD_002445716723_000 | computation | Reference Data From Materials Project: {formula:LiVP4(H2O3)6,spaceGroup:C2/c,id:mp-780505} |
| RD_002451251298_000 | computation | Reference Data From Materials Project: {formula:Ac2CuSn,spaceGroup:Fm-3m,id:mp-865470} |
| RD_002454243195_000 | computation | Reference Data From Materials Project: {formula:H8C2NCl,spaceGroup:P2_1/m,id:mp-570388} |
| RD_002458828960_000 | computation | FeTh 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} |
| RD_002470830884_000 | computation | Reference Data From Materials Project: {formula:DyCrO4,spaceGroup:I4_1/amd,id:mp-18754} |
| RD_002475140815_000 | computation | MnOY in AFLOW crystal prototype AB3C_oP20_62_a_cd_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} |
| RD_002485885334_000 | computation | GdOTi 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} |
| RD_002486106278_000 | computation | BaCaOTe in AFLOW crystal prototype A2BC6D_cF40_225_c_a_e_b (Double Perovskite (Ba2MnWO6)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_002489924432_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_460626298310_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_460626298310_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_002490484495_000 | computation | Reference Data From Materials Project: {formula:H4NClO5,spaceGroup:P2_1cn,id:mp-720615} |
| RD_002494218596_000 | computation | LiOSi in AFLOW crystal prototype A2B5C2_oC36_37_d_c2d_d (Li2Si2O5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_002495238061_000 | computation | Reference Data From Materials Project: {formula:Ta2Mn3O8,spaceGroup:I4_1/a,id:mp-31909} |
| RD_002506467359_000 | computation | BrPbSe in AFLOW crystal prototype A6B4C_oI22_44_3c_abc_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} |
| RD_002516818198_000 | computation | FeSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_002525327375_000 | computation | Reference Data From Materials Project: {formula:K4BeP2,spaceGroup:R-3m,id:mp-9872} |
| RD_002528775153_000 | computation | Reference Data From Materials Project: {formula:Fe3O4,spaceGroup:R-3m,id:mp-715558} |
| RD_002533323869_000 | computation | FePt in AFLOW crystal prototype AB_tP2_123_a_d (CuAu). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_002536786498_000 | computation | Reference Data From Materials Project: {formula:Ni23Te42,spaceGroup:P-1,id:mp-684997} |
| RD_002541060730_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Ge3BrO12,spaceGroup:P-43n,id:mp-559084} |
| RD_002550145985_000 | computation | AuLuSb in AFLOW crystal prototype A3B3C4_cI40_220_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} |
| RD_002555165917_000 | computation | Reference Data From Materials Project: {formula:CsPbF3,spaceGroup:Pm-3m,id:mp-5811} |
| RD_002560196055_000 | computation | Reference Data From Materials Project: {formula:CsNO2,spaceGroup:P3_121,id:mp-3288} |
| RD_002564852677_000 | computation | Reference Data From Materials Project: {formula:Li3MnV4O12,spaceGroup:C2,id:mp-775229} |
| RD_002569260515_000 | computation | ClKTa in AFLOW crystal prototype A9B2C3_mC56_12_g2i3j_j_ij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_002574872053_000 | computation | Reference Data From Materials Project: {formula:P2Pb3O8,spaceGroup:P-3,id:mp-758234} |
| RD_002580303911_000 | computation | Reference Data From Materials Project: {formula:CaTa2O6,spaceGroup:Pm3,id:mp-554038} |
| RD_002606274319_000 | computation | Reference Data From Materials Project: {formula:AlVMoO7,spaceGroup:Pmcn,id:mp-25709} |
| RD_002628474310_000 | computation | Reference Data From Materials Project: {formula:Li2CePb,spaceGroup:Fm-3m,id:mp-865932} |
| RD_002630382163_000 | computation | Reference Data From Materials Project: {formula:CeBi,spaceGroup:P4/mmm,id:mp-635471} |
| RD_002641282800_000 | computation | Reference Data From Materials Project: {formula:LiInPt2,spaceGroup:Fm-3m,id:mp-862774} |
| RD_002641676153_000 | computation | FLa in AFLOW crystal prototype A3B_hP24_165_adg_f (H3Ho). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_002649697978_000 | computation | OPW in AFLOW crystal prototype A8B2C_oP44_62_4c2d_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} |
| RD_002664934845_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_693140200195_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_693140200195_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_002677029969_000 | computation | Reference Data From Materials Project: {formula:CsTi2Cl7,spaceGroup:P2_1/m,id:mp-505663} |
| RD_002681148776_000 | computation | Reference Data From Materials Project: {formula:Al8(Pb3O7)3,spaceGroup:Pa3,id:mp-13875} |
| RD_002707504060_000 | computation | Vacancy Diffusion Properties from DFT Calculation: He, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-23156) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_002712472388_000 | computation | FeOP in AFLOW crystal prototype AB4C_hP18_181_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': 2} |
| RD_002717174751_000 | computation | FKY in AFLOW crystal prototype A5B2C_oP32_33_5a_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': 0} |
| RD_002719719443_000 | computation | HOS in AFLOW crystal prototype A2B4C_mC28_15_f_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} |
| RD_002721261854_000 | computation | Reference Data From Materials Project: {formula:Tc3Rh,spaceGroup:P6_3/mmc,id:mp-861626} |
| RD_002721614746_000 | computation | Be 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': 0} |
| RD_002721919874_000 | computation | InSr 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} |
| RD_002722191508_000 | computation | Reference Data From Materials Project: {formula:CaAu5,spaceGroup:F-43m,id:mp-568920} |
| RD_002725049091_000 | computation | Reference Data From Materials Project: {formula:Sr,spaceGroup:P6/mmm,id:mp-19858} |
| RD_002726789029_000 | computation | Reference Data From Materials Project: {formula:KLaCr2O8,spaceGroup:P2_1/c,id:mp-560078} |
| RD_002732547001_000 | computation | Reference Data From Materials Project: {formula:Er7Rh3,spaceGroup:P6_3mc,id:mp-30612} |
| RD_002737931066_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2(PO4)3,spaceGroup:Ia-3d,id:mp-757914} |
| RD_002738999204_000 | computation | Reference Data From Materials Project: {formula:H4N2O3,spaceGroup:Pbnm,id:mp-625676} |
| RD_002746565127_000 | computation | Reference Data From Materials Project: {formula:YbTmPt2,spaceGroup:Fm-3m,id:mp-865415} |
| RD_002747859125_000 | computation | Reference Data From Materials Project: {formula:Sr(Ni2Sn)2,spaceGroup:I4/mcm,id:mp-18127} |
| RD_002758924200_000 | computation | Reference Data From Materials Project: {formula:Li2MnO2F,spaceGroup:P1,id:mp-767056} |
| RD_002768312021_000 | computation | HoMg 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} |
| RD_002788247228_000 | computation | Reference Data From Materials Project: {formula:Cr5S6,spaceGroup:P-31c,id:mp-1311} |
| RD_002788963364_000 | computation | LaMoO in AFLOW crystal prototype A3BC7_oP44_62_cd_c_c3d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_002806677684_000 | computation | Reference Data From Materials Project: {formula:NaPH4SO8,spaceGroup:P2_1,id:mp-757203} |
| RD_002818302765_000 | computation | Reference Data From Materials Project: {formula:Li3P11(H3N)17,spaceGroup:P-1,id:mp-722502} |
| RD_002829208115_000 | computation | CoFeSi 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} |
| RD_002829852185_000 | computation | Reference Data From Materials Project: {formula:Bi2SeO2,spaceGroup:I4/mmm,id:mp-552098} |
| RD_002841169791_000 | computation | Reference Data From Materials Project: {formula:Li5WNO4,spaceGroup:Ccm2_1,id:mp-772397} |
| RD_002842728195_000 | computation | Reference Data From Materials Project: {formula:ScSi2,spaceGroup:P6/mmm,id:mp-2841} |
| RD_002848398913_000 | computation | Reference Data From Materials Project: {formula:AlCuO2,spaceGroup:P6_3/mmc,id:mp-3098} |
| RD_002859734835_000 | computation | Reference Data From Materials Project: {formula:EuVO3,spaceGroup:Pm-3m,id:mp-769926} |
| RD_002860704870_000 | computation | OWZn in AFLOW crystal prototype A4BC_mP12_13_2g_e_f (MgO4W, ICSD #67903). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_002862245411_000 | computation | Reference Data From Materials Project: {formula:Ta2SnO7,spaceGroup:C2/c,id:mp-27553} |
| RD_002878695517_000 | computation | Reference Data From Materials Project: {formula:Ca2Ru2O7,spaceGroup:Fd-3m,id:mp-554638} |
| RD_002882231565_000 | computation | BCClHNO in AFLOW crystal prototype A2B2CD10EF3_aP38_2_2i_2i_i_10i_i_3i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_002909995885_000 | computation | Reference Data From Materials Project: {formula:TmRh2,spaceGroup:Fd-3m,id:mp-30865} |
| RD_002910797759_000 | computation | Reference Data From Materials Project: {formula:Mn4C15S4O15,spaceGroup:P2_1/c,id:mp-704101} |
| RD_002911912033_000 | computation | Reference Data From Materials Project: {formula:Li2VOF4,spaceGroup:P2_12_12_1,id:mp-766764} |
| RD_002914674196_000 | computation | Reference Data From Materials Project: {formula:CsSmSiS4,spaceGroup:P2_12_12_1,id:mp-561635} |
| RD_002943794932_000 | computation | CdI in AFLOW crystal prototype AB2_hP24_156_4a4b_4a4b8c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_002953486724_000 | computation | Reference Data From Materials Project: {formula:TiSiRu2,spaceGroup:Fm-3m,id:mp-865681} |
| RD_002973543965_000 | computation | Reference Data From Materials Project: {formula:LiMnOF2,spaceGroup:Pn2n,id:mp-765037} |
| RD_002984343396_000 | computation | HfRe 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} |
| RD_002988168306_000 | computation | GaHo in AFLOW crystal prototype A2B_hP3_191_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} |
| RD_003006976555_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:R-3c,id:mp-762903} |
