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_264478143785_000 | computation | AlHfPt in AFLOW crystal prototype A2B6C_hP9_189_c_fg_b (metallic; Co1Ga2Zr6, ICSD #20876). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_264480417088_000 | computation | Reference Data From Materials Project: {formula:H4N2O3,spaceGroup:Pnma,id:mp-696659} |
| RD_264491919387_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_264495922014_000 | computation | Reference Data From Materials Project: {formula:LiVSi3O8,spaceGroup:P2_1/c,id:mp-767716} |
| RD_264498079357_000 | computation | NiS in AFLOW crystal prototype AB_hP4_186_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': 2} |
| RD_264501530585_000 | computation | OSi in AFLOW crystal prototype A2B_hP12_182_cg_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_264502572415_000 | computation | Reference Data From Materials Project: {formula:NaSnO,spaceGroup:P4/nmm,id:mp-777546} |
| RD_264506902020_000 | computation | Reference Data From Materials Project: {formula:Li2FeH12(SO7)2,spaceGroup:P2_1/c,id:mp-770572} |
| RD_264519435428_000 | computation | CoNb in AFLOW crystal prototype A6B7_hR13_166_h_a3c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_264522657381_000 | computation | OPbTi in AFLOW crystal prototype A3BC_tP5_99_ac_b_a (Tetragonal PZT [PbO3]). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_264533273680_000 | computation | C in AFLOW crystal prototype A_cP1_221_a (alpha-Po). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_264555201601_000 | computation | AlOZn in AFLOW crystal prototype A2B4C_cF56_227_c_e_b (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_264557423035_000 | computation | Reference Data From Materials Project: {formula:LiMn2F5,spaceGroup:Cmcm,id:mp-763331} |
| RD_264571260154_000 | computation | ORh in AFLOW crystal prototype A3B2_oP40_61_3c_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_264571528631_000 | computation | Reference Data From Materials Project: {formula:TbCl,spaceGroup:R-3m,id:mp-568342} |
| RD_264572603298_000 | computation | Reference Data From Materials Project: {formula:MgSiN2,spaceGroup:I-42d,id:mp-15701} |
| RD_264581168623_000 | computation | CuTi in AFLOW crystal prototype AB2_tI6_139_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_264582219162_000 | computation | HgPPb in AFLOW crystal prototype AB14C_oP64_62_c_4c5d_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_264588229622_000 | computation | Reference Data From Materials Project: {formula:NaLi2FePCO7,spaceGroup:P1,id:mp-773689} |
| RD_264588412976_000 | computation | CoPSe 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_264594902025_000 | computation | SbY 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_264606149712_000 | computation | Reference Data From Materials Project: {formula:Al12Mo,spaceGroup:Im3,id:mp-550} |
| RD_264609123851_000 | computation | Reference Data From Materials Project: {formula:AsCSCl2F9,spaceGroup:P2_1/c,id:mp-561244} |
| RD_264611556522_000 | computation | ReSi in AFLOW crystal prototype A4B7_mC44_8_8a_14a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_264618232310_000 | computation | Reference Data From Materials Project: {formula:CoGe,spaceGroup:C2/m,id:mp-21237} |
| RD_264622525708_000 | computation | Reference Data From Materials Project: {formula:Tl2TeMo2(PO7)2,spaceGroup:Pbna,id:mp-19677} |
| RD_264632486731_000 | computation | Reference Data From Materials Project: {formula:Cu2As2O7,spaceGroup:C2/m,id:mp-13128} |
| RD_264636990791_000 | computation | MgSc 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_264644830660_000 | computation | AsRu in AFLOW crystal prototype A2B_oP6_58_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_264645119865_000 | computation | BCrNb in AFLOW crystal prototype A2BC2_tP10_127_g_a_h (metallic; Al1Cu2Re2, ICSD #57706). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_264652256366_000 | computation | Reference Data From Materials Project: {formula:YbAcZn2,spaceGroup:Fm-3m,id:mp-865953} |
| RD_264658472407_000 | computation | InSb 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_264663591924_000 | computation | Reference Data From Materials Project: {formula:TbSe,spaceGroup:Fm-3m,id:mp-1561} |
| RD_264669253120_000 | computation | Reference Data From Materials Project: {formula:LiMgSbPd,spaceGroup:F-43m,id:mp-10179} |
| RD_264671897403_000 | computation | AlP 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_264672282407_000 | computation | Reference Data From Materials Project: {formula:V2GaO5,spaceGroup:P-1,id:mp-763458} |
| RD_264691128088_000 | computation | Reference Data From Materials Project: {formula:CdO2,spaceGroup:Pa3,id:mp-2310} |
| RD_264692704984_000 | computation | Bi in AFLOW crystal prototype A_tI8_140_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_264695933181_000 | computation | Reference Data From Materials Project: {formula:Tm2RuOs,spaceGroup:Fm-3m,id:mp-865383} |
| RD_264699512383_000 | computation | Reference Data From Materials Project: {formula:SmRhC2,spaceGroup:C2mm,id:mp-8758} |
| RD_264703556233_000 | computation | Reference Data From Materials Project: {formula:CaHg,spaceGroup:Pm-3m,id:mp-11286} |
| RD_264717845547_000 | computation | Reference Data From Materials Project: {formula:CeInCu2,spaceGroup:Fm-3m,id:mp-19834} |
| RD_264732941599_000 | computation | CYb in AFLOW crystal prototype A6B_hP14_194_i_c (metal-carbide; C6Yb1, ICSD #601565). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_264733425364_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:P2_1/c,id:mp-762772} |
| RD_264743120159_000 | computation | Reference Data From Materials Project: {formula:PH8C2NO4,spaceGroup:I-4,id:mp-708955} |
| RD_264749417430_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:C2,id:mp-849501} |
| RD_264752119010_000 | computation | Reference Data From Materials Project: {formula:Fe4O3F5,spaceGroup:Cmcm,id:mp-763053} |
| RD_264755946012_000 | computation | AsKOTi 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_264757165290_000 | computation | Reference Data From Materials Project: {formula:LiVPO4,spaceGroup:P31c,id:mp-761334} |
| RD_264764484973_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5Nb3O16,spaceGroup:P1,id:mp-773388} |
| RD_264769486879_000 | computation | Reference Data From Materials Project: {formula:LiCa2Cd,spaceGroup:Fm-3m,id:mp-867803} |
| RD_264770689433_000 | computation | Reference Data From Materials Project: {formula:Li12VNi3P4(CO7)4,spaceGroup:Pm,id:mp-767733} |
| RD_264785901262_000 | computation | BaCdGeS in AFLOW crystal prototype ABCD4_oF224_43_2ab_2b_2b_8b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_264786446210_000 | computation | InSeTl 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_264789565148_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2O8,spaceGroup:Pbnm,id:mp-578869} |
| RD_264803521026_000 | computation | BrMoOPr in AFLOW crystal prototype ABC4D_aP28_2_2i_2i_8i_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_264815866626_000 | computation | FOPSn in AFLOW crystal prototype AB3CD_mP24_14_e_3e_e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_264822220041_000 | computation | BaNbO in AFLOW crystal prototype AB2C6_mP18_14_a_e_3e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_264822900782_000 | computation | CoFeO 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_264823101040_000 | computation | MnNaO in AFLOW crystal prototype ABC2_mC8_12_a_c_i (metal-oxide; Mn1Na1O2, ICSD #16270). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_264823496657_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(BO3)2,spaceGroup:P2_1/c,id:mp-773213} |
| RD_264833833483_000 | computation | Reference Data From Materials Project: {formula:Na7SnS3(O4F)3,spaceGroup:P6_3mc,id:mp-554294} |
| RD_264844420907_000 | computation | Reference Data From Materials Project: {formula:LuNi5Sn,spaceGroup:Pnma,id:mp-865201} |
| RD_264851027752_000 | computation | CN in AFLOW crystal prototype A3B4_hR7_160_b_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_264865385622_000 | computation | BeTb in AFLOW crystal prototype A13B_cF112_226_bi_a (NaZn13). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_264872725069_000 | computation | Reference Data From Materials Project: {formula:NaMnSe2,spaceGroup:P3m1,id:mp-10232} |
| RD_264874609662_000 | computation | NaOTeV 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_264879892754_000 | computation | Reference Data From Materials Project: {formula:Y5Pb4,spaceGroup:Pnam,id:mp-672188} |
| RD_264882685660_000 | computation | Reference Data From Materials Project: {formula:La8Cu7O19,spaceGroup:P-1,id:mp-680389} |
| RD_264897382558_000 | computation | CCoCsLiN in AFLOW crystal prototype A6BC2DE6_cF64_225_e_a_c_b_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_264912253324_000 | computation | CrF in AFLOW crystal prototype AB3_hR8_167_b_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_264912580971_000 | computation | BaOV in AFLOW crystal prototype AB9C4_mP28_13_e_f4g_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_264925192335_000 | computation | Reference Data From Materials Project: {formula:TlPb2Cl5,spaceGroup:P2_1/c,id:mp-27283} |
| RD_264925435348_000 | computation | Reference Data From Materials Project: {formula:ZnWO4,spaceGroup:P2/c,id:mp-18918} |
| RD_264956072037_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P2_1/c,id:mp-770162} |
| RD_264971620538_000 | computation | ZnZr 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_264982434112_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_309161971932_000 and ClusterEnergyAndForces_4atom_Si__TE_309161971932_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_264995600264_000 | computation | GePrRh in AFLOW crystal prototype A2BC2_tI10_139_e_a_d (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_264999189232_000 | computation | Reference Data From Materials Project: {formula:SmYO3,spaceGroup:Pbn2_1,id:mp-755685} |
| RD_265000066629_000 | computation | MoOZr in AFLOW crystal prototype A2B8C_mC44_15_f_4f_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_265000493919_000 | computation | Reference Data From Materials Project: {formula:Ba2LaCu3O7,spaceGroup:Pmmm,id:mp-622210} |
| RD_265005997062_000 | computation | CFNSSn in AFLOW crystal prototype ABCDE_oP20_62_c_c_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_265008715159_000 | computation | CoErSi 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_265010492050_000 | computation | Reference Data From Materials Project: {formula:SbAsO5,spaceGroup:P2_12_12_1,id:mp-14368} |
| RD_265031213062_000 | computation | CuOSrTe in AFLOW crystal prototype AB6C2D_tI20_87_a_eh_d_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_265042154231_000 | computation | DyIrSi in AFLOW crystal prototype AB2C2_tP10_129_c_ac_bc (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_265044779432_000 | computation | AlCoLa in AFLOW crystal prototype A4BC_oP12_51_afj_e_e (metallic; Al4Co1La1, ICSD #9986). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_265052132095_000 | computation | Reference Data From Materials Project: {formula:PH2NO4,spaceGroup:I-42d,id:mp-696744} |
| RD_265057283891_000 | computation | AsPu 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_265067917119_000 | computation | KPtS in AFLOW crystal prototype A2BC2_oI10_71_e_c_g (metal-oxide; K2O2Pd1, ICSD #6158). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_265077563471_000 | computation | Reference Data From Materials Project: {formula:Li6AlCrO6,spaceGroup:P-31c,id:mp-770562} |
| RD_265081655245_000 | computation | Reference Data From Materials Project: {formula:Tl6SBr4,spaceGroup:P4/mnc,id:mp-28518} |
| RD_265099372383_000 | computation | CuMg 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_265100193209_000 | computation | Reference Data From Materials Project: {formula:NbSeBr3,spaceGroup:P2/c,id:mp-23498} |
| RD_265107808459_000 | computation | NSc 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_265107819877_000 | computation | CoGaTa 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_265108191325_000 | computation | Reference Data From Materials Project: {formula:Ce(HO)3,spaceGroup:P6_3/m,id:mp-625915} |
| RD_265109346817_000 | computation | FInK in AFLOW crystal prototype A14B3C5_tP44_128_ehi_ac_bg (Chiolite (Na5Al3F14)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_265114655333_000 | computation | AuBiCa 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_265117618645_000 | computation | CoO 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_265122894517_000 | computation | Reference Data From Materials Project: {formula:Rb4In2S5,spaceGroup:P-1,id:mp-27670} |
| RD_265124243927_000 | computation | CdCoLa in AFLOW crystal prototype ABC4_cF96_216_e_e_efg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_265126649633_000 | computation | Reference Data From Materials Project: {formula:Tb4BBr6,spaceGroup:C2/c,id:mp-29847} |
| RD_265146895846_000 | computation | SbTe in AFLOW crystal prototype A2B3_hR5_166_c_ac (Bi2Te3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_265148340640_000 | computation | Reference Data From Materials Project: {formula:HfOs,spaceGroup:Pm-3m,id:mp-11452} |
| RD_265154240048_000 | computation | Reference Data From Materials Project: {formula:LiNb10O18,spaceGroup:P2_1/c,id:mp-772085} |
| RD_265161427093_000 | computation | CuOSe in AFLOW crystal prototype AB4C_oC24_63_a_fg_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_265165193990_000 | computation | AlLi 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': 0} |
| RD_265174223192_000 | computation | PdTb 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_265178667556_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:P4_2/n,id:mp-776778} |
| RD_265189023559_000 | computation | Reference Data From Materials Project: {formula:Na2GaPCO7,spaceGroup:P2_1/m,id:mp-768120} |
| RD_265190056942_000 | computation | MoO in AFLOW crystal prototype AB2_mP12_14_e_2e (O2W binary oxide (R. Friedrich), ICSD #8217). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_265193883504_000 | computation | InRhSr in AFLOW crystal prototype A3B2C2_mC14_12_ai_i_i (metallic; In3Rh2Sr2, ICSD #410985). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_265195005228_000 | computation | Reference Data From Materials Project: {formula:Ta2Bi4Br7O2,spaceGroup:P4/mnc,id:mp-554564} |
| RD_265205229809_000 | computation | LiMnO 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_265205618582_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_125982280879_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_125982280879_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_265212566455_000 | computation | Reference Data From Materials Project: {formula:Ca2AlH10BrO8,spaceGroup:P-1,id:mp-695316} |
| RD_265213354662_000 | computation | MnOY in AFLOW crystal prototype A2B7C2_cF88_227_d_af_c (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_265231569223_000 | computation | CuInY 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_265233231818_000 | computation | NTa 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_265240603158_000 | computation | Reference Data From Materials Project: {formula:Ca2V3Co2AgO12,spaceGroup:I4_1/acd,id:mp-743702} |
| RD_265245838506_000 | computation | Reference Data From Materials Project: {formula:SrMoAsH3O8,spaceGroup:C2/c,id:mp-735578} |
| RD_265250956450_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4CuO8,spaceGroup:C2/m,id:mp-769814} |
| RD_265254328196_000 | computation | Reference Data From Materials Project: {formula:LiMo2PO8,spaceGroup:P2_1,id:mp-704183} |
| RD_265258249067_000 | computation | CoKS in AFLOW crystal prototype AB2C2_oI20_72_a_j_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_265258455826_000 | computation | Reference Data From Materials Project: {formula:SrAlGa,spaceGroup:F-43m,id:mp-961672} |
