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.
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| Reference Data | Data Method | Description |
|---|---|---|
| RD_967132656746_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-762960} |
| RD_967132797397_000 | computation | Reference Data From Materials Project: {formula:K2S,spaceGroup:Fm-3m,id:mp-1022} |
| RD_967181771512_000 | computation | Reference Data From Materials Project: {formula:Ce(SiPt)2,spaceGroup:P4/nmm,id:mp-22438} |
| RD_967197044846_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:P2_1/c,id:mp-768030} |
| RD_967204144140_000 | computation | Reference Data From Materials Project: {formula:Na5Fe2P2(CO7)2,spaceGroup:Pc,id:mp-769494} |
| RD_967208375580_000 | computation | Reference Data From Materials Project: {formula:LaPt3,spaceGroup:Pm-3m,id:mp-11487} |
| RD_967214708036_000 | computation | Reference Data From Materials Project: {formula:ThAu2,spaceGroup:P6/mmm,id:mp-1025} |
| RD_967220719282_000 | computation | Reference Data From Materials Project: {formula:Si2Ru,spaceGroup:Fm-3m,id:mp-12874} |
| RD_967243254142_000 | computation | Reference Data From Materials Project: {formula:Co2O3F,spaceGroup:C2mm,id:mp-778412} |
| RD_967249455850_000 | computation | MnPd in AFLOW crystal prototype A11B21_tP32_123_aejk_bcdfst. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_967287091622_000 | computation | Reference Data From Materials Project: {formula:Bi7RhBr8,spaceGroup:P2_1/c,id:mp-29516} |
| RD_967323184990_000 | computation | Reference Data From Materials Project: {formula:Yb4Si2S3O7,spaceGroup:I4_1/amd,id:mp-15509} |
| RD_967326593772_000 | computation | Reference Data From Materials Project: {formula:LiMn3(BO3)3,spaceGroup:P1,id:mp-850950} |
| RD_967326677388_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_485755527152_000 and ClusterEnergyAndForces_4atom_Si__TE_485755527152_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_967342782572_000 | computation | Reference Data From Materials Project: {formula:Ce(P3Ru)4,spaceGroup:Im3,id:mp-10069} |
| RD_967343869169_000 | computation | Reference Data From Materials Project: {formula:Eu4SrO5,spaceGroup:I4/m,id:mp-769800} |
| RD_967385962499_000 | computation | Reference Data From Materials Project: {formula:Rb2LiAsO4,spaceGroup:Cmc2_1,id:mp-14363} |
| RD_967404778309_000 | computation | Reference Data From Materials Project: {formula:Rb3ZnH5,spaceGroup:I4/mcm,id:mp-643651} |
| RD_967405110111_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:P2,id:mp-764511} |
| RD_967413007171_000 | computation | Reference Data From Materials Project: {formula:YbYRh2,spaceGroup:Fm-3m,id:mp-865429} |
| RD_967420957560_000 | computation | Reference Data From Materials Project: {formula:YbCu,spaceGroup:Pmcn,id:mp-1937} |
| RD_967423424095_000 | computation | Reference Data From Materials Project: {formula:In5B4Ir9,spaceGroup:P-62m,id:mp-570692} |
| RD_967428197692_000 | computation | Reference Data From Materials Project: {formula:Na21S7Cl(O14F3)2,spaceGroup:P31m,id:mp-680169} |
| RD_967440795389_000 | computation | Reference Data From Materials Project: {formula:Al2FeO4,spaceGroup:Fd-3m,id:mp-31801} |
| RD_967461718149_000 | computation | Reference Data From Materials Project: {formula:LiAgF4,spaceGroup:P2/m,id:mp-753209} |
| RD_967484164851_000 | computation | Reference Data From Materials Project: {formula:MnV2TeO7,spaceGroup:P-1,id:mp-651951} |
| RD_967485471559_000 | computation | Reference Data From Materials Project: {formula:Y6Ni20P13,spaceGroup:P-6,id:mp-541124} |