| RD_003022804289_000 | computation | Reference Data From Materials Project: {formula:Na10CaSn12,spaceGroup:I-43m,id:mp-30252} |
| RD_003026883568_000 | computation | AuCrS in AFLOW crystal prototype ABC2_hR4_166_a_b_c (metal-oxide; Al1Cu1O2, ICSD #25593). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_003027838233_000 | computation | Reference Data From Materials Project: {formula:Ta21Te13,spaceGroup:P6mm,id:mp-680343} |
| RD_003033034758_000 | computation | Reference Data From Materials Project: {formula:V5CuO12,spaceGroup:C2,id:mp-777235} |
| RD_003034049381_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(PO3)4,spaceGroup:C2/c,id:mp-31817} |
| RD_003034191671_000 | computation | Reference Data From Materials Project: {formula:V2CuO6,spaceGroup:P-1,id:mp-741706} |
| RD_003047352851_000 | computation | Reference Data From Materials Project: {formula:In2Se,spaceGroup:Pmnn,id:mp-627397} |
| RD_003061854233_000 | computation | EuNaS in AFLOW crystal prototype ABC2_hR4_166_a_b_c (rocksalt derivative (Y. Lederer)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_003067805137_000 | computation | Reference Data From Materials Project: {formula:Y2AgIr,spaceGroup:Fm-3m,id:mp-866160} |
| RD_003093772529_000 | computation | Reference Data From Materials Project: {formula:Sm13Cd58,spaceGroup:P6_3/mmc,id:mp-582240} |
| RD_003119119098_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-763233} |
| RD_003121181135_000 | computation | BiLiYb in AFLOW crystal prototype ABC_hP24_186_bc_bc_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': 2} |
| RD_003131786006_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:C2,id:mp-777328} |
| RD_003149302843_000 | computation | Reference Data From Materials Project: {formula:Li3In2(PO4)3,spaceGroup:R-3,id:mp-6425} |
| RD_003150260207_000 | computation | Reference Data From Materials Project: {formula:Li3V4(OF3)3,spaceGroup:P1,id:mp-779822} |
| RD_003154895584_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (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': 0} |
| RD_003159408183_000 | computation | Reference Data From Materials Project: {formula:Cu4Te5(ClO3)4,spaceGroup:P4/n,id:mp-558364} |
| RD_003195876352_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2P2(CO7)2,spaceGroup:P1,id:mp-769459} |
| RD_003213221617_000 | computation | Reference Data From Materials Project: {formula:CrP4,spaceGroup:C2/c,id:mp-7302} |
| RD_003226250701_000 | computation | Reference Data From Materials Project: {formula:ZnH18Ru2Br7N6,spaceGroup:P2_1/m,id:mp-707342} |
| RD_003248531568_000 | computation | Reference Data From Materials Project: {formula:Li3Fe5O12,spaceGroup:P1,id:mp-763871} |
| RD_003251759670_000 | computation | GeMgO in AFLOW crystal prototype ABC3_hR10_148_c_c_f (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': 0} |
| RD_003255986103_000 | computation | Reference Data From Materials Project: {formula:BaTi7O14,spaceGroup:P-1,id:mp-757266} |
| RD_003264330660_000 | computation | Reference Data From Materials Project: {formula:CeBi,spaceGroup:Fm-3m,id:mp-23285} |
| RD_003269611647_000 | computation | Reference Data From Materials Project: {formula:Li2(NiO2)3,spaceGroup:P-1,id:mp-762915} |
| RD_003280945065_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} |
| RD_003282360004_000 | computation | Reference Data From Materials Project: {formula:MoP4C5S3O5,spaceGroup:P2_1/c,id:mp-643086} |
| RD_003301208724_000 | computation | Reference Data From Materials Project: {formula:Pr2O3,spaceGroup:Ia3,id:mp-16705} |
| RD_003311973177_000 | computation | CdCuEr in AFLOW crystal prototype A2BC_oC16_63_g_c_c (metallic; Cd2Cu1Er1, ICSD #99139). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_003314102639_000 | computation | SeY 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} |
| RD_003316666039_000 | computation | AgCuYb in AFLOW crystal prototype AB4C_cF24_216_a_e_c (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} |
| RD_003327303293_000 | computation | Reference Data From Materials Project: {formula:CaHoRh2,spaceGroup:Fm-3m,id:mp-866283} |
| RD_003331353944_000 | computation | Reference Data From Materials Project: {formula:C2IO,spaceGroup:P4_32_12,id:mp-652200} |
| RD_003333507425_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} |
| RD_003336517404_000 | computation | Reference Data From Materials Project: {formula:UTa2O8,spaceGroup:P-31m,id:mp-27862} |
| RD_003349557903_000 | computation | AgLiSn 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} |
| RD_003361044740_000 | computation | Reference Data From Materials Project: {formula:Rb9Fe2Se7,spaceGroup:P2_13,id:mp-14892} |
| RD_003368091713_000 | computation | Reference Data From Materials Project: {formula:NaZr2(AsO4)3,spaceGroup:R-3c,id:mp-553912} |
| RD_003370055136_000 | computation | Reference Data From Materials Project: {formula:MgSn4Ru,spaceGroup:I4/mcm,id:mp-20202} |
| RD_003385662304_000 | computation | Reference Data From Materials Project: {formula:CoO2,spaceGroup:Cm2e,id:mp-849598} |
| RD_003388661606_000 | computation | Reference Data From Materials Project: {formula:Fe10O11F9,spaceGroup:Pm,id:mp-779094} |
| RD_003405929021_000 | computation | SbU in AFLOW crystal prototype A2B_tP6_129_ac_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} |
| RD_003413876996_000 | computation | GeSSr in AFLOW crystal prototype AB4C2_mP14_11_e_2ef_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} |
| RD_003423756287_000 | computation | MgO 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} |
| RD_003424744632_000 | computation | Reference Data From Materials Project: {formula:ZnH12N4(ClO4)2,spaceGroup:F-43m,id:mp-23998} |
| RD_003426299960_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(SiO3)2,spaceGroup:C2/c,id:mp-767686} |
| RD_003429335967_000 | computation | Reference Data From Materials Project: {formula:LiCo2P3O10,spaceGroup:P2_1/m,id:mp-25660} |
| RD_003436420352_000 | computation | CoPYb in AFLOW crystal prototype A4B12C_cI34_204_c_g_a (LaFe4P12). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_003452635380_000 | computation | BaFeOY in AFLOW crystal prototype AB2C5D_oP18_51_a_2f_2efj_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} |
| RD_003453968666_000 | computation | Reference Data From Materials Project: {formula:Ba2UMnO6,spaceGroup:Fm-3m,id:mp-25003} |
| RD_003458596424_000 | computation | AlOY in AFLOW crystal prototype AB3C_oP20_62_a_cd_c (CaTiO3 Pnma 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} |
| RD_003470555776_000 | computation | Reference Data From Materials Project: {formula:Li3MnF7,spaceGroup:R3m,id:mp-765198} |
| RD_003470800901_000 | computation | CaMnOW in AFLOW crystal prototype A2BC6D_mP20_14_e_a_3e_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} |
| RD_003472392199_000 | computation | GaHo in AFLOW crystal prototype A3B5_hP16_193_g_dg (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_003473435259_000 | computation | Reference Data From Materials Project: {formula:Li9Mn7(PO4)12,spaceGroup:P1,id:mp-778041} |
| RD_003493449027_000 | computation | Reference Data From Materials Project: {formula:Ho2SiSeO4,spaceGroup:Pbcm,id:mp-18584} |
| RD_003495833339_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} |
| RD_003509649796_000 | computation | IPdRb in AFLOW crystal prototype A6BC2_cF36_225_e_a_c (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} |
| RD_003514356226_000 | computation | GeMnSc in AFLOW crystal prototype A6B6C_oC26_65_ghk_lm_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} |
| RD_003518013980_000 | computation | Reference Data From Materials Project: {formula:LiV4OF11,spaceGroup:P1,id:mp-777196} |
| RD_003520649587_000 | computation | Reference Data From Materials Project: {formula:Li6V2C4SO16,spaceGroup:Fd3,id:mp-777141} |
| RD_003522075698_000 | computation | CeCuMg in AFLOW crystal prototype AB9C2_hP24_194_c_abdk_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} |
| RD_003523206863_000 | computation | Reference Data From Materials Project: {formula:Li5MnO4,spaceGroup:Cc2e,id:mp-775467} |
| RD_003530890162_000 | computation | Reference Data From Materials Project: {formula:LaTm(Ge2Ir)2,spaceGroup:Immm,id:mp-16965} |
| RD_003553418081_000 | computation | AsSe in AFLOW crystal prototype A2B3_mP20_14_2e_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': 0} |
| RD_003558190668_000 | computation | Reference Data From Materials Project: {formula:Li5(CoO3)2,spaceGroup:P1,id:mp-763696} |
| RD_003559773592_000 | computation | Reference Data From Materials Project: {formula:Al12Re,spaceGroup:Im3,id:mp-1648} |
| RD_003562971396_000 | computation | Reference Data From Materials Project: {formula:Li3Cu3(PO4)2,spaceGroup:P1,id:mp-754308} |
| RD_003565568501_000 | computation | Reference Data From Materials Project: {formula:LaFe12O19,spaceGroup:Ccmm,id:mp-642036} |
| RD_003574297594_000 | computation | CSiY in AFLOW crystal prototype AB3C5_hP18_193_b_g_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': 0} |
| RD_003578017662_000 | computation | CoMnO in AFLOW crystal prototype ABC3_hR10_148_c_c_f (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} |
| RD_003581862360_000 | computation | AuClCs in AFLOW crystal prototype AB3C_tI20_139_ab_eh_d (AuCsCl3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_003582143216_000 | computation | Reference Data From Materials Project: {formula:Ba2TmNbO6,spaceGroup:Fm-3m,id:mp-12642} |
| RD_003584178122_000 | computation | Reference Data From Materials Project: {formula:Na2TlSb,spaceGroup:Fm-3m,id:mp-866132} |
| RD_003589665007_000 | computation | CoGa 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} |
| RD_003610132953_000 | computation | Reference Data From Materials Project: {formula:V2S2O11,spaceGroup:P2_1/c,id:mp-504870} |