| RD_265258815953_000 | computation | AlHO in AFLOW crystal prototype ABC2_oP16_59_e_e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_265266748836_000 | computation | Reference Data From Materials Project: {formula:BeCo2Si,spaceGroup:Fm-3m,id:mp-865901} |
| RD_265271972170_000 | computation | Reference Data From Materials Project: {formula:CuW3Br7,spaceGroup:Pn3,id:mp-23370} |
| RD_265282962411_000 | computation | Reference Data From Materials Project: {formula:Ni4N,spaceGroup:Pm-3m,id:mp-20839} |
| RD_265295826502_000 | computation | Reference Data From Materials Project: {formula:Mn2VO4,spaceGroup:R3m,id:mp-763551} |
| RD_265306921671_000 | computation | NTi 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_265311091134_000 | computation | Reference Data From Materials Project: {formula:LiLuO2,spaceGroup:I4_1/amd,id:mp-754605} |
| RD_265326804622_000 | computation | AuSbYb in AFLOW crystal prototype ABC_hP6_186_b_b_a (metallic; Au1Pr1Sn1, ICSD #54997). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_265335616564_000 | computation | B in AFLOW crystal prototype A_tP50_134_a2m2n (T-50 Boron). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_265341429237_000 | computation | Reference Data From Materials Project: {formula:Tb3Ga5O12,spaceGroup:Ia-3d,id:mp-5965} |
| RD_265346220403_000 | computation | FeOTi in AFLOW crystal prototype A2B5C_mC64_12_4i_10i_2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_265359715054_000 | computation | MgNdSn in AFLOW crystal prototype ABC_tI12_139_c_e_e (metallic; Mg1Pr1Sn1, ICSD #182479). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_265364497607_000 | computation | PV in AFLOW crystal prototype AB2_oP12_62_c_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_265387596236_000 | computation | Reference Data From Materials Project: {formula:Rb2FeH2Cl5O,spaceGroup:Pnma,id:mp-735545} |
| RD_265394185506_000 | computation | BaFNaZr in AFLOW crystal prototype AB7CD_oP40_62_c_c3d_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_265396877407_000 | computation | Reference Data From Materials Project: {formula:TaIr3,spaceGroup:Pm-3m,id:mp-265} |
| RD_265399182670_000 | computation | BaFH in AFLOW crystal prototype AB8C6_hP60_190_f_ag2hi_ghi. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_265417606942_000 | computation | AlFK in AFLOW crystal prototype AB4C_mP24_11_ab_2e3f_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_265419485845_000 | computation | BaLaOPt in AFLOW crystal prototype AB2C5D_tP18_127_b_g_ak_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_265435781870_000 | computation | Reference Data From Materials Project: {formula:Li2NbOF5,spaceGroup:Cm,id:mp-755505} |
| RD_265439668746_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P1,id:mp-850952} |
| RD_265446948466_000 | computation | Reference Data From Materials Project: {formula:SnMo5O8,spaceGroup:P2_1/c,id:mp-19524} |
| RD_265450848297_000 | computation | Reference Data From Materials Project: {formula:Cu7Te4,spaceGroup:P3m1,id:mp-624307} |
| RD_265457051755_000 | computation | BOU in AFLOW crystal prototype A2B6C_mC36_15_f_3f_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_265458660030_000 | computation | Reference Data From Materials Project: {formula:BaN3Cl,spaceGroup:P2_1/m,id:mp-569812} |
| RD_265467465270_000 | computation | CdTe 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_265468295575_000 | computation | HgO in AFLOW crystal prototype AB_oP8_62_c_c (binary oxide (R. Friedrich), ICSD #14124). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_265482398269_000 | computation | HNS in AFLOW crystal prototype A8B2C5_mP60_14_8e_2e_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': 0} |
| RD_265514016504_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764512} |
| RD_265516524941_000 | computation | Reference Data From Materials Project: {formula:Mo4H8N2O13,spaceGroup:P-1,id:mp-744579} |
| RD_265517671045_000 | computation | OPSi in AFLOW crystal prototype A25B6C5_hR36_148_a4f_f_b2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_265535686437_000 | computation | Reference Data From Materials Project: {formula:BiTePd,spaceGroup:P2_13,id:mp-29011} |
| RD_265546134920_000 | computation | Reference Data From Materials Project: {formula:Li4Co13O28,spaceGroup:P1,id:mp-763412} |
| RD_265554456667_000 | computation | CrNSn in AFLOW crystal prototype A3BC_cP5_221_c_b_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_265554550451_000 | computation | Reference Data From Materials Project: {formula:Li17Cr2O12,spaceGroup:P1,id:mp-849673} |
| RD_265555366474_000 | computation | Reference Data From Materials Project: {formula:Li2Co(PO3)4,spaceGroup:C2/c,id:mp-31612} |
| RD_265567142653_000 | computation | Reference Data From Materials Project: {formula:In2Te5,spaceGroup:Cc,id:mp-582549} |
| RD_265576096882_000 | computation | Reference Data From Materials Project: {formula:BaLa2O4,spaceGroup:Cmcm,id:mp-752726} |
| RD_265578944953_000 | computation | Reference Data From Materials Project: {formula:Yb2Ti2O7,spaceGroup:Fd-3m,id:mp-22431} |
| RD_265580506534_000 | computation | Reference Data From Materials Project: {formula:ThPt3,spaceGroup:P6_3/mmc,id:mp-865400} |
| RD_265587989979_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2P2(CO7)2,spaceGroup:P2_1,id:mp-770153} |
| RD_265603996132_000 | computation | Reference Data From Materials Project: {formula:SrSnAu,spaceGroup:Pmcn,id:mp-31281} |
| RD_265619162348_000 | computation | Reference Data From Materials Project: {formula:LaSiIr,spaceGroup:P2_13,id:mp-3555} |
| RD_265624675947_000 | computation | ClHO in AFLOW crystal prototype AB3C5_oP36_62_c_cd_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': 0} |
| RD_265627811108_000 | computation | Reference Data From Materials Project: {formula:Rb2CaV2O7,spaceGroup:P2_1/c,id:mp-565589} |
| RD_265631724632_000 | computation | MnOY in AFLOW crystal prototype AB3C_hP30_185_c_ab2c_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_265647199270_000 | computation | Reference Data From Materials Project: {formula:Li2Pt,spaceGroup:P6/mmm,id:mp-2170} |
| RD_265650519413_000 | computation | Reference Data From Materials Project: {formula:PrAl2,spaceGroup:Fd-3m,id:mp-1189} |
| RD_265651191180_000 | computation | PbSSi in AFLOW crystal prototype A2B4C_aP28_2_4i_8i_2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_265654484066_000 | computation | CClHHgN in AFLOW crystal prototype A2B2C4DE4_aP13_1_2a_2a_4a_a_4a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_265658471198_000 | computation | KOPSn in AFLOW crystal prototype A2B7C2D_mP48_14_2e_7e_2e_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_265659576074_000 | computation | MgOTi in AFLOW crystal prototype AB3C_hR10_148_c_f_c (Ilmenite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_265665128030_000 | computation | NbSi in AFLOW crystal prototype AB2_hP9_180_c_i (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_265676665730_000 | computation | AlCuYb in AFLOW crystal prototype A2BC_hR12_166_h_ac_bc (metallic; Al2Cu1Yb1, ICSD #604213). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_265680574644_000 | computation | MnOTe in AFLOW crystal prototype A3B6C_hR20_148_f_2f_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_265698748968_000 | computation | COPbS in AFLOW crystal prototype AB6C2D2_oP44_62_c_2c2d_d_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_265719289089_000 | computation | Reference Data From Materials Project: {formula:V3Co,spaceGroup:Pm-3n,id:mp-1585} |
| RD_265726396731_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_265733692506_000 | computation | Reference Data From Materials Project: {formula:TmCdPd2,spaceGroup:Fm-3m,id:mp-865982} |
| RD_265739265788_000 | computation | Reference Data From Materials Project: {formula:Ba2VO4,spaceGroup:P2_1/c,id:mp-19096} |
| RD_265754235508_000 | computation | Reference Data From Materials Project: {formula:KSbF4,spaceGroup:Pnmm,id:mp-5079} |
| RD_265765133760_000 | computation | Reference Data From Materials Project: {formula:Li2MnP2O7,spaceGroup:P1,id:mp-776645} |
| RD_265783952743_000 | computation | Reference Data From Materials Project: {formula:EuTiClO3,spaceGroup:C2/m,id:mp-555860} |
| RD_265792977116_000 | computation | Reference Data From Materials Project: {formula:PrO,spaceGroup:Fm-3m,id:mp-11344} |
| RD_265794014102_000 | computation | Reference Data From Materials Project: {formula:Na6Ca3MnC6(O9F)2,spaceGroup:P1,id:mp-767841} |
| RD_265796866191_000 | computation | Reference Data From Materials Project: {formula:H3Os4C12ClO12,spaceGroup:P2_1/c,id:mp-707931} |
| RD_265809006474_000 | computation | BN in AFLOW crystal prototype AB_hP4_194_c_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_265813001328_000 | computation | CuPU in AFLOW crystal prototype AB2C_tI16_139_d_ce_e (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_265814321331_000 | computation | Reference Data From Materials Project: {formula:V3(O2F)2,spaceGroup:P2_1/c,id:mp-764046} |
| RD_265815612306_000 | computation | Reference Data From Materials Project: {formula:LiNdSn,spaceGroup:F-43m,id:mp-12719} |
| RD_265827191110_000 | computation | InNi in AFLOW crystal prototype AB_hP6_191_ad_f (CoSn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_265828602267_000 | computation | AlLaO in AFLOW crystal prototype ABC3_cP5_221_b_a_c (Cubic Perovskite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_265830761042_000 | computation | PRe in AFLOW crystal prototype A4B3_mC14_12_2i_ai. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_265847577254_000 | computation | FMn 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_265848597349_000 | computation | CuGaOSe in AFLOW crystal prototype AB2C10D3_oP64_53_g_gh_4h3i_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_265855608010_000 | computation | BCClO in AFLOW crystal prototype A4BC6D_hR12_160_ab_a_2b_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_265860184621_000 | computation | ErSSc in AFLOW crystal prototype AB3C_oP20_62_c_cd_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_265864527053_000 | computation | Ac 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': 0} |
| RD_265867140687_000 | computation | LaOZr in AFLOW crystal prototype A2B7C2_cF88_227_d_af_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_265873023965_000 | computation | Reference Data From Materials Project: {formula:Mn3(PO4)2,spaceGroup:P2_1/c,id:mp-771843} |
| RD_265881213187_000 | computation | Reference Data From Materials Project: {formula:Li7MgNi7O16,spaceGroup:C2,id:mp-769526} |
| RD_265881796505_000 | computation | LaSi in AFLOW crystal prototype AB_oP8_62_c_c (metal-boride; B1Ti1, ICSD #24701). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_265882478403_000 | computation | Reference Data From Materials Project: {formula:NdBPt2,spaceGroup:P6_222,id:mp-569341} |
| RD_265902387294_000 | computation | Reference Data From Materials Project: {formula:Pu5Ir3,spaceGroup:I4/mcm,id:mp-2848} |
| RD_265907558228_000 | computation | InY 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_265911797126_000 | computation | Reference Data From Materials Project: {formula:CrSO4,spaceGroup:Cmcm,id:mp-771067} |
| RD_265914301474_000 | computation | Reference Data From Materials Project: {formula:Rb3NiF7,spaceGroup:P4/mbm,id:mp-650727} |
| RD_265925475924_000 | computation | Reference Data From Materials Project: {formula:Co4Si(CO)14,spaceGroup:C2/c,id:mp-651279} |
| RD_265936635711_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Pc2_1n,id:mp-767850} |
| RD_265953805093_000 | computation | OPr 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_265954158730_000 | computation | Reference Data From Materials Project: {formula:Te4W(OF4)5,spaceGroup:P-1,id:mp-566310} |
| RD_265954770732_000 | computation | BYb 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_265974192397_000 | computation | Reference Data From Materials Project: {formula:AsH18N3O7,spaceGroup:P2_1/c,id:mp-720294} |
| RD_265983682901_000 | computation | SSn 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_265984320510_000 | computation | Reference Data From Materials Project: {formula:CaAl12Si4O27,spaceGroup:P-3,id:mp-560993} |
| RD_265993790809_000 | computation | Reference Data From Materials Project: {formula:Tb(AlSi)2,spaceGroup:P-3m1,id:mp-10436} |
| RD_266024024365_000 | computation | Reference Data From Materials Project: {formula:HfCrO3,spaceGroup:Pbnm,id:mp-769680} |
| RD_266027069567_000 | computation | Reference Data From Materials Project: {formula:Sr5(InBi3)2,spaceGroup:Pmcb,id:mp-640825} |
| RD_266037394550_000 | computation | Reference Data From Materials Project: {formula:K2Na4Co2O5,spaceGroup:P4_2/mnm,id:mp-504963} |
| RD_266045655371_000 | computation | IrY in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_266064725239_000 | computation | AlFeV 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_266076593712_000 | computation | Reference Data From Materials Project: {formula:CuSeO3,spaceGroup:P2_1/c,id:mp-554440} |
| RD_266077547919_000 | computation | Reference Data From Materials Project: {formula:K2LiNbO4,spaceGroup:P2_1/c,id:mp-759900} |
| RD_266085607928_000 | computation | CaMnOSi 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_266098613756_000 | computation | AlCaOSi in AFLOW crystal prototype A2B3C12D3_cI160_230_a_c_h_d (Garnet). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_266102055446_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)3,spaceGroup:P2_12_12_1,id:mp-758086} |
| RD_266113438860_000 | computation | Reference Data From Materials Project: {formula:Ti7O13,spaceGroup:P-1,id:mp-556724} |
| RD_266115613661_000 | computation | Reference Data From Materials Project: {formula:CuRhO2,spaceGroup:R-3m,id:mp-14116} |
| RD_266125232544_000 | computation | Reference Data From Materials Project: {formula:Na3AsH18Se4O9,spaceGroup:P2_13,id:mp-23961} |
| RD_266142603873_000 | computation | Reference Data From Materials Project: {formula:BaNaAlF6,spaceGroup:Pc2_1n,id:mp-15515} |
| RD_266161031758_000 | computation | Reference Data From Materials Project: {formula:Mg2Ta3N5,spaceGroup:C2/c,id:mp-37550} |
| RD_266161593778_000 | computation | CDyNi in AFLOW crystal prototype A2BC_oC8_38_d_b_a (C2CeNi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_266162979280_000 | computation | LiMnOV in AFLOW crystal prototype ABC4D_oC28_63_c_a_fg_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_266164205677_000 | computation | NTl 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_266171486621_000 | computation | BiPd in AFLOW crystal prototype A2B_tI6_139_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_266215837646_000 | computation | Reference Data From Materials Project: {formula:Ca5Al12Si12(AgO24)2,spaceGroup:P1,id:mp-677550} |
| RD_266223368406_000 | computation | Reference Data From Materials Project: {formula:CaPd2,spaceGroup:Fd-3m,id:mp-833} |
| RD_266225300845_000 | computation | AlOP in AFLOW crystal prototype AB4C_aP36_2_3i_12i_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_266236143556_000 | computation | Reference Data From Materials Project: {formula:YbGaPd2,spaceGroup:Fm-3m,id:mp-865756} |
| RD_266242014680_000 | computation | OSZn in AFLOW crystal prototype A9B2C3_mP28_11_5e2f_2e_a2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_266246066139_000 | computation | Reference Data From Materials Project: {formula:HgH12(ClO7)2,spaceGroup:P-3m1,id:mp-634466} |
| RD_266251063784_000 | computation | AgBaGe in AFLOW crystal prototype A3B4C20_cP54_223_c_ad_ik. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_266252797223_000 | computation | Reference Data From Materials Project: {formula:LiMnP2HO7,spaceGroup:P-1,id:mp-780584} |
| RD_266252952816_000 | computation | Reference Data From Materials Project: {formula:MgH2(SeO3)2,spaceGroup:P2_1/c,id:mp-697236} |