| RD_967506819339_000 | computation | Reference Data From Materials Project: {formula:Li8HfO6,spaceGroup:P6_3cm,id:mp-770645} |
| RD_967516551367_000 | computation | Reference Data From Materials Project: {formula:Mg3Nb6O11,spaceGroup:P-3m1,id:mp-505365} |
| RD_967523974444_000 | computation | Reference Data From Materials Project: {formula:AgH11C4(SO)3,spaceGroup:P2_1/c,id:mp-560182} |
| RD_967530491805_000 | computation | Reference Data From Materials Project: {formula:MoN,spaceGroup:Pm-3m,id:mp-13035} |
| RD_967533838192_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3V3(FeO8)2,spaceGroup:P1,id:mp-773674} |
| RD_967537619021_000 | computation | Reference Data From Materials Project: {formula:NaCa3UH16C3SO25F,spaceGroup:P-1,id:mp-707264} |
| RD_967538643098_000 | computation | Reference Data From Materials Project: {formula:LaMgNb2,spaceGroup:Fm-3m,id:mp-631336} |
| RD_967552445545_000 | computation | Reference Data From Materials Project: {formula:La2(ZnGe2)3,spaceGroup:Cmcm,id:mp-639526} |
| RD_967555340645_000 | computation | Reference Data From Materials Project: {formula:MnGaPt,spaceGroup:F-43m,id:mp-20269} |
| RD_967555524934_000 | computation | Reference Data From Materials Project: {formula:K2GaSb2,spaceGroup:Pcmn,id:mp-30077} |
| RD_967563450748_000 | computation | Reference Data From Materials Project: {formula:Li4MnNb2WO12,spaceGroup:P1,id:mp-771475} |
| RD_967575946904_000 | computation | Reference Data From Materials Project: {formula:Cd2(TeO3)3,spaceGroup:P2_1/c,id:mp-30941} |
| RD_967597775911_000 | computation | Reference Data From Materials Project: {formula:SnTe3O8,spaceGroup:Ia3,id:mp-12231} |
| RD_967607681367_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:P1,id:mp-777617} |
| RD_967615733233_000 | computation | Reference Data From Materials Project: {formula:Eu3ReO7,spaceGroup:Cmcm,id:mp-581427} |
| RD_967621732456_000 | computation | Reference Data From Materials Project: {formula:Ca(AlGe)2,spaceGroup:P-3m1,id:mp-3862} |
| RD_967624295893_000 | computation | Reference Data From Materials Project: {formula:GaNi,spaceGroup:Pm-3m,id:mp-1941} |
| RD_967642539124_000 | computation | Reference Data From Materials Project: {formula:Yb2S3,spaceGroup:Ia3,id:mp-619061} |
| RD_967708002479_000 | computation | Reference Data From Materials Project: {formula:Rb2In3,spaceGroup:I4/mmm,id:mp-571505} |
| RD_967709225297_000 | computation | Reference Data From Materials Project: {formula:Na2TeHSO5F3,spaceGroup:P2_1/c,id:mp-696485} |
| RD_967710003310_000 | computation | Reference Data From Materials Project: {formula:MnGaNi2,spaceGroup:C2/m,id:mp-604537} |
| RD_967721093331_000 | computation | Reference Data From Materials Project: {formula:TiCu3O4,spaceGroup:P2_1/c,id:mp-758229} |
| RD_967723265735_000 | computation | Reference Data From Materials Project: {formula:LuCd,spaceGroup:Pm-3m,id:mp-2217} |
| RD_967724819087_000 | computation | Reference Data From Materials Project: {formula:LiVBO4,spaceGroup:Pnma,id:mp-770028} |
| RD_967725968043_000 | computation | Reference Data From Materials Project: {formula:DySe,spaceGroup:P6_3mc,id:mp-7132} |
| RD_967749708936_000 | computation | Reference Data From Materials Project: {formula:V5SiB2,spaceGroup:I4/mcm,id:mp-10126} |
| RD_967762240333_000 | computation | Reference Data From Materials Project: {formula:CdAgSb,spaceGroup:F-43m,id:mp-542065} |
| RD_967766789020_000 | computation | Reference Data From Materials Project: {formula:HoSeClO3,spaceGroup:Pmnb,id:mp-23587} |
| RD_967769875354_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-761507} |