| RD_003610949526_000 | computation | Reference Data From Materials Project: {formula:Sr2CuF6,spaceGroup:P-4b2,id:mp-540812} |
| RD_003616998117_000 | computation | ErGe in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_003625659685_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} |
| RD_003630194646_000 | computation | FMg in AFLOW crystal prototype A2B_tP6_136_f_a (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': 0} |
| RD_003634910398_000 | computation | CeISi in AFLOW crystal prototype ABC_mC12_12_i_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} |
| RD_003635718234_000 | computation | Reference Data From Materials Project: {formula:HoAsO4,spaceGroup:P2_1/c,id:mp-777787} |
| RD_003639511064_000 | computation | ClIn in AFLOW crystal prototype AB_oC8_36_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} |
| RD_003645532356_000 | computation | Pu in AFLOW crystal prototype A_oF8_70_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} |
| RD_003646976943_000 | computation | Reference Data From Materials Project: {formula:Pb2O3,spaceGroup:Pm2_1n,id:mp-754071} |
| RD_003647145737_000 | computation | Reference Data From Materials Project: {formula:Pu2Mg,spaceGroup:Fm-3m,id:mp-21152} |
| RD_003671044839_000 | computation | CuHo in AFLOW crystal prototype A2B_oI12_74_h_e (KHg2/CeCu2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_003677143413_000 | computation | CaLiOSiSr in AFLOW crystal prototype AB4C8D2E_oP64_57_a_2e_2d3e_cd_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} |
| RD_003681148311_000 | computation | AlBaGe in AFLOW crystal prototype A2B5C7_mC56_12_2i_ghij_5ij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_003685631634_000 | computation | Reference Data From Materials Project: {formula:PrB2Rh2C,spaceGroup:I4/mmm,id:mp-568924} |
| RD_003699708044_000 | computation | MoSe 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} |
| RD_003702439032_000 | computation | BUV 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} |
| RD_003703085000_000 | computation | LaMnO in AFLOW crystal prototype ABC3_cP5_221_a_b_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': 2} |
| RD_003703202290_000 | computation | CClFI in AFLOW crystal prototype ABC4D_oC56_64_f_f_2fg_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} |
| RD_003707007732_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} |
| RD_003713837322_000 | computation | Reference Data From Materials Project: {formula:Ca,spaceGroup:Pm-3m,id:mp-10683} |
| RD_003716803299_000 | computation | MnOSbSr in AFLOW crystal prototype A3B2C2D2_tI18_139_ad_c_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': 2} |
| RD_003717120276_000 | computation | Reference Data From Materials Project: {formula:LaCuSn,spaceGroup:P6_3/mmc,id:mp-20024} |
| RD_003719187340_000 | computation | BaCuSn in AFLOW crystal prototype ABC2_oC16_63_c_c_2c (metallic; Ba1Cu1Sn2, ICSD #58647). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_003726214838_000 | computation | Reference Data From Materials Project: {formula:La2MoO6,spaceGroup:P2_1/c,id:mp-25581} |
| RD_003743416484_000 | computation | AsFNS in AFLOW crystal prototype A2B12C2D3_mC76_5_abc_12c_2c_3c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_003746680932_000 | computation | FKNaSi in AFLOW crystal prototype A6BCD_oP36_62_2c2d_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} |
| RD_003752815652_000 | computation | GeRhU in AFLOW crystal prototype A2B2C_tP10_129_bc_ac_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} |
| RD_003752931563_000 | computation | PdSbYb 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} |
| RD_003769641588_000 | computation | Reference Data From Materials Project: {formula:Na3Ga3(TeO6)2,spaceGroup:Ia-3d,id:mp-556143} |
| RD_003786881101_000 | computation | RuSiTh 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} |
| RD_003797872422_000 | computation | Reference Data From Materials Project: {formula:PtI4,spaceGroup:Pbca,id:mp-669496} |
| RD_003804706146_000 | computation | AsSr in AFLOW crystal prototype A4B3_oF56_43_2b_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} |
| RD_003815169846_000 | computation | Reference Data From Materials Project: {formula:Sc2Al,spaceGroup:P6_3/mmc,id:mp-11220} |
| RD_003818983087_000 | computation | Reference Data From Materials Project: {formula:CoF3,spaceGroup:Pm-3m,id:mp-559435} |
| RD_003822910484_000 | computation | AsCsOTi in AFLOW crystal prototype ABC5D_oP64_33_2a_2a_10a_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} |
| RD_003824011132_000 | computation | Reference Data From Materials Project: {formula:Ta5Ga3,spaceGroup:P6_3/mcm,id:mp-30668} |
| RD_003828059942_000 | computation | Reference Data From Materials Project: {formula:SrCuH4(CO2)4,spaceGroup:P2/c,id:mp-600520} |
| RD_003830130297_000 | computation | Reference Data From Materials Project: {formula:Nd(FeGe)2,spaceGroup:I4/mmm,id:mp-20785} |
| RD_003834488667_000 | computation | Reference Data From Materials Project: {formula:Na2CrAsCO7,spaceGroup:P2_1/m,id:mp-771511} |
| RD_003835598364_000 | computation | InNaS in AFLOW crystal prototype AB3C3_mC56_15_f_2e2f_3f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_003846539580_000 | computation | HOPbS in AFLOW crystal prototype A2B8C4D_aP30_2_2i_8i_4i_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} |
| RD_003874813810_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3ZnO8,spaceGroup:P2_13,id:mp-704943} |
| RD_003876511961_000 | computation | Reference Data From Materials Project: {formula:BaLa2Cl8,spaceGroup:C2/m,id:mp-771973} |
| RD_003879553410_000 | computation | Reference Data From Materials Project: {formula:LiVBO3,spaceGroup:P-6,id:mp-769817} |
| RD_003887982984_000 | computation | Reference Data From Materials Project: {formula:B4C,spaceGroup:R-3m,id:mp-696746} |
| RD_003890395734_000 | computation | BKOPZn in AFLOW crystal prototype ABC8D2E_mC104_15_f_2e_8f_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} |
| RD_003896467133_000 | computation | Reference Data From Materials Project: {formula:Na6NiO4,spaceGroup:P4_2/nmc,id:mp-763977} |
| RD_003897845679_000 | computation | AlPu in AFLOW crystal prototype A4B_oI20_74_aeh_e (Al4U). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_003900010437_000 | computation | NaS in AFLOW crystal prototype AB_hP8_194_ac_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} |
| RD_003905320986_000 | computation | PrTe in AFLOW crystal prototype A3B4_cI28_220_a_c (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} |
| RD_003925423483_000 | computation | Reference Data From Materials Project: {formula:SbN3(O3F)3,spaceGroup:Cmc2_1,id:mp-769338} |
| RD_003931483108_000 | computation | Reference Data From Materials Project: {formula:Ho(SiPt)2,spaceGroup:P4/nmm,id:mp-16377} |
| RD_003953708642_000 | computation | TeTi in AFLOW crystal prototype A2B_hP3_164_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': 2} |
| RD_003972473941_000 | computation | Reference Data From Materials Project: {formula:USbTe,spaceGroup:P4/nmm,id:mp-7935} |
| RD_003987768802_000 | computation | Reference Data From Materials Project: {formula:Li10Mn5Fe3O16,spaceGroup:P1,id:mp-765033} |
| RD_003990912143_000 | computation | PtZr 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} |
| RD_003996710185_000 | computation | Reference Data From Materials Project: {formula:LuNi5,spaceGroup:P6/mmm,id:mp-11491} |
| RD_004008542935_000 | computation | HInOS in AFLOW crystal prototype A10B2C17D3_aP64_2_10i_abi_17i_3i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_004018856157_000 | computation | Reference Data From Materials Project: {formula:Ag2O,spaceGroup:P-3m1,id:mp-7711} |
| RD_004021200524_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_004045909334_000 | computation | FIPb 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} |
| RD_004047913976_000 | computation | Reference Data From Materials Project: {formula:NdB6,spaceGroup:Pm-3m,id:mp-1929} |
| RD_004052075998_000 | computation | Reference Data From Materials Project: {formula:Rb2RhF6,spaceGroup:P-3m1,id:mp-22214} |
| RD_004059637869_000 | computation | Reference Data From Materials Project: {formula:PrNiSn,spaceGroup:P-62m,id:mp-22376} |
| RD_004065962086_000 | computation | Reference Data From Materials Project: {formula:Cu,spaceGroup:Fm-3m,id:mp-30} |
| RD_004068687783_000 | computation | Reference Data From Materials Project: {formula:Cs2TlVF6,spaceGroup:Fm-3m,id:mp-557533} |
| RD_004071442355_000 | computation | Reference Data From Materials Project: {formula:RbUN3O11,spaceGroup:R-3c,id:mp-6330} |
| RD_004091932549_000 | computation | NdSb in AFLOW crystal prototype AB2_oC24_64_f_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} |
| RD_004103680664_000 | computation | MgOSi in AFLOW crystal prototype AB3C_mC40_15_2e_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} |
| RD_004105917129_000 | computation | Reference Data From Materials Project: {formula:GdCuGe,spaceGroup:P6_3mc,id:mp-13212} |
| RD_004107046703_000 | computation | NaSTb in AFLOW crystal prototype AB2C_hR4_166_a_c_b (AlLiO2 ternary oxide (R. Friedrich), ICSD #28288). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_004108963216_000 | computation | Reference Data From Materials Project: {formula:Nb5Sb4,spaceGroup:I4/m,id:mp-274} |
| RD_004115282505_000 | computation | Reference Data From Materials Project: {formula:EuZnSn,spaceGroup:Pmnb,id:mp-11040} |
| RD_004124008732_000 | computation | BiFeO in AFLOW crystal prototype ABC3_hR10_161_a_a_b (metal-oxide; Na1Nb1O3, ICSD #9645). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_004127480597_000 | computation | AsBaFe in AFLOW crystal prototype A2BC2_tI10_139_e_a_d (metal-oxide; Bi1Ce2O2, ICSD #9099). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_004128389553_000 | computation | BaGeO in AFLOW crystal prototype AB4C9_hP42_150_e_adfg_f4g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_004148247906_000 | computation | Nb 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} |