| RD_266257651085_000 | computation | Reference Data From Materials Project: {formula:ZnAs,spaceGroup:Pbca,id:mp-7372} |
| RD_266270329742_000 | computation | Reference Data From Materials Project: {formula:Er2SO2,spaceGroup:P-3m1,id:mp-12671} |
| RD_266271853793_000 | computation | Reference Data From Materials Project: {formula:Na2ZnH4(SeO5)2,spaceGroup:P-1,id:mp-643776} |
| RD_266277249468_000 | computation | Reference Data From Materials Project: {formula:Cu19Se11,spaceGroup:P1,id:mp-684970} |
| RD_266277981025_000 | computation | Reference Data From Materials Project: {formula:TmSnRu2,spaceGroup:Fm-3m,id:mp-865249} |
| RD_266296794363_000 | computation | Reference Data From Materials Project: {formula:SnTe,spaceGroup:Pm-3m,id:mp-1481} |
| RD_266301288995_000 | computation | NiSbTe in AFLOW crystal prototype A2BC2_hP10_194_e_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_266305174796_000 | computation | AlCu 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_266306813326_000 | computation | CoORb in AFLOW crystal prototype A2B3C2_oP28_62_2c_cd_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_266308723493_000 | computation | Reference Data From Materials Project: {formula:LiV3(OF3)2,spaceGroup:P-3m1,id:mp-766156} |
| RD_266310112985_000 | computation | Reference Data From Materials Project: {formula:Bi9AuBr9,spaceGroup:P2_1/c,id:mp-684015} |
| RD_266328854246_000 | computation | Reference Data From Materials Project: {formula:Hf2P,spaceGroup:Pmnn,id:mp-504659} |
| RD_266347637072_000 | computation | Reference Data From Materials Project: {formula:Cu8Ge5C4(S2N)8,spaceGroup:P4_2/mmc,id:mp-608239} |
| RD_266349187554_000 | computation | BrRb 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_266350744295_000 | computation | Reference Data From Materials Project: {formula:K2Li14Zr3O14,spaceGroup:Immm,id:mp-17208} |
| RD_266360503062_000 | computation | NiSiZn in AFLOW crystal prototype A2BC3_cF96_227_e_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_266364117315_000 | computation | Reference Data From Materials Project: {formula:CdH9C2(N2O5)2,spaceGroup:P2_12_12_1,id:mp-698468} |
| RD_266368477777_000 | computation | CCr in AFLOW crystal prototype A6B23_cF116_225_e_acfh (Cr23C6). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_266378545437_000 | computation | IInSn in AFLOW crystal prototype A5BC2_tI32_140_cl_a_h (metallic; Bi1Er5Pt2, ICSD #107217). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_266379884354_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764469} |
| RD_266380404599_000 | computation | FU in AFLOW crystal prototype A6B_oP28_62_2c2d_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_266381785779_000 | computation | Reference Data From Materials Project: {formula:Fe5SiO8,spaceGroup:P2_1/c,id:mp-705744} |
| RD_266389523856_000 | computation | AsIn 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_266393728194_000 | computation | BaO in AFLOW crystal prototype AB2_tI6_139_a_e (BaO2 binary oxide (R. Friedrich), ICSD #24248). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_266395408044_000 | computation | BiMnTi in AFLOW crystal prototype A2BC4_tI28_140_h_a_k (metallic; Bi2Mn1Ti4, ICSD #150145). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_266399411032_000 | computation | Reference Data From Materials Project: {formula:UOs2,spaceGroup:Fd-3m,id:mp-1085} |
| RD_266410027232_000 | computation | Reference Data From Materials Project: {formula:BiBTe,spaceGroup:F-43m,id:mp-631511} |
| RD_266414380732_000 | computation | Reference Data From Materials Project: {formula:Li2Ti2MnCr2(PO4)6,spaceGroup:P1,id:mp-743387} |
| RD_266418914332_000 | computation | Reference Data From Materials Project: {formula:DyAl,spaceGroup:Pm-3m,id:mp-11843} |
| RD_266424084810_000 | computation | Reference Data From Materials Project: {formula:Ca10Si3S3(ClO12)2,spaceGroup:Pm,id:mp-42163} |
| RD_266424891480_000 | computation | Reference Data From Materials Project: {formula:Ba2Ca2Tl2Cu3O10,spaceGroup:P1,id:mp-653154} |
| RD_266427435105_000 | computation | Reference Data From Materials Project: {formula:Ba5Hf4S13,spaceGroup:I4/mmm,id:mp-557032} |
| RD_266455496774_000 | computation | Reference Data From Materials Project: {formula:P2Pd15,spaceGroup:R-3,id:mp-27533} |
| RD_266457550224_000 | computation | Reference Data From Materials Project: {formula:Ba2CaY(Co4O7)2,spaceGroup:P3m1,id:mp-698728} |
| RD_266459812316_000 | computation | Reference Data From Materials Project: {formula:LuZnPd2,spaceGroup:Fm-3m,id:mp-865563} |
| RD_266461334624_000 | computation | Reference Data From Materials Project: {formula:Hf5ZnSb3,spaceGroup:P6_3/mcm,id:mp-9952} |
| RD_266507000902_000 | computation | Reference Data From Materials Project: {formula:Fe2CoO6,spaceGroup:P4_2/mnm,id:mp-765888} |
| RD_266517674778_000 | computation | Reference Data From Materials Project: {formula:IrF3,spaceGroup:R-3c,id:mp-2437} |
| RD_266522493537_000 | computation | Reference Data From Materials Project: {formula:CeHg,spaceGroup:Pm-3m,id:mp-702} |
| RD_266524678341_000 | computation | Reference Data From Materials Project: {formula:Sr6(RhO3)5,spaceGroup:R32,id:mp-561047} |
| RD_266541306520_000 | computation | Reference Data From Materials Project: {formula:CaSn2S5,spaceGroup:Fd-3m,id:mp-866847} |
| RD_266549886444_000 | computation | Reference Data From Materials Project: {formula:LiV(OF)2,spaceGroup:P2/c,id:mp-764229} |
| RD_266557657277_000 | computation | CrO 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_266563944543_000 | computation | Reference Data From Materials Project: {formula:TiO,spaceGroup:P-1,id:mp-673667} |
| RD_266566551360_000 | computation | ClPU in AFLOW crystal prototype A10BC_aP24_2_10i_i_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_266578474410_000 | computation | Reference Data From Materials Project: {formula:Tm2Ti2O7,spaceGroup:Fd-3m,id:mp-38418} |
| RD_266593567572_000 | computation | Reference Data From Materials Project: {formula:K3NO4,spaceGroup:Pcmn,id:mp-28202} |
| RD_266601510543_000 | computation | Reference Data From Materials Project: {formula:K3SnIrCl8,spaceGroup:P2_1nm,id:mp-568970} |
| RD_266606184196_000 | computation | Reference Data From Materials Project: {formula:Ta11(FeSe4)2,spaceGroup:Pmnn,id:mp-21656} |
| RD_266624778638_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Pna2_1,id:mp-763635} |
| RD_266626475907_000 | computation | AlMgOSi in AFLOW crystal prototype A2B3C12D3_cI160_230_a_c_h_d (Garnet). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_266631401161_000 | computation | Reference Data From Materials Project: {formula:Li4Ti5Cr3O16,spaceGroup:Cm,id:mp-777464} |
| RD_266649035142_000 | computation | Reference Data From Materials Project: {formula:La2O3,spaceGroup:C2/m,id:mp-557691} |
| RD_266666291325_000 | computation | Reference Data From Materials Project: {formula:Mn2SnC9ClO9,spaceGroup:P2_1/c,id:mp-699647} |
| RD_266671585634_000 | computation | Reference Data From Materials Project: {formula:Ba7Pb17O24,spaceGroup:Pm,id:mp-758059} |
| RD_266672135142_000 | computation | Reference Data From Materials Project: {formula:PuRu2,spaceGroup:Fd-3m,id:mp-11556} |
| RD_266672866548_000 | computation | Reference Data From Materials Project: {formula:Li14V9(P2O7)8,spaceGroup:P-1,id:mp-765044} |
| RD_266739255580_000 | computation | Reference Data From Materials Project: {formula:Zr3In,spaceGroup:Pm-3m,id:mp-20695} |
| RD_266763836766_000 | computation | ClHgS in AFLOW crystal prototype A2B3C2_cI28_199_a_b_a (metal-oxide; K2O3Pb2, ICSD #1412). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_266764168220_000 | computation | Reference Data From Materials Project: {formula:Li(CuO2)2,spaceGroup:Fd-3m,id:mp-25385} |
| RD_266764440574_000 | computation | CoOSr in AFLOW crystal prototype AB4C2_tI14_139_a_ce_e (metal-oxide; Ba2O4Pb1, ICSD #27113). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_266767651859_000 | computation | Reference Data From Materials Project: {formula:Li3NbS4,spaceGroup:Pnma,id:mp-769048} |
| RD_266772271527_000 | computation | Reference Data From Materials Project: {formula:La4As3,spaceGroup:I-43d,id:mp-568959} |
| RD_266777175059_000 | computation | Reference Data From Materials Project: {formula:La3Ti3CrO12,spaceGroup:P1,id:mp-769844} |
| RD_266791288479_000 | computation | Er 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_266791989180_000 | computation | Reference Data From Materials Project: {formula:Sr4Fe4O11,spaceGroup:Cmmm,id:mp-24955} |
| RD_266792624122_000 | computation | Reference Data From Materials Project: {formula:ScPRu,spaceGroup:P-62m,id:mp-16305} |
| RD_266799715891_000 | computation | Reference Data From Materials Project: {formula:Li2CrO4,spaceGroup:Pmn2_1,id:mp-769767} |
| RD_266801220768_000 | computation | ClNSe in AFLOW crystal prototype A3BC2_mP24_14_3e_e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_266810645876_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P2_1/c,id:mp-767960} |
| RD_266814029511_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2Ni3Te3O16,spaceGroup:P1,id:mp-779164} |
| RD_266820562661_000 | computation | Reference Data From Materials Project: {formula:LaFeGe3,spaceGroup:I4mm,id:mp-19743} |
| RD_266828276288_000 | computation | Reference Data From Materials Project: {formula:BaZn,spaceGroup:Pm-3m,id:mp-902} |
| RD_266828712821_000 | computation | Reference Data From Materials Project: {formula:SmCu6,spaceGroup:Pmnb,id:mp-30699} |
| RD_266832323296_000 | computation | AgErSe 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_266847995550_000 | computation | Reference Data From Materials Project: {formula:Fe2TeO6,spaceGroup:P4_2/mnm,id:mp-24967} |
| RD_266851154817_000 | computation | Y 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_266851766932_000 | computation | BCoLa in AFLOW crystal prototype A2B2C_tI10_139_e_d_a (metal-boride; B2Ba1Rh2, ICSD #8155). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_266864603077_000 | computation | AlLaO in AFLOW crystal prototype ABC3_cP5_221_b_a_c (Cubic Perovskite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_266866369810_000 | computation | ClNOS in AFLOW crystal prototype ABCD_mP48_14_3e_3e_3e_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_266868758991_000 | computation | GaPr 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_266882054660_000 | computation | Reference Data From Materials Project: {formula:Mn6Ni16As7,spaceGroup:Fm-3m,id:mp-21628} |
| RD_266886437638_000 | computation | PS in AFLOW crystal prototype A2B3_mP40_14_4e_6e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_266897260711_000 | computation | Reference Data From Materials Project: {formula:CeIr2,spaceGroup:Fd-3m,id:mp-582} |
| RD_266925682519_000 | computation | Reference Data From Materials Project: {formula:Se,spaceGroup:P3_121,id:mp-14} |
| RD_266931086883_000 | computation | Reference Data From Materials Project: {formula:Li2VCrP2(O4F)2,spaceGroup:P1,id:mp-763882} |
| RD_266933065629_000 | computation | GeNdNi in AFLOW crystal prototype A2BC_oC16_63_2c_c_c (metallic; Ce1Ni1Sn2, ICSD #621687). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_266951654101_000 | computation | HgTe in AFLOW crystal prototype AB_hP6_152_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_266960536416_000 | computation | AuFHSb in AFLOW crystal prototype AB16C4D2_aP23_2_a_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': 2} |
| RD_266961817749_000 | computation | FeNW in AFLOW crystal prototype AB2C_hP8_194_a_f_b (metal-nitride; Fe1N2W1, ICSD #75971). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_266964671240_000 | computation | Reference Data From Materials Project: {formula:PrMgGa,spaceGroup:P-62m,id:mp-7239} |
| RD_266965978584_000 | computation | Reference Data From Materials Project: {formula:CaV2O5,spaceGroup:Pmnm,id:mp-19305} |
| RD_266966271666_000 | computation | AgLaOS in AFLOW crystal prototype ABCD_tP8_129_b_c_a_c (LaOAgS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_266968252275_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:C2/m,id:mp-763343} |
| RD_266973899859_000 | computation | CrHoO in AFLOW crystal prototype ABC4_tI24_88_a_b_f (CaMoO4, ICSD #417513). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_266975238752_000 | computation | Reference Data From Materials Project: {formula:YbPO4,spaceGroup:I4_1/amd,id:mp-4179} |
| RD_266980500161_000 | computation | Reference Data From Materials Project: {formula:RbTa(PO4)2,spaceGroup:C2/m,id:mp-554412} |
| RD_266988340393_000 | computation | Reference Data From Materials Project: {formula:LaO3,spaceGroup:P-1,id:mp-684706} |
| RD_267006430408_000 | computation | FeGeLiO in AFLOW crystal prototype AB2CD6_mC40_15_e_f_e_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_267014487612_000 | computation | Reference Data From Materials Project: {formula:Hf3Cd3AgF20,spaceGroup:P6_3/m,id:mp-554342} |
| RD_267035738358_000 | computation | Reference Data From Materials Project: {formula:KI,spaceGroup:Fm-3m,id:mp-22898} |
| RD_267040926539_000 | computation | Reference Data From Materials Project: {formula:Rb2Pb4O7,spaceGroup:P-1,id:mp-504811} |
| RD_267040968880_000 | computation | Reference Data From Materials Project: {formula:Li2MnBr4,spaceGroup:P4_122,id:mp-676308} |
| RD_267051342118_000 | computation | GdSn in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_267064871220_000 | computation | Reference Data From Materials Project: {formula:Sn2IF3,spaceGroup:C222_1,id:mp-27167} |
| RD_267073858610_000 | computation | MgSn 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_267076623907_000 | computation | HoS in AFLOW crystal prototype A2B3_mP30_11_6e_9e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_267088726786_000 | computation | Reference Data From Materials Project: {formula:Sc6ReO12,spaceGroup:R-3,id:mp-13191} |
| RD_267102101121_000 | computation | Reference Data From Materials Project: {formula:SnP2Cl8O3,spaceGroup:P-1,id:mp-560891} |
| RD_267105711788_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Imma,id:mp-600000} |
| RD_267113809590_000 | computation | Reference Data From Materials Project: {formula:NaPrAu2,spaceGroup:Fm-3m,id:mp-865118} |
| RD_267116530675_000 | computation | ErKTe in AFLOW crystal prototype ABC2_hR4_166_a_b_c (Caswellsilverite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_267116798939_000 | computation | Reference Data From Materials Project: {formula:Mg5Rh2,spaceGroup:P6_3/mmc,id:mp-30778} |
| RD_267119319489_000 | computation | NNaSn in AFLOW crystal prototype ABC_hP6_186_b_b_a (metal-nitride; N1Na1Sn1, ICSD #172471). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_267124708576_000 | computation | Reference Data From Materials Project: {formula:NaNO3,spaceGroup:P1,id:mp-674297} |
| RD_267130574431_000 | computation | Reference Data From Materials Project: {formula:Tb5C2Br9,spaceGroup:P2_1/c,id:mp-30229} |
| RD_267149545697_000 | computation | Reference Data From Materials Project: {formula:KV2PO8,spaceGroup:Pbn2_1,id:mp-566975} |
| RD_267153171199_000 | computation | Reference Data From Materials Project: {formula:SiH18C4N8(O2F3)2,spaceGroup:P4_12_12,id:mp-720721} |
| RD_267155890391_000 | computation | LiTe 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_267168454040_000 | computation | Reference Data From Materials Project: {formula:Na3DyTi2Nb2O12,spaceGroup:Pb2_1m,id:mp-689927} |
| RD_267175589177_000 | computation | CeIO in AFLOW crystal prototype AB4C12_tP34_86_a_g_3g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_267176537916_000 | computation | Reference Data From Materials Project: {formula:YMgAu2,spaceGroup:Fm-3m,id:mp-866171} |
| RD_267176663464_000 | computation | HPr 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_267179337967_000 | computation | Reference Data From Materials Project: {formula:TbZn(BO2)5,spaceGroup:P2_1/c,id:mp-15520} |