| RD_967775528315_000 | computation | Reference Data From Materials Project: {formula:Sr2IrO4,spaceGroup:I4_1/acd,id:mp-4998} |
| RD_967791987073_000 | computation | Reference Data From Materials Project: {formula:CrCuH18N6Cl5,spaceGroup:Fd-3c,id:mp-24013} |
| RD_967819974466_000 | computation | Reference Data From Materials Project: {formula:EuCdAu2,spaceGroup:Fm-3m,id:mp-866297} |
| RD_967820550297_000 | computation | Reference Data From Materials Project: {formula:Ba4Al2O7,spaceGroup:Ccme,id:mp-560978} |
| RD_967829438300_000 | computation | Reference Data From Materials Project: {formula:Na2CdO3,spaceGroup:C2/m,id:mp-754782} |
| RD_967836073869_000 | computation | Reference Data From Materials Project: {formula:TbPt2,spaceGroup:Fd-3m,id:mp-1697} |
| RD_967848002218_000 | computation | Reference Data From Materials Project: {formula:NbCu3Se4,spaceGroup:P-43m,id:mp-4043} |
| RD_967879033044_000 | computation | Reference Data From Materials Project: {formula:NaTiPO5,spaceGroup:P2_1/c,id:mp-6358} |
| RD_967883797109_000 | computation | Reference Data From Materials Project: {formula:Sc6N2O5,spaceGroup:C2/m,id:mp-755813} |
| RD_967889842456_000 | computation | Reference Data From Materials Project: {formula:Ca2MnFeSi4(HO3)5,spaceGroup:P-1,id:mp-735520} |
| RD_967900102255_000 | computation | Reference Data From Materials Project: {formula:Li6B3SbO9,spaceGroup:P2_1/c,id:mp-769411} |
| RD_967902206549_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Fm-3m,id:mp-600023} |
| RD_967904885973_000 | computation | FeSi in AFLOW crystal prototype AB2_oC48_64_df_2g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_967936501374_000 | computation | Reference Data From Materials Project: {formula:UTl2(TeO4)2,spaceGroup:P2_1/c,id:mp-560464} |
| RD_967941110784_000 | computation | Reference Data From Materials Project: {formula:Li2Ni4OF8,spaceGroup:Cc,id:mp-766659} |
| RD_967976927450_000 | computation | Reference Data From Materials Project: {formula:MgNb5O9,spaceGroup:P-3m1,id:mp-706269} |
| RD_967987414516_000 | computation | Reference Data From Materials Project: {formula:Yb2CdPd2,spaceGroup:P4/mbm,id:mp-4663} |
| RD_967995069468_000 | computation | Reference Data From Materials Project: {formula:BaLa2Cl8,spaceGroup:C2/c,id:mp-772886} |
| RD_968032918435_000 | computation | Reference Data From Materials Project: {formula:Li2MnCu(PO4)2,spaceGroup:P2_1/m,id:mp-766750} |
| RD_968036058700_000 | computation | Reference Data From Materials Project: {formula:Si2Os3C12(ClO2)6,spaceGroup:P-1,id:mp-648117} |
| RD_968052513411_000 | computation | OV in AFLOW crystal prototype A3B2_hR10_167_e_c (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_968056200082_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:P2/c,id:mp-776791} |
| RD_968068198900_000 | computation | Reference Data From Materials Project: {formula:Rb2ZnN12,spaceGroup:Pc2_1b,id:mp-569340} |
| RD_968091595373_000 | computation | Reference Data From Materials Project: {formula:Li4Co5NiO12,spaceGroup:C2/m,id:mp-772680} |
| RD_968100640260_000 | computation | Reference Data From Materials Project: {formula:AlAu4,spaceGroup:P2_13,id:mp-1490} |
| RD_968171257392_000 | computation | Reference Data From Materials Project: {formula:Pd(Se3Cl)2,spaceGroup:P2_1/c,id:mp-29469} |
| RD_968187499506_000 | computation | Reference Data From Materials Project: {formula:InPb2I5,spaceGroup:I4/mcm,id:mp-23520} |
| RD_968197808265_000 | computation | Reference Data From Materials Project: {formula:NaSr3NdTi5O15,spaceGroup:I-42m,id:mp-703275} |
| RD_968210681964_000 | computation | Reference Data From Materials Project: {formula:TiS3,spaceGroup:R3m,id:mp-559374} |