| RD_004157834798_000 | computation | Reference Data From Materials Project: {formula:Ba2YIrO6,spaceGroup:Fm-3m,id:mp-15888} |
| RD_004163235328_000 | computation | Reference Data From Materials Project: {formula:LiSnPO4,spaceGroup:P31c,id:mp-26725} |
| RD_004167619946_000 | computation | CoDy 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} |
| RD_004175172752_000 | computation | PdSnTb 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} |
| RD_004182532701_000 | computation | CoTa 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} |
| RD_004183151224_000 | computation | Reference Data From Materials Project: {formula:NiSn2H12(OF)6,spaceGroup:P-1,id:mp-735541} |
| RD_004183222229_000 | computation | Reference Data From Materials Project: {formula:CSe2S2N2(OF)3,spaceGroup:P2_1/c,id:mp-555329} |
| RD_004185803441_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6/mmm,id:mp-568806} |
| RD_004198247575_000 | computation | Reference Data From Materials Project: {formula:Li2Co3SnO8,spaceGroup:P4_332,id:mp-762214} |
| RD_004198381640_000 | computation | MgOSi in AFLOW crystal prototype A2B4C_cF56_227_c_e_b (MoNa2O4, ICSD #151970). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_004211618134_000 | computation | BiGaS in AFLOW crystal prototype AB2C4_tP28_126_e_cd_k (BiAl2S4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_004212234639_000 | computation | PtU in AFLOW crystal prototype A2B_oC12_63_ac_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} |
| RD_004217492966_000 | computation | ClSc in AFLOW crystal prototype A8B5_mC26_12_4i_a2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_004249728889_000 | computation | Reference Data From Materials Project: {formula:Zn3(AsO4)2,spaceGroup:P2_1/c,id:mp-15483} |
| RD_004274453441_000 | computation | AlCoDy in AFLOW crystal prototype AB2C2_oI10_71_a_f_h (metallic; Ca2Cu2Ga1, ICSD #58885). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_004283165316_000 | computation | Reference Data From Materials Project: {formula:HfGaCo2,spaceGroup:Fm-3m,id:mp-3576} |
| RD_004290722042_000 | computation | Reference Data From Materials Project: {formula:NdH12S2NO12,spaceGroup:P2_1/c,id:mp-605694} |
| RD_004298718550_000 | computation | Reference Data From Materials Project: {formula:CaRh2,spaceGroup:Fd-3m,id:mp-571262} |
| RD_004304690369_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} |
| RD_004305802252_000 | computation | MnRhSn 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} |
| RD_004307041044_000 | computation | Reference Data From Materials Project: {formula:Ag4Te(NO3)2,spaceGroup:P2_13,id:mp-618375} |
| RD_004328341062_000 | computation | Reference Data From Materials Project: {formula:EuH3Pd,spaceGroup:Pm-3m,id:mp-644246} |
| RD_004349956886_000 | computation | CoHORe in AFLOW crystal prototype AB8C12D2_aP23_2_a_4i_6i_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} |
| RD_004355063115_000 | computation | IrLa in AFLOW crystal prototype A3B7_hP20_186_c_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': 2} |
| RD_004356187594_000 | computation | CdGaO 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} |
| RD_004368518844_000 | computation | MnNaOSi 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': 2} |
| RD_004370490429_000 | computation | DyO 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} |
| RD_004392791841_000 | computation | BCrH in AFLOW crystal prototype A6BC16_aP23_2_3i_a_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': 2} |
| RD_004398963810_000 | computation | LiOS in AFLOW crystal prototype A2B7C2_oP44_62_d_3c2d_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} |
| RD_004399064003_000 | computation | Reference Data From Materials Project: {formula:TbNiSn,spaceGroup:Pmnb,id:mp-22299} |
| RD_004420870269_000 | computation | CaN in AFLOW crystal prototype AB6_oF56_70_a_eh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_004429732877_000 | computation | CdSbYb in AFLOW crystal prototype AB2C2_oC20_36_a_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} |
| RD_004429814673_000 | computation | Reference Data From Materials Project: {formula:Zn(AuF4)2,spaceGroup:P2_1/c,id:mp-17512} |
| RD_004439537909_000 | computation | Reference Data From Materials Project: {formula:H9CSO7F3,spaceGroup:P2_1/c,id:mp-720860} |
| RD_004441164441_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)3,spaceGroup:P-6c2,id:mp-868442} |
| RD_004446688103_000 | computation | ErRh 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} |
| RD_004474578292_000 | computation | CrN in AFLOW crystal prototype A2B_hP9_162_k_ad (betaV2N). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_004475287450_000 | computation | Reference Data From Materials Project: {formula:CsBeF3,spaceGroup:Pnma,id:mp-12262} |
| RD_004475304627_000 | computation | Reference Data From Materials Project: {formula:Sr(MnSb)2,spaceGroup:P-3m1,id:mp-2968} |
| RD_004475928917_000 | computation | Reference Data From Materials Project: {formula:TiBe2Ir,spaceGroup:Fm-3m,id:mp-866139} |
| RD_004482292127_000 | computation | ClFRbSb in AFLOW crystal prototype A3B2C2D_aP24_2_b4i_3i_3i_di. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_004485806969_000 | computation | Reference Data From Materials Project: {formula:ScBIr3,spaceGroup:Pm-3m,id:mp-10113} |
| RD_004497902485_000 | computation | Reference Data From Materials Project: {formula:Sr2CoCO3F5,spaceGroup:P2_1/c,id:mp-775735} |
| RD_004500800270_000 | computation | Reference Data From Materials Project: {formula:NiMoP,spaceGroup:P-62m,id:mp-7632} |
| RD_004509521289_000 | computation | BLuNi in AFLOW crystal prototype A6B2C3_oC22_65_gp_j_ah (metal-boride; B6Er2Ni3, ICSD #65737). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_004512784828_000 | computation | FeP in AFLOW crystal prototype A2B_oC18_38_abde_ae. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_004513117127_000 | computation | AgCeSb in AFLOW crystal prototype ABC2_tP8_129_b_c_ac (metallic; Bi2La1Li1, ICSD #415728). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_004513718047_000 | computation | MnOSb in AFLOW crystal prototype AB6C2_hP27_150_e_3g_adf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_004544123425_000 | computation | MoOSc in AFLOW crystal prototype A3B12C2_oP68_60_cd_6d_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} |
| RD_004548087981_000 | computation | Reference Data From Materials Project: {formula:TbMgHg2,spaceGroup:Fm-3m,id:mp-867234} |
| RD_004554253499_000 | computation | BaCuOY in AFLOW crystal prototype ABC5D2_oP36_62_c_c_c2d_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} |
| RD_004555344090_000 | computation | PtSbSi in AFLOW crystal prototype ABC_oP24_61_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': 2} |
| RD_004559097910_000 | computation | BiCe 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} |
| RD_004563018743_000 | computation | AuBiHo in AFLOW crystal prototype A2BC5_tI32_140_h_a_cl (metallic; Au2Bi1Tb5, ICSD #156956). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_004570200510_000 | computation | BrCuOTe in AFLOW crystal prototype A2B3C6D2_mC26_12_i_ai_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': 2} |
| RD_004596475513_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_066954718002_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_066954718002_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_004610536019_000 | computation | Reference Data From Materials Project: {formula:Cr4Cu3Te8,spaceGroup:Imm2,id:mp-675546} |
| RD_004612856705_000 | computation | Reference Data From Materials Project: {formula:Pr2S3,spaceGroup:I-42d,id:mp-32692} |
| RD_004617678776_000 | computation | NiS 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} |
| RD_004623226798_000 | computation | Reference Data From Materials Project: {formula:LiNbFeO4,spaceGroup:P4_322,id:mp-771803} |
| RD_004630106631_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:Pna2_1,id:mp-763088} |
| RD_004630641199_000 | computation | Reference Data From Materials Project: {formula:Cu(BiO2)2,spaceGroup:P4/ncc,id:mp-505042} |
| RD_004632570595_000 | computation | Reference Data From Materials Project: {formula:Li(MoO2)2,spaceGroup:Imcm,id:mp-636380} |
| RD_004634682210_000 | computation | CoLu 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} |
| RD_004636337647_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} |
| RD_004647628835_000 | computation | Reference Data From Materials Project: {formula:MnZnO3,spaceGroup:Pnma,id:mp-772528} |
| RD_004651920624_000 | computation | FeGeLa in AFLOW crystal prototype AB9C15_hP50_186_b_3c_3cd. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_004661538242_000 | computation | Reference Data From Materials Project: {formula:Ti3AlN,spaceGroup:Pm-3m,id:mp-10675} |
| RD_004663751708_000 | computation | GeV 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} |
| RD_004668221009_000 | computation | Reference Data From Materials Project: {formula:CsNiCl3,spaceGroup:P6_3/mmc,id:mp-22950} |
| RD_004687568491_000 | computation | BiTe in AFLOW crystal prototype A4B3_mC42_12_6i_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} |
| RD_004693096172_000 | computation | Reference Data From Materials Project: {formula:TiAlCu2,spaceGroup:Fm-3m,id:mp-4771} |
| RD_004693678503_000 | computation | Reference Data From Materials Project: {formula:CaH12(IO6)2,spaceGroup:F2dd,id:mp-758253} |
| RD_004696173348_000 | computation | Reference Data From Materials Project: {formula:V2CrFe,spaceGroup:Fm-3m,id:mp-865490} |
| RD_004700127617_000 | computation | Reference Data From Materials Project: {formula:TaSbO4,spaceGroup:Pnan,id:mp-647226} |