| RD_267181448114_000 | computation | Reference Data From Materials Project: {formula:Li4V3CrO8,spaceGroup:P-1,id:mp-769615} |
| RD_267184411566_000 | computation | Reference Data From Materials Project: {formula:Yb3PbO,spaceGroup:Pm-3m,id:mp-11652} |
| RD_267198004113_000 | computation | Reference Data From Materials Project: {formula:V2CuS4,spaceGroup:Fd-3m,id:mp-5178} |
| RD_267216265148_000 | computation | Reference Data From Materials Project: {formula:Na3SrLaZnSi6O17,spaceGroup:Pccb,id:mp-13726} |
| RD_267220768146_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cmmm,id:mp-639558} |
| RD_267235557041_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pbcn,id:mp-765826} |
| RD_267240584969_000 | computation | Reference Data From Materials Project: {formula:Li9V5(Si5O16)2,spaceGroup:C2,id:mp-863919} |
| RD_267240899258_000 | computation | Reference Data From Materials Project: {formula:Cd(HO)2,spaceGroup:Cm,id:mp-28508} |
| RD_267243368567_000 | computation | Reference Data From Materials Project: {formula:Nb3S4,spaceGroup:P6_3/m,id:mp-12627} |
| RD_267245262377_000 | computation | Reference Data From Materials Project: {formula:V4OF11,spaceGroup:P1,id:mp-766143} |
| RD_267270781437_000 | computation | AgAlCa in AFLOW crystal prototype A2B7C3_hR12_166_c_ah_bc (metallic; Ag2Al7Ca3, ICSD #104173). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_267275762444_000 | computation | AlAu 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_267282578165_000 | computation | OPb in AFLOW crystal prototype AB_tP4_129_a_c (PbO). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_267290214538_000 | computation | AsSn in AFLOW crystal prototype A3B4_hR7_166_ac_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_267299306001_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:Pc,id:mp-775226} |
| RD_267304001865_000 | computation | Reference Data From Materials Project: {formula:CuH2(CO2)2,spaceGroup:Pcab,id:mp-601287} |
| RD_267306718492_000 | computation | Reference Data From Materials Project: {formula:SmSbMo2O9,spaceGroup:C2/c,id:mp-566480} |
| RD_267310738293_000 | computation | Reference Data From Materials Project: {formula:Ba2S3,spaceGroup:I4_1md,id:mp-28978} |
| RD_267314472076_000 | computation | Reference Data From Materials Project: {formula:V2O3F,spaceGroup:C2mm,id:mp-778557} |
| RD_267321365516_000 | computation | PZn in AFLOW crystal prototype A2B3_tP40_137_cdf_3g (Zn3P2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_267354984919_000 | computation | BrLaSi in AFLOW crystal prototype A3B3C_cI56_214_h_g_a (Ca3PI3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_267357915714_000 | computation | Reference Data From Materials Project: {formula:Mn5O8,spaceGroup:C2/m,id:mp-715008} |
| RD_267365298081_000 | computation | LiMnO in AFLOW crystal prototype ABC4_oC24_63_a_c_fg (metal-oxide; In1O4V1, ICSD #10431). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_267367672172_000 | computation | Reference Data From Materials Project: {formula:Cs3B6H12S4Br,spaceGroup:P6_3mc,id:mp-695929} |
| RD_267372820484_000 | computation | AsCdSr in AFLOW crystal prototype A2BC2_oC20_36_2a_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_267388553520_000 | computation | Reference Data From Materials Project: {formula:Na3Ca3AlAs4,spaceGroup:P6_3mc,id:mp-15572} |
| RD_267393658974_000 | computation | Reference Data From Materials Project: {formula:V2CdO6,spaceGroup:Pnab,id:mp-565502} |
| RD_267429911879_000 | computation | AuBiLi in AFLOW crystal prototype ABC2_cF16_216_a_c_bd (metallic; Ag1Al1Li2, ICSD #57330). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_267442188947_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P-1,id:mp-774251} |
| RD_267447329096_000 | computation | Reference Data From Materials Project: {formula:Pr3ReO7,spaceGroup:Cmcm,id:mp-11207} |
| RD_267451327305_000 | computation | CdOU in AFLOW crystal prototype AB4C_hR6_166_a_2c_b (CaUO4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_267452668558_000 | computation | ErTl in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_267455275512_000 | computation | AlF in AFLOW crystal prototype AB3_hR8_167_b_e (FeF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_267466166293_000 | computation | Reference Data From Materials Project: {formula:Sm(AlSi)2,spaceGroup:P-3m1,id:mp-7120} |
| RD_267475512622_000 | computation | Reference Data From Materials Project: {formula:TlI,spaceGroup:Pm-3m,id:mp-23197} |
| RD_267487106686_000 | computation | Reference Data From Materials Project: {formula:Li4V3Fe3(SnO8)2,spaceGroup:P1,id:mp-776806} |
| RD_267487163159_000 | computation | ClOSeTb in AFLOW crystal prototype AB3CD_oP24_62_c_cd_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_267500617968_000 | computation | Reference Data From Materials Project: {formula:Zr3N4,spaceGroup:I-43d,id:mp-11661} |
| RD_267508745912_000 | computation | CuGeYb in AFLOW crystal prototype ABC_hP6_194_c_d_a (metallic; Bi1Ca1Cu1, ICSD #57018). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_267508997886_000 | computation | Reference Data From Materials Project: {formula:Ce3CuGeS7,spaceGroup:P6_3,id:mp-558303} |
| RD_267525350159_000 | computation | Reference Data From Materials Project: {formula:ReH8(Br3N)2,spaceGroup:Fm-3m,id:mp-505791} |
| RD_267533526539_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_267534817823_000 | computation | Reference Data From Materials Project: {formula:Ho3InN,spaceGroup:Pm-3m,id:mp-31057} |
| RD_267537501114_000 | computation | Reference Data From Materials Project: {formula:Ca2Hf7O16,spaceGroup:R-3,id:mp-27221} |
| RD_267552808646_000 | computation | Reference Data From Materials Project: {formula:LiVCrP2(O4F)2,spaceGroup:P1,id:mp-765305} |
| RD_267567171502_000 | computation | LiNaORbSi in AFLOW crystal prototype A6BC8DE2_mC72_12_2i2j_g_4i2j_i_2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_267574991087_000 | computation | Reference Data From Materials Project: {formula:Mn2P2C12S(O2F3)4,spaceGroup:Pc2_1n,id:mp-581203} |
| RD_267575242886_000 | computation | Reference Data From Materials Project: {formula:Li4V3CrO8,spaceGroup:P-1,id:mp-768054} |
| RD_267576242179_000 | computation | Reference Data From Materials Project: {formula:LiFeF5,spaceGroup:C2/c,id:mp-778712} |
| RD_267577011292_000 | computation | Reference Data From Materials Project: {formula:Na5LiFe2P2(CO7)2,spaceGroup:P-1,id:mp-773446} |
| RD_267577413109_000 | computation | AsNiO in AFLOW crystal prototype A2BC6_hP9_162_c_b_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_267580910729_000 | computation | Reference Data From Materials Project: {formula:Sm2Pt2O7,spaceGroup:Fd-3m,id:mp-756148} |
| RD_267581747079_000 | computation | AsCo in AFLOW crystal prototype A2B_mP12_14_2e_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_267583743476_000 | computation | Reference Data From Materials Project: {formula:CsSi,spaceGroup:P-43n,id:mp-1370} |
| RD_267588289601_000 | computation | Reference Data From Materials Project: {formula:Na3CuBSO7,spaceGroup:P2_1/m,id:mp-770795} |
| RD_267588741458_000 | computation | OTi in AFLOW crystal prototype A2B_oP24_61_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_267599476292_000 | computation | MnTe 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_267601858518_000 | computation | Reference Data From Materials Project: {formula:KAl2P2H5O11,spaceGroup:P2_1/c,id:mp-541870} |
| RD_267602483309_000 | computation | Reference Data From Materials Project: {formula:NaP3(PbO3)4,spaceGroup:P6_3,id:mp-690977} |
| RD_267609369292_000 | computation | FeMoP in AFLOW crystal prototype A2BC12_oP60_60_d_c_6d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_267627441940_000 | computation | Reference Data From Materials Project: {formula:PmAg2Sn,spaceGroup:Fm-3m,id:mp-862877} |
| RD_267628003109_000 | computation | Reference Data From Materials Project: {formula:Y4Cu7O16,spaceGroup:P-1,id:mp-530641} |
| RD_267631894049_000 | computation | Reference Data From Materials Project: {formula:Na4SnO4,spaceGroup:P-1,id:mp-9655} |
| RD_267632248710_000 | computation | KOPb in AFLOW crystal prototype A2B3C2_cI28_199_a_b_a (metal-oxide; K2O3Pb2, ICSD #1412). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_267636509878_000 | computation | Reference Data From Materials Project: {formula:Fe5Si3,spaceGroup:P6_3/mcm,id:mp-449} |
| RD_267640054979_000 | computation | BaOTb in AFLOW crystal prototype AB3C_tI20_140_b_ah_c (metal-oxide; O3Sr1Zr1, ICSD #1522). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_267640648229_000 | computation | OSi in AFLOW crystal prototype A2B_cP36_195_fgj_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_267653418990_000 | computation | Reference Data From Materials Project: {formula:AsCl2F3,spaceGroup:P4/n,id:mp-23444} |
| RD_267663317223_000 | computation | ReSi in AFLOW crystal prototype AB2_tI6_139_a_e (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_267672527740_000 | computation | Reference Data From Materials Project: {formula:TiAlAu,spaceGroup:P6_3/mmc,id:mp-16481} |
| RD_267673577745_000 | computation | Reference Data From Materials Project: {formula:Sm(BO2)3,spaceGroup:Pmcn,id:mp-645338} |
| RD_267678642911_000 | computation | CoMoOTe in AFLOW crystal prototype ABC6D_oP18_18_b_a_3c_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_267691803458_000 | computation | Reference Data From Materials Project: {formula:Tl4Te3Pb,spaceGroup:I4/mcm,id:mp-20740} |
| RD_267700923443_000 | computation | YZn 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_267717443853_000 | computation | Reference Data From Materials Project: {formula:NbInS2,spaceGroup:P-6m2,id:mp-20621} |
| RD_267729135118_000 | computation | Reference Data From Materials Project: {formula:LiFe2(PO4)2,spaceGroup:Pc,id:mp-767094} |
| RD_267744494788_000 | computation | HNNiOP in AFLOW crystal prototype A6BCD5E_oP28_31_2a2b_a_a_3ab_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_267757620964_000 | computation | Reference Data From Materials Project: {formula:BaMo2(PO4)4,spaceGroup:P2_1/c,id:mp-567053} |
| RD_267757809615_000 | computation | Reference Data From Materials Project: {formula:SiNi,spaceGroup:Pmnb,id:mp-351} |
| RD_267765464606_000 | computation | Reference Data From Materials Project: {formula:ZrI2,spaceGroup:P2_1/m,id:mp-571279} |
| RD_267774631252_000 | computation | BeU in AFLOW crystal prototype A13B_cF112_226_bi_a (NaZn13). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_267781558649_000 | computation | ErTl 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_267781739247_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a pseudo-randomly generated 64-atom periodic, orthogonal cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_random_64atom_Si__TE_472057231455_000 and TriclinicPBCEnergyAndForces_random_64atom_Si__TE_472057231455_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 5 x 5 x 5 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 63 irredundant k-points). |
| RD_267782803027_000 | computation | FFe in AFLOW crystal prototype A3B_hP12_150_eg_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': 2} |
| RD_267789632487_000 | computation | Reference Data From Materials Project: {formula:Th3Bi4,spaceGroup:I-43d,id:mp-23270} |
| RD_267794791750_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_267806270927_000 | computation | Reference Data From Materials Project: {formula:KMnF3,spaceGroup:Pm-3m,id:mp-555123} |
| RD_267806275041_000 | computation | Reference Data From Materials Project: {formula:Sc3TlB,spaceGroup:Pm-3m,id:mp-10140} |
| RD_267827483237_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_267834582103_000 | computation | Reference Data From Materials Project: {formula:Li2Mg11(WO4)12,spaceGroup:Pm,id:mp-764817} |
| RD_267839590084_000 | computation | Reference Data From Materials Project: {formula:MoPbO4,spaceGroup:I4_1/a,id:mp-25054} |
| RD_267850886601_000 | computation | Reference Data From Materials Project: {formula:Ti3AlN,spaceGroup:Pm-3m,id:mp-10675} |
| RD_267866615587_000 | computation | Reference Data From Materials Project: {formula:ZrBrN,spaceGroup:Pmmn,id:mp-570157} |
| RD_267880670293_000 | computation | NSe in AFLOW crystal prototype AB_mC32_15_2ef_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_267884437355_000 | computation | Reference Data From Materials Project: {formula:AcSbAu2,spaceGroup:Fm-3m,id:mp-862894} |
| RD_267890089912_000 | computation | GeH in AFLOW crystal prototype AB4_oC20_63_c_2cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_267890123838_000 | computation | Reference Data From Materials Project: {formula:DySnAu,spaceGroup:P6_3mc,id:mp-31414} |
| RD_267902967814_000 | computation | Reference Data From Materials Project: {formula:CoPO4,spaceGroup:R3,id:mp-704240} |
| RD_267907718957_000 | computation | Reference Data From Materials Project: {formula:LiCu5(PO4)2,spaceGroup:Pm,id:mp-778661} |
| RD_267922019839_000 | computation | FMgN in AFLOW crystal prototype AB2C_tI16_141_a_e_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_267930106825_000 | computation | Reference Data From Materials Project: {formula:NaLuO2,spaceGroup:I4_1/amd,id:mp-754043} |
| RD_267931885040_000 | computation | Reference Data From Materials Project: {formula:Th(CuP)2,spaceGroup:P-3m1,id:mp-9581} |
| RD_267946342187_000 | computation | CuSiY 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_267954657040_000 | computation | Reference Data From Materials Project: {formula:TeS2N3Cl5,spaceGroup:P2_1/c,id:mp-669462} |
| RD_267968663197_000 | computation | Reference Data From Materials Project: {formula:Na6Mn2B4SO16,spaceGroup:Fd3,id:mp-770500} |
| RD_267972238157_000 | computation | GaSeTa in AFLOW crystal prototype AB8C4_cF52_216_a_2e_e (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_267979555217_000 | computation | Reference Data From Materials Project: {formula:EuBa6(ClF6)2,spaceGroup:P-6,id:mp-556702} |
| RD_267982187131_000 | computation | Reference Data From Materials Project: {formula:Tb(Ni2P)2,spaceGroup:P4_2/mnm,id:mp-505597} |
| RD_267983819198_000 | computation | Reference Data From Materials Project: {formula:Li2ErPCO7,spaceGroup:P2_1/m,id:mp-768195} |
| RD_267988823319_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_267995147474_000 | computation | LuNiSn 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_268000053352_000 | computation | Reference Data From Materials Project: {formula:La2Rh7,spaceGroup:P6_3/mmc,id:mp-568375} |
| RD_268004278504_000 | computation | Reference Data From Materials Project: {formula:ErSeO3F,spaceGroup:P2_1/c,id:mp-556999} |
| RD_268012036855_000 | computation | BaMnO in AFLOW crystal prototype ABC3_hP10_194_c_a_h (metal-nitride; Ba3N1Na1, ICSD #67497). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268028931081_000 | computation | Reference Data From Materials Project: {formula:NiTe2O5,spaceGroup:Pbnm,id:mp-540821} |
| RD_268038546304_000 | computation | Reference Data From Materials Project: {formula:YbAlPd,spaceGroup:Pmnb,id:mp-569338} |
| RD_268077874555_000 | computation | Reference Data From Materials Project: {formula:Sr3(BS3)2,spaceGroup:C2/c,id:mp-30239} |
| RD_268089399510_000 | computation | Reference Data From Materials Project: {formula:CeGa6,spaceGroup:P4/nbm,id:mp-711} |
| RD_268099141685_000 | computation | BiCoHo in AFLOW crystal prototype AB2C5_tI32_140_a_h_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_268101236707_000 | computation | DyRu 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_268123424625_000 | computation | CuEuMnO in AFLOW crystal prototype A3BC4D12_cI40_204_b_a_c_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268133190107_000 | computation | CuGeHf in AFLOW crystal prototype ABC_oP12_62_c_c_c (metallic; Ca1Mg1Sn1, ICSD #42757). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268148398521_000 | computation | MnY in AFLOW crystal prototype A2B_tI12_141_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_268155614762_000 | computation | Reference Data From Materials Project: {formula:YbP,spaceGroup:Fm-3m,id:mp-2390} |