| RD_968223569372_000 | computation | Reference Data From Materials Project: {formula:Yb2AgGe,spaceGroup:Fm-3m,id:mp-865630} |
| RD_968227104830_000 | computation | Reference Data From Materials Project: {formula:Bi3Pt3O11,spaceGroup:Pn3,id:mp-560373} |
| RD_968238932524_000 | computation | Reference Data From Materials Project: {formula:LuNi2,spaceGroup:Fd-3m,id:mp-2130} |
| RD_968261231838_000 | computation | CsI in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_968264149432_000 | computation | Reference Data From Materials Project: {formula:LiNdTl2,spaceGroup:Fm-3m,id:mp-866019} |
| RD_968274304450_000 | computation | Reference Data From Materials Project: {formula:Li3V4O11F,spaceGroup:P1,id:mp-764208} |
| RD_968291958946_000 | computation | Reference Data From Materials Project: {formula:Li4Co3Cu2Sb3O16,spaceGroup:Cm,id:mp-763275} |
| RD_968301015426_000 | computation | Reference Data From Materials Project: {formula:NdTaO4,spaceGroup:C2/c,id:mp-4718} |
| RD_968303826336_000 | computation | Reference Data From Materials Project: {formula:Cd3(BO3)2,spaceGroup:Pnnm,id:mp-5560} |
| RD_968308222388_000 | computation | Reference Data From Materials Project: {formula:VO2F,spaceGroup:Cc,id:mp-764572} |
| RD_968309890402_000 | computation | CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_968314891795_000 | computation | Reference Data From Materials Project: {formula:PrSi2Ru,spaceGroup:P2_1/m,id:mp-31083} |
| RD_968315769444_000 | computation | Reference Data From Materials Project: {formula:LiV8F33,spaceGroup:P31c,id:mp-781739} |
| RD_968335376205_000 | computation | Reference Data From Materials Project: {formula:Lu5Ir2,spaceGroup:C2/c,id:mp-567963} |
| RD_968337956435_000 | computation | Reference Data From Materials Project: {formula:BaZn13,spaceGroup:Fm-3c,id:mp-672225} |
| RD_968338119665_000 | computation | Reference Data From Materials Project: {formula:Li2O2,spaceGroup:P6_3/mmc,id:mp-558312} |
| RD_968346367041_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P2_1/c,id:mp-868284} |
| RD_968348052223_000 | computation | Reference Data From Materials Project: {formula:NpSn3,spaceGroup:Pm-3m,id:mp-881} |
| RD_968362260435_000 | computation | Reference Data From Materials Project: {formula:Yb2In8Ir,spaceGroup:P4/mmm,id:mp-601846} |
| RD_968363738519_000 | computation | Reference Data From Materials Project: {formula:K2SmPCO7,spaceGroup:P2_1/m,id:mp-772845} |
| RD_968429076388_000 | computation | I in AFLOW crystal prototype A_tI2_139_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_968436955258_000 | computation | Reference Data From Materials Project: {formula:K2NaCrF6,spaceGroup:Fm-3m,id:mp-554252} |
| RD_968437757215_000 | computation | Reference Data From Materials Project: {formula:Na5P3(H3O4)4,spaceGroup:P-1,id:mp-703521} |
| RD_968442951099_000 | computation | Reference Data From Materials Project: {formula:La(ZnAs)3,spaceGroup:Pnma,id:mp-866648} |
| RD_968467617550_000 | computation | Reference Data From Materials Project: {formula:LiNiP2O7,spaceGroup:P-1,id:mp-767055} |
| RD_968468088551_000 | computation | Reference Data From Materials Project: {formula:Li2FeSiO4,spaceGroup:Pca2_1,id:mp-762545} |
| RD_968480767999_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:Cc,id:mp-766667} |
| RD_968485407605_000 | computation | Reference Data From Materials Project: {formula:Sr3CuPtO6,spaceGroup:C2/c,id:mp-6595} |
| RD_968532512610_000 | computation | Reference Data From Materials Project: {formula:TaNi3,spaceGroup:Pmnm,id:mp-891} |