| RD_004708018241_000 | computation | Reference Data From Materials Project: {formula:K2Be(Si2O5)2,spaceGroup:P2_1/c,id:mp-557802} |
| RD_004713432111_000 | computation | AsS 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} |
| RD_004714089153_000 | computation | STl in AFLOW crystal prototype A5B2_oP28_19_5a_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} |
| RD_004726806675_000 | computation | CeMnSi in AFLOW crystal prototype AB2C2_tI10_139_a_d_e (metallic; Al2Ce1Ga2, ICSD #55789). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_004726883998_000 | computation | Reference Data From Materials Project: {formula:BaTiO3,spaceGroup:Pm-3m,id:mp-504715} |
| RD_004746978253_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:Pn2_1a,id:mp-767672} |
| RD_004755098958_000 | computation | OsScTe in AFLOW crystal prototype AB6C2_hP9_189_a_fg_d (metallic; Bi2Fe1Ho6, ICSD #96253). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_004760770954_000 | computation | Reference Data From Materials Project: {formula:Be4Si2H2O9,spaceGroup:Cmc2_1,id:mp-707304} |
| RD_004781865276_000 | computation | AlGd 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} |
| RD_004803403596_000 | computation | Reference Data From Materials Project: {formula:NdSi2Rh3,spaceGroup:P6/mmm,id:mp-29742} |
| RD_004810430194_000 | computation | Reference Data From Materials Project: {formula:Ba2SrUO6,spaceGroup:P2_1/c,id:mp-14552} |
| RD_004813213344_000 | computation | Reference Data From Materials Project: {formula:NbCu(PO4)2,spaceGroup:P2_1/m,id:mp-774802} |
| RD_004814120609_000 | computation | PSnSr in AFLOW crystal prototype ABC_tP6_129_c_c_c (metal-nitride; Ca1Ga1N1, ICSD #2027). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_004820870831_000 | computation | AgMg 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} |
| RD_004824218175_000 | computation | KP in AFLOW crystal prototype A3B11_oP56_60_cd_c5d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_004824272982_000 | computation | Reference Data From Materials Project: {formula:CeSiIr,spaceGroup:P2_13,id:mp-21441} |
| RD_004829476736_000 | computation | ClFeW in AFLOW crystal prototype A10BC2_mC52_15_5f_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} |
| RD_004831257249_000 | computation | Reference Data From Materials Project: {formula:CrFe2O5,spaceGroup:C2/c,id:mp-769927} |
| RD_004832568685_000 | computation | FeTb 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} |
| RD_004836446355_000 | computation | AlNaPSr in AFLOW crystal prototype ABC3D2_mC56_12_2i_gi_4ij_efj. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_004839216800_000 | computation | Reference Data From Materials Project: {formula:LaCuTeO,spaceGroup:P4/nmm,id:mp-546790} |
| RD_004862028908_000 | computation | CHOTh in AFLOW crystal prototype A4B8C12D_mC100_15_2f_4f_6f_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} |
| RD_004870590420_000 | computation | Reference Data From Materials Project: {formula:Cs4Sn23,spaceGroup:Pm-3n,id:mp-2496} |
| RD_004882051973_000 | computation | Be 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': 0} |
| RD_004897512382_000 | computation | BaBiCd in AFLOW crystal prototype AB2C_tI16_139_e_ce_d (metallic; Ba1Bi2Cd1, ICSD #58635). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_004898837392_000 | computation | Reference Data From Materials Project: {formula:PmAl3,spaceGroup:P6_3/mmc,id:mp-862980} |
| RD_004901587481_000 | computation | ClNP in AFLOW crystal prototype A2BC_tP32_86_2g_g_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} |
| RD_004901848624_000 | computation | FeGaV 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} |
| RD_004918467874_000 | computation | Reference Data From Materials Project: {formula:V8C7,spaceGroup:P4_332,id:mp-542730} |
| RD_004920925059_000 | computation | Reference Data From Materials Project: {formula:LiCu2P,spaceGroup:P-3m1,id:mp-22716} |
| RD_004928876195_000 | computation | Reference Data From Materials Project: {formula:Ca2Sb2S5,spaceGroup:P2_1/c,id:mp-29284} |
| RD_004935788934_000 | computation | Reference Data From Materials Project: {formula:Co(BiO3)2,spaceGroup:P4_2/mnm,id:mp-769756} |
| RD_004943769038_000 | computation | Reference Data From Materials Project: {formula:Yb4Mn2Sn5,spaceGroup:C2/m,id:mp-567248} |
| RD_004951726842_000 | computation | Reference Data From Materials Project: {formula:KCa2Be2Al(Si2O5)6,spaceGroup:Ccc2,id:mp-693620} |
| RD_004953905061_000 | computation | LaNiO in AFLOW crystal prototype A2BC4_tI14_139_e_a_ce (O4Sr2Ti ternary oxide (R. Friedrich), ICSD #157402). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_004960429483_000 | computation | OTeTlV in AFLOW crystal prototype A5BCD_oP32_33_5a_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} |
| RD_004960466473_000 | computation | Reference Data From Materials Project: {formula:TaO2,spaceGroup:I4_1/a,id:mp-510} |
| RD_004972630501_000 | computation | AsY 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} |
| RD_004975584388_000 | computation | Reference Data From Materials Project: {formula:Ba3WO6,spaceGroup:P1,id:mp-697853} |
| RD_004976191961_000 | computation | Reference Data From Materials Project: {formula:PbCN2,spaceGroup:Pmnb,id:mp-19727} |
| RD_004995630761_000 | computation | Reference Data From Materials Project: {formula:LaPb6BrO7,spaceGroup:Ccmm,id:mp-560665} |
| RD_005018859525_000 | computation | Be 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': 0} |
| RD_005020329468_000 | computation | Reference Data From Materials Project: {formula:Sr4Ru3O10,spaceGroup:Ccme,id:mp-680680} |
| RD_005022550115_000 | computation | Reference Data From Materials Project: {formula:Na2SiBiCO7,spaceGroup:P2_1/m,id:mp-771168} |
| RD_005031943954_000 | computation | Reference Data From Materials Project: {formula:Li7NiOF7,spaceGroup:Cm,id:mp-766721} |
| RD_005044761690_000 | computation | Reference Data From Materials Project: {formula:CsK2CoO2,spaceGroup:I4/mmm,id:mp-554962} |
| RD_005044867158_000 | computation | MgNbO in AFLOW crystal prototype A3B6C11_hP20_164_ad_i_dfi. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_005046167877_000 | computation | ErFe 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} |
| RD_005051044348_000 | computation | GeHoSn in AFLOW crystal prototype ABC_oC12_63_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': 2} |
| RD_005057071665_000 | computation | MnNTh in AFLOW crystal prototype AB3C2_oI12_71_a_ce_e (metal-nitride; Ce2Mn1N3, ICSD #50579). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_005057914788_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:Pm,id:mp-779958} |
| RD_005060486107_000 | computation | MgTl in AFLOW crystal prototype A5B2_oI28_72_afj_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': 0} |
| RD_005067676943_000 | computation | ORbV in AFLOW crystal prototype A3BC_oP20_57_c2d_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': 2} |
| RD_005089908206_000 | computation | Reference Data From Materials Project: {formula:NiCN2,spaceGroup:P6_3/mmc,id:mp-567262} |
| RD_005092627236_000 | computation | Reference Data From Materials Project: {formula:Dy2Ge2O7,spaceGroup:Fd-3m,id:mp-754646} |
| RD_005097200336_000 | computation | Reference Data From Materials Project: {formula:Nd4Os6O19,spaceGroup:I23,id:mp-541640} |
| RD_005101070313_000 | computation | Reference Data From Materials Project: {formula:LiAlSi2H2O7,spaceGroup:P1,id:mp-24104} |
| RD_005102048954_000 | computation | Reference Data From Materials Project: {formula:Sr(H8O5)2,spaceGroup:P1,id:mp-626271} |
| RD_005108076044_000 | computation | Reference Data From Materials Project: {formula:K3(FeS2)2,spaceGroup:Pnma,id:mp-541447} |
| RD_005128787566_000 | computation | Reference Data From Materials Project: {formula:K3Na4Si3BF22,spaceGroup:Im2m,id:mp-581403} |
| RD_005156380613_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:P2_1,id:mp-556527} |
| RD_005159003804_000 | computation | Reference Data From Materials Project: {formula:CsAg3Se2,spaceGroup:C2/m,id:mp-16234} |
| RD_005183635852_000 | computation | Reference Data From Materials Project: {formula:ZnO,spaceGroup:Pm-3m,id:mp-13161} |
| RD_005183742030_000 | computation | NNa in AFLOW crystal prototype AB3_cP4_221_a_d (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': 0} |
| RD_005185336961_000 | computation | AsB in AFLOW crystal prototype AB6_hR14_166_c_2h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_005196868914_000 | computation | Reference Data From Materials Project: {formula:LiVCrP2(O4F)2,spaceGroup:P1,id:mp-868574} |
| RD_005198418673_000 | computation | Reference Data From Materials Project: {formula:NbCu3Se4,spaceGroup:P-43m,id:mp-4043} |
| RD_005200240013_000 | computation | CdTb 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} |
| RD_005203214389_000 | computation | Reference Data From Materials Project: {formula:Mo2(PO4)3,spaceGroup:P-1,id:mp-32094} |
| RD_005205438812_000 | computation | Reference Data From Materials Project: {formula:CrIr3,spaceGroup:Pm-3m,id:mp-12083} |
| RD_005212382674_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} |
| RD_005213463694_000 | computation | AuY 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} |
| RD_005221857857_000 | computation | Reference Data From Materials Project: {formula:FeS4N4Cl3,spaceGroup:P2_1/c,id:mp-557085} |
| RD_005226647375_000 | computation | Reference Data From Materials Project: {formula:Y7C3I6O,spaceGroup:Pmcm,id:mp-554027} |
| RD_005226974456_000 | computation | Reference Data From Materials Project: {formula:TlAuF6,spaceGroup:P4_12_12,id:mp-30308} |
| RD_005234544333_000 | computation | InIrLi in AFLOW crystal prototype ABC2_cF16_225_a_b_c (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} |
| RD_005236924874_000 | computation | Reference Data From Materials Project: {formula:LiBi6B3O14,spaceGroup:P2_1/c,id:mp-778009} |