| RD_268156906556_000 | computation | Reference Data From Materials Project: {formula:NdCo(BO2)5,spaceGroup:P2_1/c,id:mp-19495} |
| RD_268157708435_000 | computation | Sc in AFLOW crystal prototype A_tI8_140_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268162270120_000 | computation | Reference Data From Materials Project: {formula:Y2SeO2,spaceGroup:P-3m1,id:mp-752658} |
| RD_268170522897_000 | computation | Reference Data From Materials Project: {formula:KNa2Sb,spaceGroup:Fm-3m,id:mp-15724} |
| RD_268175718172_000 | computation | Reference Data From Materials Project: {formula:Ba3WN4,spaceGroup:P31c,id:mp-680210} |
| RD_268178843118_000 | computation | SiTi 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_268183637020_000 | computation | AsHOS in AFLOW crystal prototype ABC14D4_mP80_14_e_e_14e_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_268199141750_000 | computation | Reference Data From Materials Project: {formula:VH7N2O5,spaceGroup:Pnma,id:mp-744328} |
| RD_268206642796_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-782681} |
| RD_268223559981_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P2_1/c,id:mp-758100} |
| RD_268229196742_000 | computation | Reference Data From Materials Project: {formula:Pm2CdGe,spaceGroup:Fm-3m,id:mp-862994} |
| RD_268234081965_000 | computation | GeNNa in AFLOW crystal prototype A2B3C_oC24_36_b_ab_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_268238419814_000 | computation | AgCN in AFLOW crystal prototype AB2C3_hP18_152_a_c_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268243461787_000 | computation | Reference Data From Materials Project: {formula:Cs2Na3InO4,spaceGroup:P2_1/c,id:mp-504852} |
| RD_268244151548_000 | computation | Reference Data From Materials Project: {formula:Li10Zn3(GeO4)4,spaceGroup:P1,id:mp-768947} |
| RD_268244579237_000 | computation | Reference Data From Materials Project: {formula:V3O7,spaceGroup:I4/mmm,id:mp-773443} |
| RD_268244655386_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_268253596713_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_268255197603_000 | computation | CuGeTb 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_268264386160_000 | computation | Reference Data From Materials Project: {formula:BaPuO3,spaceGroup:Pnam,id:mp-505025} |
| RD_268277943450_000 | computation | BaOW in AFLOW crystal prototype AB4C_tI24_88_a_f_b (BaMoO4, ICSD #50821). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268311767497_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_054330094742_000 and ClusterEnergyAndForces_3atom_Si__TE_054330094742_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_268323917778_000 | computation | NbPt 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_268327499451_000 | computation | RuSnU in AFLOW crystal prototype A2BC2_tP10_127_g_a_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_268348216592_000 | computation | CTiZn in AFLOW crystal prototype AB3C3_cF112_227_c_f_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_268351956364_000 | computation | CuSeTl in AFLOW crystal prototype AB2C_tI16_122_a_d_b (Chalcopyrite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268362376581_000 | computation | Reference Data From Materials Project: {formula:Er2(NiB2)3,spaceGroup:Cmmm,id:mp-4071} |
| RD_268401825559_000 | computation | AsSc in AFLOW crystal prototype A2B3_oP20_62_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': 2} |
| RD_268404989730_000 | computation | Reference Data From Materials Project: {formula:Cu3Sn,spaceGroup:Pmnm,id:mp-581786} |
| RD_268444659980_000 | computation | GaNiYb in AFLOW crystal prototype A4BC_oC24_63_acf_c_c (metallic; Al4Dy1Ni1, ICSD #57760). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268450697856_000 | computation | CuFeGeS in AFLOW crystal prototype A2BCD4_tI16_121_d_a_b_i (Stannite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268461784908_000 | computation | ErTl in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_268473313749_000 | computation | Reference Data From Materials Project: {formula:YbGa2Ir,spaceGroup:Fm-3m,id:mp-865752} |
| RD_268473560701_000 | computation | Reference Data From Materials Project: {formula:Ba5Si3,spaceGroup:P4/ncc,id:mp-669320} |
| RD_268488885847_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_268506933261_000 | computation | Reference Data From Materials Project: {formula:SrMgH4,spaceGroup:Ccm2_1,id:mp-643009} |
| RD_268510923470_000 | computation | CHNOS in AFLOW crystal prototype AB8C4D4E_aP36_2_i_8i_4i_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_268532116695_000 | computation | OSiSrV in AFLOW crystal prototype A7B2CD_oC44_40_a2b2c_c_b_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_268535338713_000 | computation | Reference Data From Materials Project: {formula:La2I5,spaceGroup:P2_1/m,id:mp-30282} |
| RD_268536093671_000 | computation | CoScSi in AFLOW crystal prototype A2BC2_tI10_139_d_a_e (metallic; Ba1Mn2Sn2, ICSD #405). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268539622429_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2C3O9F,spaceGroup:Cc,id:mp-767835} |
| RD_268541013609_000 | computation | Reference Data From Materials Project: {formula:CrCuO2,spaceGroup:R-3m,id:mp-773929} |
| RD_268545399137_000 | computation | CaFeO in AFLOW crystal prototype A2B2C5_oP36_62_d_ac_c2d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268565235081_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:R3,id:mp-585400} |
| RD_268580434152_000 | computation | AgFHN in AFLOW crystal prototype ABC12D4_oP72_52_a_d_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_268586030017_000 | computation | AlMgOSi in AFLOW crystal prototype A2B3C12D3_cI160_230_a_c_h_d (Garnet). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_268609406334_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_268609966634_000 | computation | Reference Data From Materials Project: {formula:KCe(PO3)4,spaceGroup:P2_1/c,id:mp-540753} |
| RD_268610695229_000 | computation | Reference Data From Materials Project: {formula:Ga2Ge4Pb3O14,spaceGroup:P321,id:mp-636461} |
| RD_268627226325_000 | computation | Reference Data From Materials Project: {formula:BaHg3,spaceGroup:P6_3/mmc,id:mp-867770} |
| RD_268630955897_000 | computation | Reference Data From Materials Project: {formula:SrNi9P5,spaceGroup:P6_3/mmc,id:mp-541294} |
| RD_268631066970_000 | computation | Reference Data From Materials Project: {formula:NaCr4O8,spaceGroup:I4/m,id:mp-764555} |
| RD_268632348015_000 | computation | BaCsHNO in AFLOW crystal prototype AB2C6D2E12_oP46_58_a_g_gh_g_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': 0} |
| RD_268640649823_000 | computation | Reference Data From Materials Project: {formula:MgFe11O18,spaceGroup:P1,id:mp-768004} |
| RD_268664242170_000 | computation | CuS 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_268669714841_000 | computation | Reference Data From Materials Project: {formula:MoC,spaceGroup:P6_3/mmc,id:mp-567925} |
| RD_268671151431_000 | computation | Reference Data From Materials Project: {formula:Nd4S3NCl3,spaceGroup:P6_3mc,id:mp-559514} |
| RD_268678608827_000 | computation | Reference Data From Materials Project: {formula:La4Sb3,spaceGroup:I-43d,id:mp-1223} |
| RD_268680211939_000 | computation | CdOOs in AFLOW crystal prototype A2B7C2_cF88_227_c_af_d (Pyrochlore Iridate). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268683651846_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Fe(BO3)8,spaceGroup:P1,id:mp-778721} |
| RD_268686359859_000 | computation | CoTb 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_268692148919_000 | computation | OPdSr in AFLOW crystal prototype A4B3C_cP16_223_e_c_a (metal-oxide; O4Pd3Sr1, ICSD #16537). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268692612083_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Co2Te3O16,spaceGroup:P1,id:mp-767132} |
| RD_268692780137_000 | computation | CoLiO 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_268696536430_000 | computation | Reference Data From Materials Project: {formula:Sm3TlC,spaceGroup:Pm-3m,id:mp-10606} |
| RD_268700321263_000 | computation | Reference Data From Materials Project: {formula:Li10Ge(PO6)2,spaceGroup:P1,id:mp-632815} |
| RD_268711154716_000 | computation | DySi in AFLOW crystal prototype AB_oC8_65_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': 2} |
| RD_268713969230_000 | computation | Reference Data From Materials Project: {formula:Ti3Co3(TeO8)2,spaceGroup:Cm,id:mp-761356} |
| RD_268715690575_000 | computation | CeOsP in AFLOW crystal prototype AB4C12_cI34_204_a_c_g (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_268727520366_000 | computation | Reference Data From Materials Project: {formula:GdMgPt,spaceGroup:P-62m,id:mp-22028} |
| RD_268727634101_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_268732569956_000 | computation | Ba 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_268742782945_000 | computation | Reference Data From Materials Project: {formula:Ba3(CdSb2)2,spaceGroup:C2/m,id:mp-571069} |
| RD_268747070670_000 | computation | GeLa in AFLOW crystal prototype A4B5_oP36_62_2cd_c2d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268755915247_000 | computation | Reference Data From Materials Project: {formula:LiMg2Ga,spaceGroup:Fm-3m,id:mp-30648} |
| RD_268758025215_000 | computation | CePd in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268758960727_000 | computation | RuUZn in AFLOW crystal prototype A2BC20_cF184_227_d_a_cfg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268774338930_000 | computation | CrP 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_268797208535_000 | computation | Ba 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_268801886513_000 | computation | Reference Data From Materials Project: {formula:CsMg12Al25Si29O108,spaceGroup:P1,id:mp-695172} |
| RD_268817113167_000 | computation | Reference Data From Materials Project: {formula:Ti3CuNi2(PO4)6,spaceGroup:R3,id:mp-776876} |
| RD_268817851706_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_268829420972_000 | computation | CuNd in AFLOW crystal prototype A6B_oP28_62_4cd_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_268831725223_000 | computation | BYb in AFLOW crystal prototype A12B_cF52_225_h_b (UB12). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268841557387_000 | computation | CdP in AFLOW crystal prototype AB2_tP24_92_b_2b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268847475425_000 | computation | Reference Data From Materials Project: {formula:K2YZr(PO4)3,spaceGroup:P2_13,id:mp-532727} |
| RD_268855497241_000 | computation | Reference Data From Materials Project: {formula:Sn7Ir3,spaceGroup:Im-3m,id:mp-22040} |
| RD_268862559649_000 | computation | CPV in AFLOW crystal prototype ABC2_hP8_194_a_c_f (metal-nitride; Ba1Ce1N2, ICSD #74791). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268863934865_000 | computation | AgErSn 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_268864889438_000 | computation | Reference Data From Materials Project: {formula:Li5Mn5Cr2O12,spaceGroup:C2,id:mp-771509} |
| RD_268879042129_000 | computation | CdTe 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_268879194907_000 | computation | AlClNa in AFLOW crystal prototype AB4C_oP24_19_a_4a_a (NaAlCl4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_268881598425_000 | computation | Reference Data From Materials Project: {formula:Y4CuTe8,spaceGroup:Pc,id:mp-675009} |
| RD_268903762570_000 | computation | Reference Data From Materials Project: {formula:Li3FeP2O9,spaceGroup:P1,id:mp-540454} |
| RD_268904162772_000 | computation | SiV in AFLOW crystal prototype A5B6_oI44_71_efhm_egkm. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268904553200_000 | computation | Reference Data From Materials Project: {formula:Ho2RuIr,spaceGroup:Fm-3m,id:mp-866111} |
| RD_268908657025_000 | computation | GaRhTh in AFLOW crystal prototype ABC_hP9_189_f_bc_g (metallic; Al1Dy1Ni1, ICSD #107416). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268923311642_000 | computation | AgCaN in AFLOW crystal prototype A8B19C7_cF136_225_f_aeh_be. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268924955796_000 | computation | Reference Data From Materials Project: {formula:AlVRu2,spaceGroup:Fm-3m,id:mp-866001} |
| RD_268938973335_000 | computation | Reference Data From Materials Project: {formula:LuSnRu2,spaceGroup:Fm-3m,id:mp-865379} |
| RD_268939432948_000 | computation | Reference Data From Materials Project: {formula:Y3Al19Ni5,spaceGroup:Cmcm,id:mp-642428} |
| RD_268940171014_000 | computation | HgSeTl in AFLOW crystal prototype A3B4C2_mC36_15_ef_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': 0} |
| RD_268940912110_000 | computation | FeS in AFLOW crystal prototype AB2_oP6_58_a_g (Marcasite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268941781392_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_268961915312_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:P6_422,id:mp-762904} |
| RD_268965282600_000 | computation | CdDyS 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_268965912890_000 | computation | Reference Data From Materials Project: {formula:ErBO3,spaceGroup:P-1,id:mp-10791} |
| RD_268981429091_000 | computation | BrCsIPd in AFLOW crystal prototype A4B2C2D_mC18_12_j_i_i_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268983723653_000 | computation | BTa 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_268990877206_000 | computation | Reference Data From Materials Project: {formula:YbLi2Pb,spaceGroup:Fm-3m,id:mp-866180} |
| RD_268995977493_000 | computation | CaFOP in AFLOW crystal prototype A5BC12D3_hP42_176_fh_a_2hi_h (Fluorapatite [Ca5F(PO4)3]). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_269001515478_000 | computation | OTl 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': 0} |
| RD_269012327096_000 | computation | Reference Data From Materials Project: {formula:RbLu(SO4)2,spaceGroup:P2/c,id:mp-554774} |
| RD_269029208653_000 | computation | AlCTa in AFLOW crystal prototype AB2C3_hP12_194_b_f_af (metal-carbide; Al1C2Ti3, ICSD #93503). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_269029363377_000 | computation | Reference Data From Materials Project: {formula:LiBeP,spaceGroup:P4/nmm,id:mp-9915} |
| RD_269033311572_000 | computation | CeOsSi in AFLOW crystal prototype AB2C2_tI10_139_a_d_e (metallic; Ag2Ba1Sn2, ICSD #25332). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_269039251628_000 | computation | CdTe 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_269045146859_000 | computation | Reference Data From Materials Project: {formula:Gd(Al10Cr)2,spaceGroup:Fd-3m,id:mp-643271} |
| RD_269052884200_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 7 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_7atom_Si__TE_929386710714_000 and ClusterEnergyAndForces_7atom_Si__TE_929386710714_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_269055008113_000 | computation | Reference Data From Materials Project: {formula:TiAs,spaceGroup:P6_3/mmc,id:mp-1822} |
| RD_269056714722_000 | computation | Reference Data From Materials Project: {formula:CePO4,spaceGroup:P2_1/c,id:mp-4136} |
| RD_269073393320_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a pseudo-randomly generated 64-atom periodic, orthogonal cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_random_64atom_Si__TE_791449322267_000 and TriclinicPBCEnergyAndForces_random_64atom_Si__TE_791449322267_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 5 x 5 x 5 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 63 irredundant k-points). |