| RD_968536733621_000 | computation | Reference Data From Materials Project: {formula:Cs2MnV2(BrO3)2,spaceGroup:Cmm2,id:mp-639397} |
| RD_968541508819_000 | computation | Reference Data From Materials Project: {formula:Cs3B12H12I,spaceGroup:R-3m,id:mp-643710} |
| RD_968542373337_000 | computation | Reference Data From Materials Project: {formula:Yb(FeGe)2,spaceGroup:I4/mmm,id:mp-20510} |
| RD_968546296547_000 | computation | Reference Data From Materials Project: {formula:Mg3Rh,spaceGroup:P6_3cm,id:mp-542429} |
| RD_968558760298_000 | computation | Reference Data From Materials Project: {formula:Sr2Sn(HO)8,spaceGroup:P2_1/c,id:mp-766178} |
| RD_968564296603_000 | computation | Reference Data From Materials Project: {formula:ErInPd,spaceGroup:P-62m,id:mp-4508} |
| RD_968565279140_000 | computation | Reference Data From Materials Project: {formula:HfAlPd2,spaceGroup:Fm-3m,id:mp-16501} |
| RD_968595089286_000 | computation | Reference Data From Materials Project: {formula:LiV9O22,spaceGroup:P2_1/m,id:mp-773986} |
| RD_968613233760_000 | computation | Reference Data From Materials Project: {formula:RbSm2CuSe4,spaceGroup:Cmcm,id:mp-16116} |
| RD_968619396705_000 | computation | Reference Data From Materials Project: {formula:FeCo3O8,spaceGroup:R-3m,id:mp-765922} |
| RD_968693331344_000 | computation | Reference Data From Materials Project: {formula:LuIr2,spaceGroup:Fd-3m,id:mp-1761} |
| RD_968746544681_000 | computation | Rb in AFLOW crystal prototype A_tI2_139_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_968772350499_000 | computation | Reference Data From Materials Project: {formula:Y2CdS4,spaceGroup:Fd-3m,id:mp-35785} |
| RD_968797312682_000 | computation | Reference Data From Materials Project: {formula:TiGePd,spaceGroup:P-62m,id:mp-16740} |
| RD_968808404031_000 | computation | Reference Data From Materials Project: {formula:YbKSiS4,spaceGroup:P2_1/m,id:mp-12376} |
| RD_968860028630_000 | computation | Reference Data From Materials Project: {formula:VAsRh,spaceGroup:Pmnb,id:mp-20395} |
| RD_968868501936_000 | computation | Reference Data From Materials Project: {formula:Rb2CeO3,spaceGroup:C2/m,id:mp-676666} |
| RD_968870896933_000 | computation | Reference Data From Materials Project: {formula:Pr(MnGe)2,spaceGroup:I4/mmm,id:mp-20542} |
| RD_968882041903_000 | computation | Reference Data From Materials Project: {formula:YMgRh2,spaceGroup:Fm-3m,id:mp-866165} |
| RD_968922504502_000 | computation | Reference Data From Materials Project: {formula:Si2H2O3,spaceGroup:P1,id:mp-627114} |
| RD_968948336247_000 | computation | Reference Data From Materials Project: {formula:Li(CO)2,spaceGroup:C2/m,id:mp-546920} |
| RD_968955698993_000 | computation | OV 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_968962466914_000 | computation | Reference Data From Materials Project: {formula:K2Ga3,spaceGroup:I4/mmm,id:mp-568052} |
| RD_968969344600_000 | computation | Reference Data From Materials Project: {formula:CaH6C2(NO)4,spaceGroup:P2_1/c,id:mp-720384} |
| RD_968987435697_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Cmcm,id:mp-761990} |
| RD_968992701138_000 | computation | Reference Data From Materials Project: {formula:Ce2Ni12P7,spaceGroup:P-6,id:mp-569521} |
| RD_968997497065_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:C2/m,id:mp-776670} |
| RD_969016402037_000 | computation | Reference Data From Materials Project: {formula:U2O5,spaceGroup:Pmcb,id:mp-647814} |
| RD_969029911950_000 | computation | Reference Data From Materials Project: {formula:U6Co12Ge4C,spaceGroup:Im-3m,id:mp-865440} |
| RD_969035371736_000 | computation | Reference Data From Materials Project: {formula:NaSr2In,spaceGroup:Fm-3m,id:mp-865124} |