| RD_005237258980_000 | computation | Reference Data From Materials Project: {formula:Tb2CaO4,spaceGroup:Fd-3m,id:mp-755044} |
| RD_005238366114_000 | computation | CrGeNaO in AFLOW crystal prototype AB2CD6_mC40_15_e_f_e_3f (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': 2} |
| RD_005245607262_000 | computation | Reference Data From Materials Project: {formula:Nd3S2Br5,spaceGroup:Pbnm,id:mp-28297} |
| RD_005246307384_000 | computation | Reference Data From Materials Project: {formula:YbCo(BO2)5,spaceGroup:P2_1/c,id:mp-651008} |
| RD_005251650311_000 | computation | Reference Data From Materials Project: {formula:Li4V3Co3(WO8)2,spaceGroup:Cm,id:mp-763152} |
| RD_005252803008_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_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} |
| RD_005255398578_000 | computation | Reference Data From Materials Project: {formula:CdHgO2,spaceGroup:C2/m,id:mp-9146} |
| RD_005263008523_000 | computation | Reference Data From Materials Project: {formula:LiVF3,spaceGroup:C2/c,id:mp-777676} |
| RD_005273923465_000 | computation | ClCsCu in AFLOW crystal prototype A3BC_hP30_178_bc_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} |
| RD_005277696404_000 | computation | Reference Data From Materials Project: {formula:Er2TiO5,spaceGroup:Pnam,id:mp-774567} |
| RD_005280690544_000 | computation | Os 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} |
| RD_005283415216_000 | computation | AsZr in AFLOW crystal prototype AB_hP8_194_ac_f (AsTi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_005284523614_000 | computation | NbRh in AFLOW crystal prototype AB_oP12_51_ei_fj. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_005301823485_000 | computation | ClKPt in AFLOW crystal prototype A4B2C_tP7_123_j_e_a (K2PtCl4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_005311572651_000 | computation | Reference Data From Materials Project: {formula:Pm2NiRu,spaceGroup:Fm-3m,id:mp-863717} |
| RD_005328542434_000 | computation | Reference Data From Materials Project: {formula:Tb5Sb3,spaceGroup:P6_3/mcm,id:mp-16230} |
| RD_005329947786_000 | computation | Reference Data From Materials Project: {formula:LiNbCuO4,spaceGroup:P4_322,id:mp-774473} |
| RD_005331639634_000 | computation | AlHoSi in AFLOW crystal prototype AB2C2_oI10_71_a_f_h (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': 0} |
| RD_005336684673_000 | computation | DyPb in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_005341348104_000 | computation | Reference Data From Materials Project: {formula:Ba3InRu2O9,spaceGroup:P6_3/mmc,id:mp-22352} |
| RD_005345465215_000 | computation | ClPTa in AFLOW crystal prototype A10BC_aP24_2_10i_i_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': 2} |
| RD_005351982861_000 | computation | Reference Data From Materials Project: {formula:GaP(H2O3)2,spaceGroup:Pbca,id:mp-541857} |
| RD_005354019575_000 | computation | Reference Data From Materials Project: {formula:Th3Co3Sb4,spaceGroup:I-43d,id:mp-22708} |
| RD_005367465596_000 | computation | Reference Data From Materials Project: {formula:Sr4As2O,spaceGroup:I4/mmm,id:mp-8299} |
| RD_005374249650_000 | computation | Reference Data From Materials Project: {formula:LiZn2Pd,spaceGroup:Fm-3m,id:mp-867250} |
| RD_005382971985_000 | computation | Reference Data From Materials Project: {formula:TiCo2Sn,spaceGroup:Fm-3m,id:mp-21467} |
| RD_005398308223_000 | computation | InPdU in AFLOW crystal prototype AB2C2_tP10_127_a_g_h (metallic; Ni2Sn1Zr2, ICSD #54303). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_005404401621_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-765084} |
| RD_005404789606_000 | computation | CoDy 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} |
| RD_005413829157_000 | computation | AgRbSSb in AFLOW crystal prototype A2BC4D_hP24_154_c_a_2c_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} |
| RD_005425056013_000 | computation | Reference Data From Materials Project: {formula:Ti,spaceGroup:Fm-3m,id:mp-6985} |
| RD_005426311932_000 | computation | OsP in AFLOW crystal prototype AB4_aP15_2_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} |
| RD_005427361464_000 | computation | CuGeOTb in AFLOW crystal prototype AB4C12D2_aP19_2_a_2i_6i_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} |
| RD_005431677413_000 | computation | Reference Data From Materials Project: {formula:Li2V(PO4)2,spaceGroup:P-3,id:mp-763559} |
| RD_005442481932_000 | computation | Reference Data From Materials Project: {formula:Er2Zr2O7,spaceGroup:Fd-3m,id:mp-756545} |
| RD_005445116316_000 | computation | Reference Data From Materials Project: {formula:Li7Mn5O12,spaceGroup:C2,id:mp-771616} |
| RD_005450989741_000 | computation | ErSi 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': 0} |
| RD_005454579040_000 | computation | Reference Data From Materials Project: {formula:Nd2WO6,spaceGroup:P2_12_12_1,id:mp-25180} |
| RD_005490030143_000 | computation | PdSb in AFLOW crystal prototype A5B2_hP42_185_ab4c_abc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_005499242006_000 | computation | AlU 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} |
| RD_005504334311_000 | computation | Reference Data From Materials Project: {formula:MoH12N3O5F3,spaceGroup:P2_12_12_1,id:mp-743954} |
| RD_005504756121_000 | computation | BKOSr in AFLOW crystal prototype A3BC9D4_oC68_40_a2b_b_a2b3c_abc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_005504809428_000 | computation | CSnTi in AFLOW crystal prototype ABC2_hP8_194_a_c_f (metal-carbide; C1Pb1Ti2, ICSD #42926). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_005518722347_000 | computation | Reference Data From Materials Project: {formula:Na6Fe2B4AsO16,spaceGroup:Fd3,id:mp-770768} |
| RD_005521514605_000 | computation | Reference Data From Materials Project: {formula:Sr3AlO4F,spaceGroup:I4/mcm,id:mp-15736} |
| RD_005522124981_000 | computation | InMnNi in AFLOW crystal prototype ABC2_cF16_225_a_b_c (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} |
| RD_005527365869_000 | computation | Reference Data From Materials Project: {formula:Rb2Hg(CN)4,spaceGroup:R-3c,id:mp-619486} |
| RD_005533772743_000 | computation | Reference Data From Materials Project: {formula:Ta2CrNO5,spaceGroup:Pc,id:mp-849938} |
| RD_005534908271_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_648378160617_000 and ClusterEnergyAndForces_4atom_Si__TE_648378160617_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_005540434581_000 | computation | Reference Data From Materials Project: {formula:HoCuPbSe3,spaceGroup:Pmnb,id:mp-6244} |
| RD_005557514720_000 | computation | Reference Data From Materials Project: {formula:Si(Bi3O5)4,spaceGroup:I23,id:mp-23492} |
| RD_005558017697_000 | computation | BaNiP in AFLOW crystal prototype AB2C4_tI14_139_a_d_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} |
| RD_005584720398_000 | computation | HLiN in AFLOW crystal prototype A2BC_tI32_82_2g_ace_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} |
| RD_005586190281_000 | computation | GdHg in AFLOW crystal prototype AB3_hP8_194_c_h (Ni3Sn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_005610508814_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (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} |
| RD_005614731190_000 | computation | Reference Data From Materials Project: {formula:LiBi2(SO4)3,spaceGroup:R-3c,id:mp-759534} |
| RD_005620102545_000 | computation | IrO in AFLOW crystal prototype AB2_tP6_136_a_f (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} |
| RD_005626953330_000 | computation | Cd in AFLOW crystal prototype A_hP2_194_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} |
| RD_005628252229_000 | computation | Reference Data From Materials Project: {formula:ReCl4,spaceGroup:P2/c,id:mp-27340} |
| RD_005631674115_000 | computation | DyMgPd 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} |
| RD_005637358361_000 | computation | Reference Data From Materials Project: {formula:Mn3ZnC,spaceGroup:Pm-3m,id:mp-672229} |
| RD_005639098005_000 | computation | OTeZn in AFLOW crystal prototype A13B6C_hR40_148_c4f_2f_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} |
| RD_005657118686_000 | computation | Reference Data From Materials Project: {formula:Rb2CrCl4,spaceGroup:I4/mmm,id:mp-570910} |
| RD_005678274591_000 | computation | Reference Data From Materials Project: {formula:ScInAg2,spaceGroup:Fm-3m,id:mp-30347} |
| RD_005679111795_000 | computation | GaYb in AFLOW crystal prototype A4B_mC10_12_hi_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} |
| RD_005685967486_000 | computation | PdSnY 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} |
| RD_005698926082_000 | computation | BaInOTa in AFLOW crystal prototype A2BC6D_cF40_225_c_a_e_b (Double Perovskite (Ba2MnWO6)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_005701798621_000 | computation | CdPSe in AFLOW crystal prototype ABC3_hR10_148_c_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} |
| RD_005705617954_000 | computation | Reference Data From Materials Project: {formula:MgV2O6,spaceGroup:C2/m,id:mp-504510} |
| RD_005712142648_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_005716517521_000 | computation | AsCeS in AFLOW crystal prototype ABC_mP6_11_e_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': 2} |
| RD_005726908828_000 | computation | Reference Data From Materials Project: {formula:LiBiB2O5,spaceGroup:P2_1/c,id:mp-768736} |
| RD_005730437034_000 | computation | Reference Data From Materials Project: {formula:NaLiCu(PO3)3,spaceGroup:P2_12_12_1,id:mp-775900} |
| RD_005731400743_000 | computation | Reference Data From Materials Project: {formula:Lu2CCl2,spaceGroup:R-3m,id:mp-573376} |
| RD_005731834361_000 | computation | CdNiSc in AFLOW crystal prototype AB4C_cF24_216_a_e_c (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} |