| RD_269078300157_000 | computation | GdIrSi 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_269079551361_000 | computation | Reference Data From Materials Project: {formula:Bi4Br2O5,spaceGroup:P2_1,id:mp-23544} |
| RD_269101272903_000 | computation | Reference Data From Materials Project: {formula:CuH8(ClO5)2,spaceGroup:Pbca,id:mp-707987} |
| RD_269104928517_000 | computation | LaOS in AFLOW crystal prototype A2B2C_hP5_164_d_d_a (metal-nitride; Mg2N2Sr1, ICSD #410826). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_269128367314_000 | computation | Reference Data From Materials Project: {formula:Cu3OF5,spaceGroup:P-1,id:mp-780371} |
| RD_269140062401_000 | computation | Reference Data From Materials Project: {formula:Zr5Sn4,spaceGroup:P6_3/mcm,id:mp-543001} |
| RD_269140550381_000 | computation | Reference Data From Materials Project: {formula:RbF,spaceGroup:Fm-3m,id:mp-11718} |
| RD_269144637883_000 | computation | Reference Data From Materials Project: {formula:CsSnI3,spaceGroup:Pm-3m,id:mp-614013} |
| RD_269161233749_000 | computation | Reference Data From Materials Project: {formula:GaAuO2,spaceGroup:P6_3/mmc,id:mp-11021} |
| RD_269162553906_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Cmcm,id:mp-31939} |
| RD_269169197966_000 | computation | ILaSn in AFLOW crystal prototype AB5C3_hP18_193_b_dg_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_269173556497_000 | computation | AgBrCs in AFLOW crystal prototype AB2C_oC16_63_c_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_269185082082_000 | computation | CdHo in AFLOW crystal prototype A45B11_cF448_216_ac4efg5h_bd2eh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_269185216716_000 | computation | CCsNS in AFLOW crystal prototype ABCD_oP16_62_c_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_269186097636_000 | computation | Reference Data From Materials Project: {formula:TiBe,spaceGroup:Pm-3m,id:mp-11279} |
| RD_269186881957_000 | computation | Reference Data From Materials Project: {formula:GdGa2Co,spaceGroup:Cmmm,id:mp-648086} |
| RD_269194366650_000 | computation | Reference Data From Materials Project: {formula:K6CoS4,spaceGroup:P6_3mc,id:mp-14794} |
| RD_269197064287_000 | computation | Reference Data From Materials Project: {formula:Mn(NbS2)4,spaceGroup:P6_3/mmc,id:mp-3669} |
| RD_269198085686_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_269200402776_000 | computation | Reference Data From Materials Project: {formula:Ca2PdAu,spaceGroup:Fm-3m,id:mp-863744} |
| RD_269223873347_000 | computation | BFe 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_269225940710_000 | computation | Reference Data From Materials Project: {formula:K3P11,spaceGroup:Pnca,id:mp-1568} |
| RD_269229498658_000 | computation | ErPPd in AFLOW crystal prototype A3B6C20_cF116_225_ac_e_fh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_269242699770_000 | computation | Reference Data From Materials Project: {formula:K2MgSiO4,spaceGroup:Pbc2_1,id:mp-15171} |
| RD_269252857881_000 | computation | GeLi in AFLOW crystal prototype A2B7_oC36_65_gj_achipq. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_269254270366_000 | computation | MoZr 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_269275742730_000 | computation | Reference Data From Materials Project: {formula:K3Cr2(PS4)3,spaceGroup:P2_1/c,id:mp-559251} |
| RD_269292825519_000 | computation | Reference Data From Materials Project: {formula:Li2SnO3,spaceGroup:C2/c,id:mp-3540} |
| RD_269295033867_000 | computation | InTe in AFLOW crystal prototype A4B3_oP28_58_4g_3g (In4Se3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_269295956585_000 | computation | Reference Data From Materials Project: {formula:TiNiSn,spaceGroup:F-43m,id:mp-924130} |
| RD_269299851998_000 | computation | Reference Data From Materials Project: {formula:LiMn2F7,spaceGroup:P-1,id:mp-766857} |
| RD_269304435930_000 | computation | EuOTi 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_269311249131_000 | computation | Reference Data From Materials Project: {formula:BaNa2Mg(PO4)2,spaceGroup:P-3,id:mp-861906} |
| RD_269318370260_000 | computation | Reference Data From Materials Project: {formula:Cr,spaceGroup:P6_3/mmc,id:mp-89} |
| RD_269318579593_000 | computation | Reference Data From Materials Project: {formula:ErMnO3,spaceGroup:P6_3cm,id:mp-19217} |
| RD_269322433961_000 | computation | Reference Data From Materials Project: {formula:NbAlOs2,spaceGroup:Fm-3m,id:mp-865278} |
| RD_269348530765_000 | computation | SbSe in AFLOW crystal prototype A2B3_oP20_62_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_269350589263_000 | computation | Reference Data From Materials Project: {formula:Ba3Y2Br12,spaceGroup:P2_1/c,id:mp-768402} |
| RD_269376922617_000 | computation | AlClNa in AFLOW crystal prototype AB4C_oP24_19_a_4a_a (NaAlCl4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_269381044464_000 | computation | Reference Data From Materials Project: {formula:LiMg2Ag,spaceGroup:Fm-3m,id:mp-864598} |
| RD_269392708763_000 | computation | Reference Data From Materials Project: {formula:TlHCO2,spaceGroup:Pbnn,id:mp-557687} |
| RD_269409467676_000 | computation | Reference Data From Materials Project: {formula:Na2UF6,spaceGroup:P321,id:mp-14192} |
| RD_269410759522_000 | computation | Reference Data From Materials Project: {formula:NbSbRh,spaceGroup:F-43m,id:mp-31453} |
| RD_269415198096_000 | computation | Reference Data From Materials Project: {formula:Li4V(BO3)2,spaceGroup:Pnnm,id:mp-778789} |
| RD_269426253324_000 | computation | KOSSe in AFLOW crystal prototype A2B6C2D_mP44_14_2e_6e_2e_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_269427042048_000 | computation | AsCFNOS in AFLOW crystal prototype ABC5D2EF2_mP48_14_e_e_5e_2e_e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_269434355859_000 | computation | CeIrSn in AFLOW crystal prototype ABC_hP9_189_f_ad_g (metallic; Bi1Dy1Rh1, ICSD #51845). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_269441004203_000 | computation | Reference Data From Materials Project: {formula:Na4Zr(MoO4)4,spaceGroup:I4_1/a,id:mp-565683} |
| RD_269446327516_000 | computation | Reference Data From Materials Project: {formula:CeBrO,spaceGroup:P4/nmm,id:mp-754112} |
| RD_269446665884_000 | computation | Reference Data From Materials Project: {formula:Dy(Zn10Rh)2,spaceGroup:Fd-3m,id:mp-581987} |
| RD_269452049302_000 | computation | Reference Data From Materials Project: {formula:Zn4P6SN12,spaceGroup:I-43m,id:mp-15833} |
| RD_269457567471_000 | computation | AlAu in AFLOW crystal prototype AB4_cP20_198_a_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_269462071857_000 | computation | Reference Data From Materials Project: {formula:CoS,spaceGroup:P6_3/mmc,id:mp-1274} |
| RD_269477868419_000 | computation | Reference Data From Materials Project: {formula:Ba4TiAs4,spaceGroup:P-43n,id:mp-15503} |
| RD_269481257997_000 | computation | Reference Data From Materials Project: {formula:Nd3Cu3Sb4,spaceGroup:I-43d,id:mp-3435} |
| RD_269482007673_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_269482314550_000 | computation | FTeTl in AFLOW crystal prototype A5BC_oP28_62_c2d_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_269484594905_000 | computation | LaNiP in AFLOW crystal prototype AB2C2_tI10_139_a_d_e (metallic; Ag2Ba1Sn2, ICSD #25332). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_269485624376_000 | computation | Reference Data From Materials Project: {formula:ScSi3Ni2,spaceGroup:I4/mmm,id:mp-15605} |
| RD_269487106628_000 | computation | Reference Data From Materials Project: {formula:Gd3As5O12,spaceGroup:I-43m,id:mp-768273} |
| RD_269493073259_000 | computation | Reference Data From Materials Project: {formula:Bi2SO2,spaceGroup:Pmnn,id:mp-27891} |
| RD_269511279230_000 | computation | BNdRh in AFLOW crystal prototype ABC3_cP5_221_b_a_c (Cubic Perovskite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_269514370246_000 | computation | HgOW in AFLOW crystal prototype AB4C_mC24_15_a_2f_e (metal-oxide; Hg1Mo1O4, ICSD #2533). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_269515635987_000 | computation | Reference Data From Materials Project: {formula:ThI2,spaceGroup:P6_3/mmc,id:mp-27652} |
| RD_269522575693_000 | computation | Reference Data From Materials Project: {formula:NaYF4,spaceGroup:I4_1/amd,id:mp-34081} |
| RD_269527560912_000 | computation | Reference Data From Materials Project: {formula:Tl2Cu2SnS4,spaceGroup:Icma,id:mp-18240} |
| RD_269539377158_000 | computation | Reference Data From Materials Project: {formula:K3Cu11Te16,spaceGroup:Ibmm,id:mp-569136} |
| RD_269547642072_000 | computation | HNaOSe in AFLOW crystal prototype A7B5C18D4_aP34_2_b3i_d2i_9i_2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_269559917594_000 | computation | Reference Data From Materials Project: {formula:Nd(CoGe)2,spaceGroup:I4/mmm,id:mp-4999} |
| RD_269563566631_000 | computation | BaBrCuO in AFLOW crystal prototype A2B2C3D4_tI22_139_e_d_ac_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_269568777321_000 | computation | Reference Data From Materials Project: {formula:HfCo2Sn,spaceGroup:Fm-3m,id:mp-20730} |
| RD_269580383849_000 | computation | LiOV in AFLOW crystal prototype AB5C2_oP32_62_c_c2d_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_269585846970_000 | computation | BCoRe 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_269601382204_000 | computation | CuHoKMoO in AFLOW crystal prototype AB2CD4E16_mC96_15_e_f_e_2f_8f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_269619320064_000 | computation | CuSSb in AFLOW crystal prototype AB2C_oP16_62_c_2c_c (Chalcostibite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_269625080934_000 | computation | Reference Data From Materials Project: {formula:Rb4LiH3(SO4)4,spaceGroup:P2_1,id:mp-709885} |
| RD_269647961828_000 | computation | SeSn in AFLOW crystal prototype AB_oP8_62_c_c (SnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_269655359050_000 | computation | Reference Data From Materials Project: {formula:Mn2Co3Ge,spaceGroup:P6_3/mmc,id:mp-22702} |
| RD_269657378255_000 | computation | Reference Data From Materials Project: {formula:CsMnMo(OF)3,spaceGroup:C2/c,id:mp-699398} |
| RD_269663918514_000 | computation | PtSn in AFLOW crystal prototype AB_hP4_194_a_c (NiAs). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_269672725530_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)5,spaceGroup:P2_1/c,id:mp-687200} |
| RD_269673452408_000 | computation | Reference Data From Materials Project: {formula:YHO2,spaceGroup:P6_3/mmc,id:mp-768231} |
| RD_269682546102_000 | computation | NiSnZr in AFLOW crystal prototype ABC_cF12_216_a_c_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_269688882290_000 | computation | HNOP in AFLOW crystal prototype A11B4C9D3_aP54_2_11i_4i_9i_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_269691720309_000 | computation | NdOSeSi in AFLOW crystal prototype A2B4CD_oP32_57_cd_2e_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_269692564240_000 | computation | Reference Data From Materials Project: {formula:BCl3,spaceGroup:P6_3/m,id:mp-23184} |
| RD_269706975135_000 | computation | Reference Data From Materials Project: {formula:RbAuS,spaceGroup:Ccmm,id:mp-9010} |
| RD_269713071934_000 | computation | Reference Data From Materials Project: {formula:Li4Cu(PO3)6,spaceGroup:P1,id:mp-760683} |
| RD_269716568468_000 | computation | Reference Data From Materials Project: {formula:La(HO)3,spaceGroup:P2_1/m,id:mp-625406} |
| RD_269722455087_000 | computation | Reference Data From Materials Project: {formula:Na2Mg(CO3)2,spaceGroup:R-3,id:mp-6026} |
| RD_269727329513_000 | computation | Reference Data From Materials Project: {formula:LiBiF5,spaceGroup:I-4,id:mp-752483} |
| RD_269732337228_000 | computation | SrZn 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_269732898957_000 | computation | Reference Data From Materials Project: {formula:Li2CdSb,spaceGroup:Fm-3m,id:mp-16271} |
| RD_269735917297_000 | computation | Reference Data From Materials Project: {formula:ThRu2,spaceGroup:Fd-3m,id:mp-574438} |
| RD_269736538927_000 | computation | BaIn in AFLOW crystal prototype AB_oC16_63_2c_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_269756879071_000 | computation | Reference Data From Materials Project: {formula:ThRu,spaceGroup:Ccmm,id:mp-12775} |
| RD_269767342234_000 | computation | Reference Data From Materials Project: {formula:Yb2Zr2O7,spaceGroup:Pmmb,id:mp-676382} |
| RD_269778681844_000 | computation | Reference Data From Materials Project: {formula:ThSiO4,spaceGroup:I4_1/amd,id:mp-5836} |
| RD_269781040119_000 | computation | CSc 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_269782119220_000 | computation | Reference Data From Materials Project: {formula:Na2GeS3,spaceGroup:P2_1/c,id:mp-4068} |
| RD_269784559826_000 | computation | Reference Data From Materials Project: {formula:Rb4Ge9(H3N)5,spaceGroup:P2_1/c,id:mp-759330} |
| RD_269786154072_000 | computation | Reference Data From Materials Project: {formula:Li2VO3F,spaceGroup:P1,id:mp-765550} |
| RD_269799178693_000 | computation | Reference Data From Materials Project: {formula:K3Bi,spaceGroup:P6_3/mmc,id:mp-569940} |
| RD_269800125935_000 | computation | BaBiOY 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_269808606404_000 | computation | Reference Data From Materials Project: {formula:YInPt2,spaceGroup:P6_3/mmc,id:mp-510441} |
| RD_269816084085_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:Fm-3m,id:mp-684673} |
| RD_269840744131_000 | computation | Reference Data From Materials Project: {formula:TiCr2,spaceGroup:Fd-3m,id:mp-1425} |
| RD_269866894888_000 | computation | CaTe 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_269870932794_000 | computation | Reference Data From Materials Project: {formula:Bi9Ir2I3,spaceGroup:Pcmn,id:mp-680182} |
| RD_269870997068_000 | computation | Reference Data From Materials Project: {formula:SF6,spaceGroup:Im-3m,id:mp-8560} |
| RD_269874220944_000 | computation | CuPSe in AFLOW crystal prototype A3BC4_oP16_31_ab_a_2ab (Enargite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_269874679803_000 | computation | IrS in AFLOW crystal prototype A3B8_hR11_148_e_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_269885585843_000 | computation | CoDy 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_269891632270_000 | computation | FMo in AFLOW crystal prototype A6B_oP28_62_2c2d_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_269906242305_000 | computation | Reference Data From Materials Project: {formula:LiYGa4,spaceGroup:P-6m2,id:mp-11743} |
| RD_269909612408_000 | computation | NdNi 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_269916854572_000 | computation | SnTe 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_269919240465_000 | computation | Reference Data From Materials Project: {formula:Rb2PtS2,spaceGroup:Immm,id:mp-7929} |
| RD_269919386330_000 | computation | Reference Data From Materials Project: {formula:VH4NO3,spaceGroup:Pbcm,id:mp-743581} |
| RD_269923550588_000 | computation | NdRuSi in AFLOW crystal prototype AB2C2_tI10_139_a_d_e (metallic; Ag2Ba1Sn2, ICSD #25332). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_269926167849_000 | computation | ErNiPb 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_269928904410_000 | computation | ErNaOS in AFLOW crystal prototype ABC8D2_mP24_11_e_e_4e2f_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_269929237177_000 | computation | Reference Data From Materials Project: {formula:Li2TiO3,spaceGroup:C2/c,id:mp-676365} |
| RD_269929521200_000 | computation | Reference Data From Materials Project: {formula:PrB3,spaceGroup:P6_3/mmc,id:mp-16762} |
| RD_269934961990_000 | computation | Reference Data From Materials Project: {formula:Dy2Sn2O7,spaceGroup:Fd-3m,id:mp-20845} |
| RD_269946810174_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:P-1,id:mp-770222} |