| RD_969037229617_000 | computation | Reference Data From Materials Project: {formula:PrCoGe,spaceGroup:P4/nmm,id:mp-567712} |
| RD_969045930530_000 | computation | Reference Data From Materials Project: {formula:LiSb(TeO4)3,spaceGroup:P1,id:mp-759207} |
| RD_969057886410_000 | computation | Reference Data From Materials Project: {formula:Na3AuO3,spaceGroup:P4_2/mnm,id:mp-768915} |
| RD_969098527467_000 | computation | Reference Data From Materials Project: {formula:Ba2HoCu3O7,spaceGroup:Pmmm,id:mp-6616} |
| RD_969102327769_000 | computation | Al 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_969161959761_000 | computation | Reference Data From Materials Project: {formula:UNiSn,spaceGroup:F-43m,id:mp-672385} |
| RD_969163862765_000 | computation | Reference Data From Materials Project: {formula:CeMg2Ni9,spaceGroup:R-3m,id:mp-13505} |
| RD_969175312355_000 | computation | Reference Data From Materials Project: {formula:YbLuRh2,spaceGroup:Fm-3m,id:mp-865663} |
| RD_969198701904_000 | computation | Reference Data From Materials Project: {formula:Fe3NiN,spaceGroup:Pm-3m,id:mp-567703} |
| RD_969224300733_000 | computation | Reference Data From Materials Project: {formula:Li4CrCu3O8,spaceGroup:R-3m,id:mp-769959} |
| RD_969232304505_000 | computation | Reference Data From Materials Project: {formula:CuH4Pb2(ClO2)2,spaceGroup:P4mm,id:mp-643378} |
| RD_969249127470_000 | computation | Reference Data From Materials Project: {formula:Sn2Ir,spaceGroup:Fm-3m,id:mp-2083} |
| RD_969267841141_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4F,spaceGroup:P2_1nb,id:mp-762774} |
| RD_969271884123_000 | computation | Reference Data From Materials Project: {formula:La(FeP3)4,spaceGroup:Im3,id:mp-582295} |
| RD_969275677945_000 | computation | Reference Data From Materials Project: {formula:Lu2Pb2O7,spaceGroup:Fd-3m,id:mp-755375} |
| RD_969303750907_000 | computation | Reference Data From Materials Project: {formula:Na3P(SO)2,spaceGroup:Pcab,id:mp-558432} |
| RD_969307565691_000 | computation | Reference Data From Materials Project: {formula:LaP3(HO)6,spaceGroup:P-1,id:mp-740930} |
| RD_969320666214_000 | computation | Reference Data From Materials Project: {formula:Yb2MgSi2,spaceGroup:P4/mbm,id:mp-13357} |
| RD_969331848370_000 | computation | Reference Data From Materials Project: {formula:HfAlAu2,spaceGroup:Fm-3m,id:mp-10872} |
| RD_969337139476_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3CuO8,spaceGroup:R-3m,id:mp-763924} |
| RD_969368869914_000 | computation | Reference Data From Materials Project: {formula:Li4Ni3WO8,spaceGroup:R-3m,id:mp-770966} |
| RD_969373343658_000 | computation | Reference Data From Materials Project: {formula:TeAs,spaceGroup:Fm-3m,id:mp-10051} |
| RD_969376092024_000 | computation | Reference Data From Materials Project: {formula:Be3Cd4Si3SeO12,spaceGroup:P-43n,id:mp-16793} |
| RD_969419622564_000 | computation | Reference Data From Materials Project: {formula:RbAu3Se2,spaceGroup:P-3m1,id:mp-9385} |
| RD_969445797457_000 | computation | Reference Data From Materials Project: {formula:Sr2AlH7,spaceGroup:C2/c,id:mp-697977} |
| RD_969457272599_000 | computation | Reference Data From Materials Project: {formula:RbScAsO4F,spaceGroup:Pc2_1n,id:mp-15865} |
| RD_969458449182_000 | computation | Reference Data From Materials Project: {formula:K3CrO8,spaceGroup:I-42m,id:mp-18876} |
| RD_969460426365_000 | computation | Reference Data From Materials Project: {formula:TmRh2Pb,spaceGroup:Fm-3m,id:mp-865787} |
| RD_969471790586_000 | computation | Reference Data From Materials Project: {formula:Ba(MnSb)2,spaceGroup:I4/mmm,id:mp-567240} |