| RD_005735868830_000 | computation | BrTb in AFLOW crystal prototype AB_hR4_166_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} |
| RD_005738444931_000 | computation | AlFNa in AFLOW crystal prototype AB6C3_oI20_71_a_el_bf (High-Temperature Cryolite (Na3AlF6)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_005739314486_000 | computation | Reference Data From Materials Project: {formula:TbNbO4,spaceGroup:P2_1/c,id:mp-756852} |
| RD_005747941126_000 | computation | Reference Data From Materials Project: {formula:CoSe2,spaceGroup:Pa3,id:mp-22309} |
| RD_005755915721_000 | computation | Reference Data From Materials Project: {formula:ZrNiGe,spaceGroup:F-43m,id:mp-961662} |
| RD_005769040488_000 | computation | Reference Data From Materials Project: {formula:Li(SiNi)6,spaceGroup:P6/mmm,id:mp-15950} |
| RD_005779455211_000 | computation | SeZn 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} |
| RD_005785483288_000 | computation | Reference Data From Materials Project: {formula:Pr2InGe2,spaceGroup:P4/mbm,id:mp-20715} |
| RD_005788590318_000 | computation | Reference Data From Materials Project: {formula:NbFeSb,spaceGroup:F-43m,id:mp-9437} |
| RD_005789882616_000 | computation | MnSe 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} |
| RD_005790933932_000 | computation | CdI in AFLOW crystal prototype AB2_hP27_156_4a4bc_5a5b8c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_005791953218_000 | computation | Reference Data From Materials Project: {formula:Mg6Ni16Ge7,spaceGroup:Fm-3m,id:mp-21725} |
| RD_005794951751_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_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} |
| RD_005799494897_000 | computation | IOSr in AFLOW crystal prototype A6BC4_hP22_186_2c_b_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} |
| RD_005808233355_000 | computation | Reference Data From Materials Project: {formula:K6Si2CuO8,spaceGroup:P-1,id:mp-560675} |
| RD_005814721139_000 | computation | Reference Data From Materials Project: {formula:PtCl3,spaceGroup:R-3,id:mp-31134} |
| RD_005815333427_000 | computation | BiKO in AFLOW crystal prototype ABC2_mC16_15_e_e_f (metal-oxide; Bi1O2Rb1, ICSD #407208). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_005820779245_000 | computation | ClGdO in AFLOW crystal prototype ABC_tP6_129_c_c_a (Matlockite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_005823750348_000 | computation | AsSnSr in AFLOW crystal prototype A6B2C5_oP26_55_g2h_h_a2g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_005830472437_000 | computation | CuNdO in AFLOW crystal prototype AB2C4_tI14_139_a_e_ce (0201 [(La,Ba)2CuO4]). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_005844248736_000 | computation | BaOReTb in AFLOW crystal prototype A2B6CD_cF40_225_c_e_a_b (Double Perovskite (Ba2MnWO6)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_005847819890_000 | computation | Reference Data From Materials Project: {formula:ScHO2,spaceGroup:P6_3/mmc,id:mp-755318} |
| RD_005853176927_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:C2/c,id:mp-761464} |
| RD_005859366904_000 | computation | GeO in AFLOW crystal prototype AB2_oP12_60_c_d (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': 0} |
| RD_005860764053_000 | computation | Reference Data From Materials Project: {formula:BeO,spaceGroup:Fm-3m,id:mp-1794} |
| RD_005861641042_000 | computation | AlAuHf 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} |
| RD_005874056474_000 | computation | Reference Data From Materials Project: {formula:MnGaIr2,spaceGroup:Fm-3m,id:mp-865088} |
| RD_005891658704_000 | computation | Reference Data From Materials Project: {formula:Cr3HO8,spaceGroup:P2_1/m,id:mp-602355} |
| RD_005908190942_000 | computation | KLiOS in AFLOW crystal prototype ABC4D_hP14_173_a_b_bc_b (LiKSO4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_005926850382_000 | computation | Reference Data From Materials Project: {formula:Ti5Nb2O14,spaceGroup:Cmmm,id:mp-758324} |
| RD_005935009292_000 | computation | Reference Data From Materials Project: {formula:CaNdZn2,spaceGroup:Fm-3m,id:mp-866220} |
| RD_005945856215_000 | computation | Reference Data From Materials Project: {formula:KErHSe2O9,spaceGroup:P-1,id:mp-722310} |
| RD_005945872528_000 | computation | Reference Data From Materials Project: {formula:Ca2In4Au3,spaceGroup:Pmcn,id:mp-630875} |
| RD_005952738033_000 | computation | NNb 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} |
| RD_005955925747_000 | computation | GePrRh in AFLOW crystal prototype AB2C3_hR6_166_a_c_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} |
| RD_005967287148_000 | computation | Reference Data From Materials Project: {formula:SrH6C4O7,spaceGroup:C2/c,id:mp-690824} |
| RD_005977635054_000 | computation | CrDyO in AFLOW crystal prototype ABC4_tI24_141_a_b_h (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} |
| RD_005980946279_000 | computation | Reference Data From Materials Project: {formula:Y3TaO7,spaceGroup:C222_1,id:mp-11321} |
| RD_005998451754_000 | computation | KSTi in AFLOW crystal prototype A4B14C3_mC84_15_2f_7f_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} |
| RD_005999947242_000 | computation | CaFeOSi in AFLOW crystal prototype A3B2C12D3_cI160_230_c_a_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} |
| RD_006005228987_000 | computation | Reference Data From Materials Project: {formula:Li3V2(O2F)2,spaceGroup:C2/m,id:mp-764389} |
| RD_006022308612_000 | computation | AlPdSi in AFLOW crystal prototype A17B8C4_tI116_88_a4f_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} |
| RD_006024625699_000 | computation | RuSnY in AFLOW crystal prototype A4B6C_tI22_121_i_ci_a (metallic; Ru4Sn6Y1, ICSD #54354). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_006047440333_000 | computation | AlBLu in AFLOW crystal prototype AB4C_oP24_55_h_4g_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} |
| RD_006051229762_000 | computation | Reference Data From Materials Project: {formula:Nb2Tl5S4Cl9,spaceGroup:Immm,id:mp-555900} |
| RD_006076179541_000 | computation | Reference Data From Materials Project: {formula:Fe2OF3,spaceGroup:C2,id:mp-763039} |
| RD_006079755204_000 | computation | PdTl in AFLOW crystal prototype AB2_tI12_140_a_h (Khatyrkite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_006088265849_000 | computation | Reference Data From Materials Project: {formula:Ce3(CuGe)4,spaceGroup:Immm,id:mp-22623} |
| RD_006093301276_000 | computation | Reference Data From Materials Project: {formula:La3MnAlS7,spaceGroup:P6_3,id:mp-866692} |
| RD_006094052100_000 | computation | Reference Data From Materials Project: {formula:Ba3NbFe3(SiO7)2,spaceGroup:P321,id:mp-565953} |
| RD_006108027766_000 | computation | Reference Data From Materials Project: {formula:LiAl2Ir,spaceGroup:Fm-3m,id:mp-11512} |
| RD_006109157116_000 | computation | CNaO in AFLOW crystal prototype AB2C3_mC24_12_i_aci_ij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_006111905725_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_006112462793_000 | computation | BrCsGe in AFLOW crystal prototype A3BC_hR5_160_b_a_a (metal-oxide; Ba1O3Ti1, ICSD #6102). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_006115067962_000 | computation | Reference Data From Materials Project: {formula:Cr3O,spaceGroup:Pm-3n,id:mp-24897} |
| RD_006121627612_000 | computation | Reference Data From Materials Project: {formula:SrNbO3,spaceGroup:Pm-3m,id:mp-7006} |
| RD_006126277492_000 | computation | Reference Data From Materials Project: {formula:ErCuS2,spaceGroup:P2_12_12_1,id:mp-559826} |
| RD_006140277581_000 | computation | Reference Data From Materials Project: {formula:Zr2Fe,spaceGroup:Fd-3m,id:mp-17682} |
| RD_006141494775_000 | computation | Reference Data From Materials Project: {formula:K2Ge4O9,spaceGroup:P-3c1,id:mp-560875} |
| RD_006164265842_000 | computation | Reference Data From Materials Project: {formula:DyMnO3,spaceGroup:P6_3cm,id:mp-562154} |
| RD_006173113685_000 | computation | Reference Data From Materials Project: {formula:Lu2Ge2O7,spaceGroup:P4_12_12,id:mp-8346} |
| RD_006185377156_000 | computation | CrS in AFLOW crystal prototype A5B6_hP22_163_abcf_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} |
| RD_006186609505_000 | computation | Reference Data From Materials Project: {formula:GaGeRu2,spaceGroup:Fm-3m,id:mp-865895} |
| RD_006189163361_000 | computation | Reference Data From Materials Project: {formula:PrInCu2,spaceGroup:Fm-3m,id:mp-21148} |
| RD_006190279334_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Only specified "high-pressure" form. |
| RD_006197424722_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} |
| RD_006213157559_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P6_1,id:mp-759776} |
| RD_006221784916_000 | computation | AsBaNi in AFLOW crystal prototype A2BC2_mC10_12_i_a_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} |
| RD_006223335087_000 | computation | BaCuOY in AFLOW crystal prototype A2B3C7D_oP13_47_k_cj_aijl_f (1212C [YBa2Cu3O7-x]). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_006224225288_000 | computation | Reference Data From Materials Project: {formula:H6SN2,spaceGroup:P2_1/c,id:mp-604209} |
| RD_006249647749_000 | computation | Reference Data From Materials Project: {formula:BaTm2F8,spaceGroup:C2/m,id:mp-7693} |
| RD_006253665308_000 | computation | Reference Data From Materials Project: {formula:HgH10N2Cl4O,spaceGroup:Pbam,id:mp-780171} |
| RD_006257873260_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:P1,id:mp-764453} |
| RD_006264497588_000 | computation | CTi 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} |
| RD_006271422358_000 | computation | OW in AFLOW crystal prototype A3B_tP8_129_cd_c (metal-oxide; O3W1, ICSD #27961). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_006278636387_000 | computation | Reference Data From Materials Project: {formula:LiCdPO4,spaceGroup:Pcmn,id:mp-9018} |