| RD_269949091925_000 | computation | MnTh 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_269955776361_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:Cmcm,id:mp-31927} |
| RD_269963212068_000 | computation | Reference Data From Materials Project: {formula:HoBO3,spaceGroup:C2cm,id:mp-753056} |
| RD_269968348523_000 | computation | CsFMn in AFLOW crystal prototype A2B6C_cF36_225_c_e_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_269971244632_000 | computation | Reference Data From Materials Project: {formula:KBi6ClO9,spaceGroup:Ia-3d,id:mp-557071} |
| RD_269973237469_000 | computation | Reference Data From Materials Project: {formula:Lu2FeS4,spaceGroup:P1,id:mp-675858} |
| RD_270000325099_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:C2/m,id:mp-849983} |
| RD_270007933743_000 | computation | AlTb in AFLOW crystal prototype AB2_oP12_62_c_2c (Co2Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_270012976876_000 | computation | Reference Data From Materials Project: {formula:LiCr3(P3O10)2,spaceGroup:C2ce,id:mp-850368} |
| RD_270015933896_000 | computation | Reference Data From Materials Project: {formula:LuRh3,spaceGroup:Pm-3m,id:mp-865802} |
| RD_270025787118_000 | computation | Reference Data From Materials Project: {formula:Cr3Ag8(IO6)2,spaceGroup:P6_3/m,id:mp-565996} |
| RD_270027409249_000 | computation | Reference Data From Materials Project: {formula:BaAl9Ni2,spaceGroup:P6/mmm,id:mp-12549} |
| RD_270028284875_000 | computation | NbSn 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_270030746909_000 | computation | Reference Data From Materials Project: {formula:UH3,spaceGroup:Pm-3n,id:mp-504970} |
| RD_270031590884_000 | computation | Reference Data From Materials Project: {formula:CoP2H17N4O9,spaceGroup:P2_1/c,id:mp-744527} |
| RD_270034336573_000 | computation | Reference Data From Materials Project: {formula:CeCo4B,spaceGroup:P6/mmm,id:mp-21878} |
| RD_270034680041_000 | computation | Reference Data From Materials Project: {formula:FeAs2,spaceGroup:Pmnn,id:mp-2008} |
| RD_270036912103_000 | computation | AlErNi in AFLOW crystal prototype A2B3C6_cI44_229_c_e_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_270053353735_000 | computation | Reference Data From Materials Project: {formula:SnPt3C,spaceGroup:Pm-3m,id:mp-20446} |
| RD_270072383404_000 | computation | Reference Data From Materials Project: {formula:Sb4Au(Xe2F11)2,spaceGroup:P-1,id:mp-554574} |
| RD_270079469637_000 | computation | HfSe in AFLOW crystal prototype AB3_mP8_11_e_3e (ZrSe3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_270083134738_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:P2_1/c,id:mp-566014} |
| RD_270093451784_000 | computation | CuFHO in AFLOW crystal prototype AB2C4D2_mC18_12_a_i_j_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_270100345953_000 | computation | Reference Data From Materials Project: {formula:Li6Mn5O12,spaceGroup:C2,id:mp-764759} |
| RD_270120831379_000 | computation | As 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_270137792453_000 | computation | Reference Data From Materials Project: {formula:MoO2,spaceGroup:C2/m,id:mp-714883} |
| RD_270144274074_000 | computation | Reference Data From Materials Project: {formula:NdZn,spaceGroup:Pm-3m,id:mp-1053} |
| RD_270144284693_000 | computation | Reference Data From Materials Project: {formula:Ca(PO3)2,spaceGroup:Cc,id:mp-561008} |
| RD_270149654357_000 | computation | Reference Data From Materials Project: {formula:In2Pt2O7,spaceGroup:Fd-3m,id:mp-755116} |
| RD_270153051592_000 | computation | Reference Data From Materials Project: {formula:KHSO4,spaceGroup:Pbca,id:mp-23800} |
| RD_270154134036_000 | computation | HfRh 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_270162823849_000 | computation | Reference Data From Materials Project: {formula:TaMn2Al,spaceGroup:Fm-3m,id:mp-867120} |
| RD_270168473547_000 | computation | AgOSiZn in AFLOW crystal prototype A2B4CD_mP16_7_2a_4a_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_270168582021_000 | computation | Reference Data From Materials Project: {formula:Fe2Si,spaceGroup:P-3m1,id:mp-22787} |
| RD_270169699646_000 | computation | Reference Data From Materials Project: {formula:BaAl9Fe2,spaceGroup:P6/mmm,id:mp-16483} |
| RD_270182315110_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(PO4)2,spaceGroup:P2_1/c,id:mp-31723} |
| RD_270193261327_000 | computation | CrTa 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_270194791256_000 | computation | Reference Data From Materials Project: {formula:Li2BiO3,spaceGroup:Cc,id:mp-769002} |
| RD_270194812879_000 | computation | KOZr in AFLOW crystal prototype A4B12C5_hP21_164_cd_2i_a2d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_270198830514_000 | computation | CRu 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_270199100932_000 | computation | Reference Data From Materials Project: {formula:Na2Zr(WO4)3,spaceGroup:I4_1,id:mp-566734} |
| RD_270200263658_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_270202609555_000 | computation | FNOXe in AFLOW crystal prototype A8B2C2D_oP52_62_2c3d_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_270219215112_000 | computation | Reference Data From Materials Project: {formula:Na6Be8O11,spaceGroup:P-1,id:mp-28559} |
| RD_270220426324_000 | computation | CdS 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_270222160114_000 | computation | Reference Data From Materials Project: {formula:Li3Ni2SnO6,spaceGroup:C2/m,id:mp-770486} |
| RD_270227937043_000 | computation | SSrYb in AFLOW crystal prototype A4BC2_oP28_62_4c_c_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_270230871472_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Fm3,id:mp-667273} |
| RD_270244096473_000 | computation | GeOZn in AFLOW crystal prototype AB3C_hR10_148_c_f_c (Ilmenite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_270268479625_000 | computation | Reference Data From Materials Project: {formula:Na8SnO6,spaceGroup:P6_3cm,id:mp-761931} |
| RD_270286082360_000 | computation | Reference Data From Materials Project: {formula:CeInPt,spaceGroup:P-62m,id:mp-640922} |
| RD_270290007218_000 | computation | AsRhTi in AFLOW crystal prototype ABC_oP12_62_c_c_c (metallic; Pt1Yb1Zn1, ICSD #159305). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_270299686645_000 | computation | FeOTe in AFLOW crystal prototype A2B9C3_oP56_62_d_c4d_cd. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_270299840761_000 | computation | AgFSb in AFLOW crystal prototype AB12C2_aP15_2_a_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_270303500897_000 | computation | AlCaN in AFLOW crystal prototype A2B3C4_oP72_19_4a_6a_8a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_270305568136_000 | computation | Reference Data From Materials Project: {formula:CsNd(PO3)4,spaceGroup:P2_1,id:mp-17605} |
| RD_270312096239_000 | computation | Reference Data From Materials Project: {formula:U2Ni12As7,spaceGroup:P-6,id:mp-865508} |
| RD_270316371239_000 | computation | FeP in AFLOW crystal prototype AB4_oC20_20_a_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_270323601119_000 | computation | Reference Data From Materials Project: {formula:Ta2S,spaceGroup:Pcam,id:mp-555935} |
| RD_270337188265_000 | computation | AsCdSi in AFLOW crystal prototype A2BC_tI16_122_d_a_b (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_270339017829_000 | computation | KOOs in AFLOW crystal prototype AB6C2_cF72_227_a_f_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_270358469507_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_270363936943_000 | computation | KOPU in AFLOW crystal prototype AB12C3D2_hR36_167_b_2f_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_270370559627_000 | computation | Reference Data From Materials Project: {formula:YbPmZn2,spaceGroup:Fm-3m,id:mp-865920} |
| RD_270379569292_000 | computation | CCsO in AFLOW crystal prototype AB4C4_tI18_121_a_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_270381451798_000 | computation | BrGdO in AFLOW crystal prototype ABC_tP6_129_c_c_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_270386253497_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_270398383661_000 | computation | BrCdRb in AFLOW crystal prototype A3BC_oP20_62_3c_c_c (NH4CdCl3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_270405222491_000 | computation | AgAsSe in AFLOW crystal prototype A7BC6_cP56_198_a2b_a_3ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_270405657972_000 | computation | Reference Data From Materials Project: {formula:Np(NiGe)2,spaceGroup:I4/mmm,id:mp-570073} |
| RD_270410700401_000 | computation | AsFMn in AFLOW crystal prototype A2B12C_tI60_122_c_3e_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_270411396939_000 | computation | IKO in AFLOW crystal prototype A2B4C9_hP30_194_f_abf_hk. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_270414372108_000 | computation | Reference Data From Materials Project: {formula:Cs2TlBiF6,spaceGroup:Fm-3m,id:mp-557664} |
| RD_270415300160_000 | computation | BrPdRb 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_270422595186_000 | computation | Reference Data From Materials Project: {formula:Li2CuNi(PO4)2,spaceGroup:P2_1/m,id:mp-767151} |
| RD_270423582365_000 | computation | Reference Data From Materials Project: {formula:Mn3CuO8,spaceGroup:R-3m,id:mp-771841} |
| RD_270427587099_000 | computation | MnOY in AFLOW crystal prototype A2B5C_oP32_55_eg_fghi_h (HoMn2O5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_270428317531_000 | computation | BrCsTb in AFLOW crystal prototype A9B3C2_hR28_167_ef_e_c (Cs3Tl2Cl9). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_270434388553_000 | computation | LuPdSn 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_270445081962_000 | computation | CeSe 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_270453985890_000 | computation | LiPd in AFLOW crystal prototype A15B4_cI76_220_ae_c (Cu15Si4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_270454740712_000 | computation | Reference Data From Materials Project: {formula:Ba4Bi3O11,spaceGroup:Cm2m,id:mp-755667} |
| RD_270455531776_000 | computation | Reference Data From Materials Project: {formula:Ti6Si2B,spaceGroup:P-62m,id:mp-11750} |
| RD_270464088925_000 | computation | Reference Data From Materials Project: {formula:Li9Mg12Fe(PO4)12,spaceGroup:P1,id:mp-745203} |
| RD_270464123522_000 | computation | Reference Data From Materials Project: {formula:TbGa3Os,spaceGroup:Pm-3m,id:mp-18462} |
| RD_270465975097_000 | computation | KMnO in AFLOW crystal prototype ABC4_oP24_62_c_c_2cd (Barite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_270468245892_000 | computation | Reference Data From Materials Project: {formula:Ni3H12C10NO6,spaceGroup:P-3,id:mp-565911} |
| RD_270474967170_000 | computation | Reference Data From Materials Project: {formula:SbPd2,spaceGroup:Ccm2_1,id:mp-542106} |
| RD_270485112219_000 | computation | BaGeO in AFLOW crystal prototype AB4C9_hP42_143_d_abc3d_9d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_270513816968_000 | computation | FeZr in AFLOW crystal prototype AB2_cF96_227_e_cf (NiTi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_270527957736_000 | computation | EuInPd in AFLOW crystal prototype ABC_oP12_62_c_c_c (metallic; Ca1Mg1Sn1, ICSD #42757). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_270539156208_000 | computation | BeFe 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_270553559434_000 | computation | ClCsU in AFLOW crystal prototype A6B2C_hP9_164_i_d_a (K2GeF6). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_270570415734_000 | computation | Reference Data From Materials Project: {formula:K4H4WC8(N4O)2,spaceGroup:Pnma,id:mp-735597} |
| RD_270578176078_000 | computation | Reference Data From Materials Project: {formula:VPPbO6,spaceGroup:P2_1/c,id:mp-542009} |
| RD_270580905372_000 | computation | AlCoPr in AFLOW crystal prototype A8B2C_oP44_55_ad5g2h_2h_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_270591533428_000 | computation | AlOY in AFLOW crystal prototype A2B9C4_mP60_14_2e_9e_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_270592632615_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_270596444034_000 | computation | CuI in AFLOW crystal prototype AB_hR4_166_c_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_270601492253_000 | computation | MnSi 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_270602003647_000 | computation | Reference Data From Materials Project: {formula:CaH16C4N8(ClO2)2,spaceGroup:P2_1/c,id:mp-735603} |
| RD_270612380017_000 | computation | Reference Data From Materials Project: {formula:Li32Ti13Cr3O48,spaceGroup:P1,id:mp-777496} |
| RD_270614209110_000 | computation | CZr 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_270636197213_000 | computation | Reference Data From Materials Project: {formula:Cd7(P2Cl3)2,spaceGroup:Pa3,id:mp-23476} |
| RD_270647471924_000 | computation | InNdPd in AFLOW crystal prototype ABC_hP9_189_f_g_bc (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_270648757319_000 | computation | OTi in AFLOW crystal prototype A7B4_aP22_2_7i_4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_270656097647_000 | computation | Reference Data From Materials Project: {formula:K2Zn3P4(HO3)4,spaceGroup:P2_1/c,id:mp-707310} |
| RD_270673484127_000 | computation | Reference Data From Materials Project: {formula:Na7Ga13,spaceGroup:R-3m,id:mp-571095} |
| RD_270702010373_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_270713854020_000 | computation | CuNaOP in AFLOW crystal prototype AB2C7D2_mC48_15_c_f_e3f_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_270717896904_000 | computation | Reference Data From Materials Project: {formula:Tm5Sb3,spaceGroup:Pcmn,id:mp-543052} |
| RD_270718610775_000 | computation | Hf 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_270719930959_000 | computation | Reference Data From Materials Project: {formula:BaZnSiO4,spaceGroup:P6_3,id:mp-561305} |
| RD_270741522550_000 | computation | Reference Data From Materials Project: {formula:LaMg2Cu9,spaceGroup:P6_3/mmc,id:mp-510643} |
| RD_270747787802_000 | computation | FeSe in AFLOW crystal prototype AB_hP4_194_a_c (metal-nitride; N1Ta1, ICSD #105123). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_270751654100_000 | computation | CCaO in AFLOW crystal prototype ABC3_hP90_179_ac_3b_a4c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_270766168151_000 | computation | Reference Data From Materials Project: {formula:In4(SnO4)3,spaceGroup:P1,id:mp-673669} |
| RD_270766430790_000 | computation | SeTi 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_270785996520_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:R3m,id:mp-581601} |
| RD_270788558027_000 | computation | BaCoOP in AFLOW crystal prototype ABC7D2_aP22_2_i_i_7i_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_270798391081_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ccmm,id:mp-560826} |
| RD_270799827083_000 | computation | BTi 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_270816039262_000 | computation | Reference Data From Materials Project: {formula:Sc2Co3Si,spaceGroup:P6_3/mmc,id:mp-27319} |
| RD_270848648245_000 | computation | Reference Data From Materials Project: {formula:TiZn3,spaceGroup:Pm-3m,id:mp-21289} |
| RD_270851349491_000 | computation | OSi in AFLOW crystal prototype A2B_oC24_20_abc_c (Orthorhombic Tridymite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_270851435146_000 | computation | GaGd in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_270856547961_000 | computation | FeOTi in AFLOW crystal prototype A2B5C_mC32_15_f_e2f_c (metal-oxide; Fe2O5Ti1, ICSD #24416). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_270856592839_000 | computation | Reference Data From Materials Project: {formula:Gd(HO)3,spaceGroup:P6_3/m,id:mp-24073} |