| RD_969480324292_000 | computation | Reference Data From Materials Project: {formula:Er2SiSeO4,spaceGroup:Pbcm,id:mp-17633} |
| RD_969486399986_000 | computation | Reference Data From Materials Project: {formula:Li3AgF4,spaceGroup:P1,id:mp-758861} |
| RD_969506361412_000 | computation | Reference Data From Materials Project: {formula:Tb2Ba4Cd3S10,spaceGroup:Cmc2_1,id:mp-17513} |
| RD_969519467297_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P2/m,id:mp-560708} |
| RD_969528060645_000 | computation | Reference Data From Materials Project: {formula:V6H4O13,spaceGroup:C2/m,id:mp-626607} |
| RD_969545324080_000 | computation | Reference Data From Materials Project: {formula:Li5Mn3Cr(PO4)4,spaceGroup:P1,id:mp-764909} |
| RD_969554352982_000 | computation | Reference Data From Materials Project: {formula:Tb2O3,spaceGroup:P-3m1,id:mp-13063} |
| RD_969556168060_000 | computation | Reference Data From Materials Project: {formula:Li8Ti7Nb6O30,spaceGroup:P3,id:mp-772997} |
| RD_969562612686_000 | computation | Reference Data From Materials Project: {formula:TaBe2,spaceGroup:Fd-3m,id:mp-2676} |
| RD_969572658015_000 | computation | Reference Data From Materials Project: {formula:SrZr4(PO4)6,spaceGroup:R-3,id:mp-555580} |
| RD_969583970539_000 | computation | Elastic constants of fcc Ni at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_969595591806_000 | computation | Reference Data From Materials Project: {formula:GdPt2,spaceGroup:Fd-3m,id:mp-1422} |
| RD_969620943962_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_969633622317_000 | computation | Reference Data From Materials Project: {formula:Pr2Co2I,spaceGroup:P6_3/mmc,id:mp-567727} |
| RD_969645804475_000 | computation | Reference Data From Materials Project: {formula:LiVP2HO8,spaceGroup:P1,id:mp-780482} |
| RD_969668544261_000 | computation | Reference Data From Materials Project: {formula:Co2CuO4,spaceGroup:Fd-3m,id:mp-34146} |
| RD_969715277185_000 | computation | Reference Data From Materials Project: {formula:Li4Nb2Fe3Te3O16,spaceGroup:P1,id:mp-765556} |
| RD_969755012734_000 | computation | Reference Data From Materials Project: {formula:YSnF7,spaceGroup:P2_1,id:mp-8945} |
| RD_969757691124_000 | computation | Reference Data From Materials Project: {formula:NdVSb3,spaceGroup:Pmab,id:mp-673854} |
| RD_969757897781_000 | computation | Reference Data From Materials Project: {formula:OsC3I2O3,spaceGroup:C2/m,id:mp-616196} |
| RD_969772554504_000 | computation | Reference Data From Materials Project: {formula:Sr2NdGaCu2O7,spaceGroup:I2cm,id:mp-541323} |
| RD_969794375084_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_969800686241_000 | computation | Reference Data From Materials Project: {formula:Li2V5B3O13,spaceGroup:P2_1/m,id:mp-772588} |
| RD_969805977108_000 | computation | Reference Data From Materials Project: {formula:Ce(BC)2,spaceGroup:P4/mbm,id:mp-20908} |
| RD_969808009504_000 | computation | Reference Data From Materials Project: {formula:Rb2ZnO2,spaceGroup:P2_1/c,id:mp-555977} |
| RD_969809644507_000 | computation | Reference Data From Materials Project: {formula:Mn6O11F,spaceGroup:C2mm,id:mp-782690} |
| RD_969825976926_000 | computation | Reference Data From Materials Project: {formula:HgSe,spaceGroup:F-43m,id:mp-820} |
| RD_969881105568_000 | computation | Reference Data From Materials Project: {formula:Eu(BS2)2,spaceGroup:P2_1/c,id:mp-510243} |
| RD_969919060653_000 | computation | Reference Data From Materials Project: {formula:NaSbCSO7,spaceGroup:P2_1,id:mp-768656} |