| RD_006294611012_000 | computation | Reference Data From Materials Project: {formula:Na2V3O7,spaceGroup:P-3,id:mp-567133} |
| RD_006295013567_000 | computation | BRu in AFLOW crystal prototype A3B2_hP10_194_cf_f (metal-boride; B3Ru2, ICSD #23715). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_006300426868_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P6_3mc,id:mp-545974} |
| RD_006303625273_000 | computation | Reference Data From Materials Project: {formula:Sb7Mo3,spaceGroup:Im-3m,id:mp-1521} |
| RD_006305591556_000 | computation | OSi in AFLOW crystal prototype A2B_mP84_10_i4m3n10o_7o. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_006311978263_000 | computation | Reference Data From Materials Project: {formula:Lu2IrRh,spaceGroup:Fm-3m,id:mp-865623} |
| RD_006317221507_000 | computation | MoNNi in AFLOW crystal prototype A3BC2_cP24_213_d_a_c (Al2Mo3C). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_006320913020_000 | computation | BCCe in AFLOW crystal prototype A2BC_hR12_166_g_d_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': 2} |
| RD_006341341956_000 | computation | Reference Data From Materials Project: {formula:Sm3S4,spaceGroup:I-43d,id:mp-673636} |
| RD_006342624848_000 | computation | Reference Data From Materials Project: {formula:Sb16Te3,spaceGroup:R-3m,id:mp-640862} |
| RD_006349063173_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-849517} |
| RD_006349412386_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} |
| RD_006355413507_000 | computation | ORbTl in AFLOW crystal prototype AB5C3_oC72_63_2c_2f3g_2fg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_006356324017_000 | computation | Reference Data From Materials Project: {formula:ZrO2,spaceGroup:Pc2_1b,id:mp-556605} |
| RD_006360528946_000 | computation | Reference Data From Materials Project: {formula:Li2BSbO4,spaceGroup:P2_1/c,id:mp-770654} |
| RD_006363907226_000 | computation | Reference Data From Materials Project: {formula:Li6MnFe3(PO4)6,spaceGroup:P1,id:mp-771062} |
| RD_006370652804_000 | computation | GdIrSi in AFLOW crystal prototype ABC3_tI10_107_a_a_ab (metallic; Ba1Ni1Sn3, ICSD #58662). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_006374114533_000 | computation | Reference Data From Materials Project: {formula:Cr4OF11,spaceGroup:C2,id:mp-773764} |
| RD_006396173374_000 | computation | Reference Data From Materials Project: {formula:SINOF2,spaceGroup:P2_1/c,id:mp-561001} |
| RD_006405352074_000 | computation | Reference Data From Materials Project: {formula:ErU2S3O2,spaceGroup:I4/mmm,id:mp-552802} |
| RD_006416695327_000 | computation | Reference Data From Materials Project: {formula:Ba(SmTe2)2,spaceGroup:Pmnb,id:mp-17786} |
| RD_006422155613_000 | computation | CFeNOPb in AFLOW crystal prototype A5BC6DE_oP56_62_c2d_c_2c2d_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} |
| RD_006438706636_000 | computation | Reference Data From Materials Project: {formula:K6Cd4Sn3Se13,spaceGroup:R3m,id:mp-6296} |
| RD_006449930951_000 | computation | HOPb 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': 0} |
| RD_006453448619_000 | computation | Reference Data From Materials Project: {formula:K3ScSi2O7,spaceGroup:P6_3/mmc,id:mp-557577} |
| RD_006461019030_000 | computation | Reference Data From Materials Project: {formula:Li2MnOF3,spaceGroup:C2/m,id:mp-766805} |
| RD_006473464254_000 | computation | RuTe 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} |
| RD_006474855035_000 | computation | IO in AFLOW crystal prototype AB2_mP24_14_2e_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} |
| RD_006482465793_000 | computation | Reference Data From Materials Project: {formula:ScFeO3,spaceGroup:P6_3/mmc,id:mp-769970} |
| RD_006483899668_000 | computation | BaSZr in AFLOW crystal prototype AB3C_oP20_62_c_cd_a (CaTiO3 Pnma 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} |
| RD_006493166569_000 | computation | RuS 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} |
| RD_006507517002_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P-1,id:mp-769972} |
| RD_006510020989_000 | computation | GaPd in AFLOW crystal prototype A7B3_cI40_229_df_e (Ir3Ge7). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_006518853367_000 | computation | BNiSb in AFLOW crystal prototype A6B21C2_cF116_225_e_afh_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} |
| RD_006523257452_000 | computation | Reference Data From Materials Project: {formula:TlZnSClO4,spaceGroup:P2_1/c,id:mp-23146} |
| RD_006525163063_000 | computation | AgAlS in AFLOW crystal prototype ABC2_tI16_122_a_b_d (metal carbo-nitride; C1Mg1N2, ICSD #44110). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_006527490476_000 | computation | Reference Data From Materials Project: {formula:TiMn7(PO4)12,spaceGroup:P1,id:mp-778073} |
| RD_006538860986_000 | computation | BNiTa in AFLOW crystal prototype A6B21C2_cF116_225_e_afh_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} |
| RD_006569158945_000 | computation | Reference Data From Materials Project: {formula:V2Sb(PO4)3,spaceGroup:R-3c,id:mp-773573} |
| RD_006573401120_000 | computation | Reference Data From Materials Project: {formula:Zr7N2O11,spaceGroup:P1,id:mp-675751} |
| RD_006580211467_000 | computation | CuFeOSr in AFLOW crystal prototype A3B4C12D_cI40_204_b_c_g_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} |
| RD_006588079395_000 | computation | AsS 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} |
| RD_006590098783_000 | computation | KNO in AFLOW crystal prototype ABC3_hR5_160_a_a_b (gamma-Potassium Nitrate (KNO3)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_006591021156_000 | computation | SbTl in AFLOW crystal prototype A2B7_cI54_229_e_afh (L22). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_006595318097_000 | computation | Reference Data From Materials Project: {formula:U2Mn12P7,spaceGroup:P-6,id:mp-17988} |
| RD_006596442365_000 | computation | CePt 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} |
| RD_006596492577_000 | computation | LaOV in AFLOW crystal prototype AB4C_mP24_14_e_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': 2} |
| RD_006605364684_000 | computation | Reference Data From Materials Project: {formula:KMo2Cl7O2,spaceGroup:C2/c,id:mp-565509} |
| RD_006607183467_000 | computation | Reference Data From Materials Project: {formula:Rb2O,spaceGroup:R-3m,id:mp-753746} |
| RD_006607543938_000 | computation | CoLaOSe in AFLOW crystal prototype A2B2C3D2_tI18_139_c_e_ad_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} |
| RD_006617111351_000 | computation | Reference Data From Materials Project: {formula:Li(YSi)2,spaceGroup:P4/mbm,id:mp-7350} |
| RD_006619528518_000 | computation | AlSiY in AFLOW crystal prototype A3B2C2_mC14_12_ai_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': 0} |
| RD_006636892025_000 | computation | Reference Data From Materials Project: {formula:CaCu,spaceGroup:P2_1/m,id:mp-30471} |
| RD_006637471242_000 | computation | DyMoO in AFLOW crystal prototype A2BC6_mC72_15_2ef_f_6f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_006637997659_000 | computation | Reference Data From Materials Project: {formula:Si3Ru2,spaceGroup:P-4c2,id:mp-20191} |
| RD_006643237423_000 | computation | Reference Data From Materials Project: {formula:MgB2,spaceGroup:P6/mmm,id:mp-763} |
| RD_006645196646_000 | computation | AsCoO in AFLOW crystal prototype A2B7C12_oI84_74_ae_cg2h_3hij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_006677581950_000 | computation | CrO 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} |
| RD_006678776570_000 | computation | ReSiSm in AFLOW crystal prototype A3B5C2_tP40_128_dh_egh_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} |
| RD_006692886099_000 | computation | Reference Data From Materials Project: {formula:Nd3S3N,spaceGroup:Pmnb,id:mp-554001} |
| RD_006696127725_000 | computation | Reference Data From Materials Project: {formula:Te8Ir3,spaceGroup:P-1,id:mp-32682} |
| RD_006720169482_000 | computation | Reference Data From Materials Project: {formula:LiMn2F6,spaceGroup:P321,id:mp-767252} |
| RD_006738205503_000 | computation | Reference Data From Materials Project: {formula:Nd23Cd4Rh7,spaceGroup:P6_3mc,id:mp-567916} |
| RD_006739495157_000 | computation | AsS in AFLOW crystal prototype AB_mC32_15_2f_2ef. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_006747870650_000 | computation | Reference Data From Materials Project: {formula:TiGeRu2,spaceGroup:Fm-3m,id:mp-865640} |
| RD_006760054380_000 | computation | CdInS 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} |
| RD_006764455439_000 | computation | Reference Data From Materials Project: {formula:Na2O2,spaceGroup:P-62m,id:mp-2340} |
| 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} |
| 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} |
| 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} |
| 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} |
| 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} |
| 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} |
| 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} |
| 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} |
| 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} |
| 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} |
| 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_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} |
| 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} |
| 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} |
| RD_007024096205_000 | computation | Reference Data From Materials Project: {formula:VPbClO3,spaceGroup:Pmcn,id:mp-566304} |
| 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} |
| 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} |