| RD_270856759159_000 | computation | GdSb in AFLOW crystal prototype A4B3_cI28_220_c_a (Th3P4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_270859064552_000 | computation | Reference Data From Materials Project: {formula:Cr3O8,spaceGroup:C2/m,id:mp-557959} |
| RD_270865747968_000 | computation | Reference Data From Materials Project: {formula:LiCo(CO)4,spaceGroup:P-43m,id:mp-18939} |
| RD_270866182535_000 | computation | Reference Data From Materials Project: {formula:LiNbAs2,spaceGroup:Cm,id:mp-676566} |
| RD_270869449806_000 | computation | NiSnY 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_270873344668_000 | computation | Reference Data From Materials Project: {formula:TiGePd,spaceGroup:Pmnb,id:mp-20268} |
| RD_270876754885_000 | computation | Reference Data From Materials Project: {formula:Na2Ca29ZrSi16(O7F2)8,spaceGroup:P1,id:mp-735808} |
| RD_270883007395_000 | computation | CCeIn 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_270895357788_000 | computation | NiScSi in AFLOW crystal prototype ABC3_oC20_65_g_h_2gh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_270896014627_000 | computation | Reference Data From Materials Project: {formula:Li3Cr3CuO8,spaceGroup:R-3m,id:mp-770587} |
| RD_270898474615_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Co3(TeO8)2,spaceGroup:P1,id:mp-769585} |
| RD_270926030033_000 | computation | BaDyORu in AFLOW crystal prototype A3BC9D2_hP30_194_bf_a_hk_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_270927872558_000 | computation | CFHINO in AFLOW crystal prototype A4B2C12DEF2_mC88_12_2j_j_6j_i_g_2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_270929159162_000 | computation | CaTl in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_270942458032_000 | computation | CMo 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_270965765711_000 | computation | GaLaO 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_270968334515_000 | computation | Reference Data From Materials Project: {formula:Na6Fe2As(CO4)4,spaceGroup:Fd3,id:mp-772200} |
| RD_270982735837_000 | computation | CrSb in AFLOW crystal prototype AB_hP4_194_a_c (metal-nitride; N1Ta1, ICSD #105123). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_271016670553_000 | computation | BrCaCs in AFLOW crystal prototype A3BC_cP5_221_c_b_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': 0} |
| RD_271025718955_000 | computation | CaLiOSi in AFLOW crystal prototype A2B2C13D5_aP44_2_2i_2i_13i_5i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_271045324475_000 | computation | Reference Data From Materials Project: {formula:ZnNi10P3,spaceGroup:P-3m1,id:mp-29884} |
| RD_271063574702_000 | computation | Reference Data From Materials Project: {formula:Eu3WO6,spaceGroup:Fm-3m,id:mp-770564} |
| RD_271076805377_000 | computation | Reference Data From Materials Project: {formula:LiMoS2,spaceGroup:P-1,id:mp-30248} |
| RD_271091038571_000 | computation | CeO 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_271091567370_000 | computation | HfOSr 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': 0} |
| RD_271092150678_000 | computation | Reference Data From Materials Project: {formula:Ag3AsSe3,spaceGroup:Pnma,id:mp-662599} |
| RD_271109226037_000 | computation | OsSiSm 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_271118593612_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:Pm,id:mp-770026} |
| RD_271122663267_000 | computation | FeOZn in AFLOW crystal prototype A2B4C_cF56_227_c_e_b (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_271123248789_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_271131668887_000 | computation | GeLaRh in AFLOW crystal prototype A2BC2_tI10_139_e_a_d (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_271133322372_000 | computation | OSi in AFLOW crystal prototype A2B_oC48_63_defg_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_271135002496_000 | computation | Reference Data From Materials Project: {formula:Co2OF3,spaceGroup:P1,id:mp-851263} |
| RD_271145344626_000 | computation | Reference Data From Materials Project: {formula:ZrBe13,spaceGroup:Fm-3c,id:mp-30445} |
| RD_271148437733_000 | computation | CHfSn in AFLOW crystal prototype AB2C_hP8_194_a_f_c (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_271151352572_000 | computation | Reference Data From Materials Project: {formula:Eu(MgGe)3,spaceGroup:Ccmm,id:mp-613838} |
| RD_271154843126_000 | computation | Reference Data From Materials Project: {formula:ZnFeH4O2F5,spaceGroup:I2mm,id:mp-763244} |
| RD_271159527617_000 | computation | LiNTe in AFLOW crystal prototype A8B2C_tI44_109_2abc_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': 0} |
| RD_271164860312_000 | computation | AsCr 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_271166843850_000 | computation | Reference Data From Materials Project: {formula:Pm2SiCu,spaceGroup:Fm-3m,id:mp-865547} |
| RD_271194934778_000 | computation | HLiOTe in AFLOW crystal prototype AB3C4D_mP18_11_e_ef_2ef_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_271215949949_000 | computation | Reference Data From Materials Project: {formula:CuH7C3SN3O4,spaceGroup:P2_1/c,id:mp-705524} |
| RD_271225917120_000 | computation | AuCaN in AFLOW crystal prototype AB2C_oC16_63_c_2c_c (metal-nitride; Au1Ca2N1, ICSD #85528). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_271227121285_000 | computation | AlCrEr in AFLOW crystal prototype A43B4C6_hP106_193_ghij2kl_bg_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_271227688462_000 | computation | DyGa in AFLOW crystal prototype A3B5_oP32_62_cd_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_271229631345_000 | computation | Reference Data From Materials Project: {formula:K2ReF6,spaceGroup:P-3m1,id:mp-7824} |
| RD_271232723410_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_271244388362_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_271248207246_000 | computation | FeLiOP in AFLOW crystal prototype ABC4D_oP28_62_c_a_2cd_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_271256762814_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3(CoO6)2,spaceGroup:Pbcn,id:mp-772468} |
| RD_271263081095_000 | computation | Reference Data From Materials Project: {formula:Nb2Br5,spaceGroup:Ccmm,id:mp-568616} |
| RD_271270354309_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Imcm,id:mp-560336} |
| RD_271279740374_000 | computation | AgCl in AFLOW crystal prototype AB_mP4_11_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_271280173915_000 | computation | NTi 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_271295485415_000 | computation | GeTe in AFLOW crystal prototype AB_hR2_160_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': 0} |
| RD_271298834112_000 | computation | Reference Data From Materials Project: {formula:SrRh2,spaceGroup:Fd-3m,id:mp-1328} |
| RD_271302750312_000 | computation | Reference Data From Materials Project: {formula:Tb(P3Ru)4,spaceGroup:Im3,id:mp-13245} |
| RD_271327173749_000 | computation | Reference Data From Materials Project: {formula:Ca(GaO2)2,spaceGroup:Pmnb,id:mp-4959} |
| RD_271341485291_000 | computation | Reference Data From Materials Project: {formula:Ba4Os6ClO18,spaceGroup:I23,id:mp-561099} |
| RD_271374416588_000 | computation | Reference Data From Materials Project: {formula:Na3Ni5O8,spaceGroup:C2/m,id:mp-764270} |
| RD_271375089496_000 | computation | IrTb 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_271381305501_000 | computation | Reference Data From Materials Project: {formula:ZnNi3C,spaceGroup:Pm-3m,id:mp-16290} |
| RD_271384414077_000 | computation | Reference Data From Materials Project: {formula:Li6V2OF11,spaceGroup:P1,id:mp-765834} |
| RD_271389635046_000 | computation | CoGeZr in AFLOW crystal prototype A6B6C_hP13_191_i_cde_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_271416309178_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_271417994222_000 | computation | Reference Data From Materials Project: {formula:KCdF3,spaceGroup:Pm-3m,id:mp-10175} |
| RD_271429676274_000 | computation | Reference Data From Materials Project: {formula:Sm3Al,spaceGroup:Pm-3m,id:mp-11222} |
| RD_271429801058_000 | computation | CeMgNi in AFLOW crystal prototype ABC4_cF24_216_a_c_e (metallic; In1Ni4Zr1, ICSD #59462). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_271436998595_000 | computation | Reference Data From Materials Project: {formula:Pm2LiIr,spaceGroup:Fm-3m,id:mp-861956} |
| RD_271441177793_000 | computation | CuO in AFLOW crystal prototype A2B_cP6_224_b_a (Cuprite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_271452990330_000 | computation | Reference Data From Materials Project: {formula:NbSbO4,spaceGroup:Pbnn,id:mp-3612} |
| RD_271458381632_000 | computation | KN in AFLOW crystal prototype AB3_tI16_140_c_ah. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_271469158940_000 | computation | AsCaFe in AFLOW crystal prototype A3BC4_oP32_62_3c_c_4c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_271472227152_000 | computation | Reference Data From Materials Project: {formula:HfFe2Sn,spaceGroup:Fm-3m,id:mp-866051} |
| RD_271479461499_000 | computation | Reference Data From Materials Project: {formula:VOF2,spaceGroup:P-1,id:mp-853149} |
| RD_271484213279_000 | computation | MgOV in AFLOW crystal prototype AB5C2_oC32_63_c_c2f_f (metal-oxide; Mg1O5V2, ICSD #50979). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_271492087789_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_271496249473_000 | computation | Reference Data From Materials Project: {formula:FeCoH18(CN2)6,spaceGroup:R-3,id:mp-505732} |
| RD_271498082231_000 | computation | SeSn in AFLOW crystal prototype AB_oP8_62_c_c (SnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_271504891317_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:Pnnm,id:mp-558014} |
| RD_271534448614_000 | computation | AlBa in AFLOW crystal prototype A5B3_hP16_194_fh_af. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_271539098274_000 | computation | Reference Data From Materials Project: {formula:KAgF3,spaceGroup:Pm-3m,id:mp-13819} |
| RD_271541797702_000 | computation | ClNiOTe in AFLOW crystal prototype A2B5C12D4_mC92_15_f_e2f_6f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_271543406339_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(Si2O5)2,spaceGroup:P2_1/c,id:mp-762571} |
| RD_271544529955_000 | computation | Reference Data From Materials Project: {formula:K2Mn(PSe3)2,spaceGroup:P2_1/c,id:mp-867228} |
| RD_271559903819_000 | computation | Reference Data From Materials Project: {formula:BMo2,spaceGroup:I4/mcm,id:mp-2501} |
| RD_271579929374_000 | computation | Reference Data From Materials Project: {formula:Ac2MgSn,spaceGroup:Fm-3m,id:mp-866103} |
| RD_271580760433_000 | computation | Reference Data From Materials Project: {formula:CsTiCoOF5,spaceGroup:Imma,id:mp-40502} |
| RD_271592990963_000 | computation | Reference Data From Materials Project: {formula:Co3(OF2)2,spaceGroup:P1,id:mp-849981} |
| RD_271612973680_000 | computation | Reference Data From Materials Project: {formula:Pr(NiSb)2,spaceGroup:I4/mmm,id:mp-568703} |
| RD_271613965607_000 | computation | PtS in AFLOW crystal prototype AB_tP4_131_c_e (PdO binary oxide (R. Friedrich), ICSD #26598). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_271615829686_000 | computation | GeLa in AFLOW crystal prototype AB_oC16_63_f_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_271618291376_000 | computation | Reference Data From Materials Project: {formula:MgAl6O10,spaceGroup:Cm,id:mp-531782} |
| RD_271620876463_000 | computation | AgOW in AFLOW crystal prototype A2B7C2_aP22_2_2i_7i_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_271629678972_000 | computation | Reference Data From Materials Project: {formula:TeO2,spaceGroup:P4_32_12,id:mp-2739} |
| RD_271638990826_000 | computation | Reference Data From Materials Project: {formula:Ni3OF5,spaceGroup:Pn2_1m,id:mp-763299} |
| RD_271652993493_000 | computation | AlSnSr in AFLOW crystal prototype A2B2C3_oI14_71_e_f_af (metallic; Al2Sn2Sr3, ICSD #9564). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_271653168149_000 | computation | InLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_271657068862_000 | computation | AlHKLi in AFLOW crystal prototype AB6C2D_hR20_166_ab_2h_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_271657189462_000 | computation | CsFTe in AFLOW crystal prototype AB5C_oP28_62_c_c2d_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_271660127141_000 | computation | Reference Data From Materials Project: {formula:HoGa3,spaceGroup:P6_3/mmc,id:mp-570953} |
| RD_271664974511_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P6_3/mmc,id:mp-868652} |
| RD_271669404070_000 | computation | Reference Data From Materials Project: {formula:Na(CuO)2,spaceGroup:P4_2/nmc,id:mp-760829} |
| RD_271680442044_000 | computation | Reference Data From Materials Project: {formula:Ba3Li2V2Cl4O7,spaceGroup:C2/m,id:mp-647476} |
| RD_271681156338_000 | computation | Reference Data From Materials Project: {formula:Cs3AlGe2O7,spaceGroup:C2/c,id:mp-561315} |
| RD_271687271073_000 | computation | ILaOsSr in AFLOW crystal prototype A12B6CD_hR20_148_2f_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': 2} |
| RD_271702191201_000 | computation | Reference Data From Materials Project: {formula:Ba3Ce2C5O15F2,spaceGroup:C2/m,id:mp-581090} |
| RD_271731930082_000 | computation | Reference Data From Materials Project: {formula:BaY2NiO5,spaceGroup:Immm,id:mp-19325} |
| RD_271736040000_000 | computation | Reference Data From Materials Project: {formula:LuZrRu2,spaceGroup:Fm-3m,id:mp-865434} |
| RD_271738123536_000 | computation | Reference Data From Materials Project: {formula:NbO,spaceGroup:Pm-3m,id:mp-2311} |
| RD_271744935289_000 | computation | Reference Data From Materials Project: {formula:NbOF3,spaceGroup:P2_12_12_1,id:mp-760762} |
| RD_271760866998_000 | computation | GdKOPd in AFLOW crystal prototype ABC3D_mC24_12_i_i_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': 2} |
| RD_271764073498_000 | computation | BIrNd in AFLOW crystal prototype A4B4C_tP18_86_g_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_271765296566_000 | computation | BrKZn in AFLOW crystal prototype A4B2C_mP14_11_2ef_2e_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_271774912793_000 | computation | Reference Data From Materials Project: {formula:TiZn2O4,spaceGroup:C2,id:mp-532524} |
| RD_271775483180_000 | computation | Reference Data From Materials Project: {formula:EuAg,spaceGroup:P1,id:mp-623782} |
| RD_271789829768_000 | computation | CLaO 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_271793252414_000 | computation | FeNRh in AFLOW crystal prototype A3BC_cP5_221_c_b_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_271808770771_000 | computation | GeMgNSr in AFLOW crystal prototype ABC4D3_oP36_52_c_d_2e_ce. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_271810406933_000 | computation | BrNaO in AFLOW crystal prototype ABC3_cP20_198_a_a_b (Sodium Chlorate). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_271816589848_000 | computation | Reference Data From Materials Project: {formula:CuH5C5NCl,spaceGroup:P2_1/c,id:mp-570040} |
| RD_271823089015_000 | computation | Reference Data From Materials Project: {formula:Be2CoIr,spaceGroup:Fm-3m,id:mp-867274} |
| RD_271826191818_000 | computation | Reference Data From Materials Project: {formula:Fe2C,spaceGroup:P6/mmm,id:mp-568503} |
| RD_271831719154_000 | computation | NiTi in AFLOW crystal prototype A3B_hP16_194_gh_ac (Ni3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_271833884110_000 | computation | Reference Data From Materials Project: {formula:Li3V(FeO3)2,spaceGroup:Ccm2_1,id:mp-764205} |
| RD_271853108470_000 | computation | Reference Data From Materials Project: {formula:NdGa3(BO3)4,spaceGroup:R32,id:mp-561187} |