| RD_969919945388_000 | computation | Reference Data From Materials Project: {formula:NbSe2,spaceGroup:P6_3/mmc,id:mp-2207} |
| RD_969944402693_000 | computation | Reference Data From Materials Project: {formula:Li2VF6,spaceGroup:P1,id:mp-764375} |
| RD_969944535348_000 | computation | Reference Data From Materials Project: {formula:CaFe2P3HO12,spaceGroup:P2_1/c,id:mp-744240} |
| RD_969953824267_000 | computation | Reference Data From Materials Project: {formula:TaAgS3,spaceGroup:Cmcm,id:mp-5821} |
| RD_969958055959_000 | computation | Reference Data From Materials Project: {formula:Zr2Sb,spaceGroup:I4/mmm,id:mp-31379} |
| RD_969986909434_000 | computation | Reference Data From Materials Project: {formula:La3Ir3O11,spaceGroup:Pn3,id:mp-9612} |
| RD_969997030078_000 | computation | Reference Data From Materials Project: {formula:Li2MnCo(PO4)2,spaceGroup:P2_1/m,id:mp-769723} |
| RD_970009932183_000 | computation | Reference Data From Materials Project: {formula:Ca2AgPb,spaceGroup:Fm-3m,id:mp-864991} |
| RD_970014708835_000 | computation | SZn 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_970023090146_000 | computation | Reference Data From Materials Project: {formula:RbNdTe2,spaceGroup:R-3m,id:mp-5808} |
| RD_970036331750_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5O9F,spaceGroup:P1,id:mp-766866} |
| RD_970065081563_000 | computation | Reference Data From Materials Project: {formula:VPO5,spaceGroup:P4/nmm,id:mp-19000} |
| RD_970069321167_000 | computation | Reference Data From Materials Project: {formula:Li4Cr2P4H3O16,spaceGroup:P1,id:mp-774141} |
| RD_970070237974_000 | computation | Reference Data From Materials Project: {formula:LiHo2Tc,spaceGroup:Fm-3m,id:mp-867289} |
| RD_970099984824_000 | computation | Reference Data From Materials Project: {formula:Ag2O3,spaceGroup:Pn-3m,id:mp-11872} |
| RD_970101124148_000 | computation | Reference Data From Materials Project: {formula:VO2F,spaceGroup:Pnma,id:mp-764232} |
| RD_970118750911_000 | computation | Reference Data From Materials Project: {formula:US2,spaceGroup:P-62m,id:mp-2849} |
| RD_970125188255_000 | computation | Reference Data From Materials Project: {formula:Li2Mo(PO4)2,spaceGroup:Cc,id:mp-540435} |
| RD_970125321261_000 | computation | Reference Data From Materials Project: {formula:VZnSe2O7,spaceGroup:P2_1/c,id:mp-566895} |
| RD_970137796659_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2(NiO4)2,spaceGroup:C2/m,id:mp-763633} |
| RD_970140149940_000 | computation | Reference Data From Materials Project: {formula:PH6NO4,spaceGroup:I-42d,id:mp-23672} |
| RD_970169222701_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_970175647582_000 | computation | Reference Data From Materials Project: {formula:LaTa3O9,spaceGroup:C2/m,id:mp-757365} |
| RD_970200371146_000 | computation | Reference Data From Materials Project: {formula:MgTe,spaceGroup:F-43m,id:mp-13033} |
| RD_970200743596_000 | computation | Reference Data From Materials Project: {formula:CoSiO3,spaceGroup:Pcab,id:mp-699575} |
| RD_970204834911_000 | computation | Reference Data From Materials Project: {formula:Ca2Sb2O7,spaceGroup:Fd-3m,id:mp-14145} |
| RD_970215088687_000 | computation | Reference Data From Materials Project: {formula:DyRh3C,spaceGroup:Pm-3m,id:mp-15856} |
| RD_970236407708_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P-4n2,id:mp-558200} |
| RD_970258490514_000 | computation | Reference Data From Materials Project: {formula:Li2FeSiO5,spaceGroup:Pmc2_1,id:mp-763746} |
| RD_970260863830_000 | computation | Reference Data From Materials Project: {formula:LiFe2OF3,spaceGroup:Pbnm,id:mp-777695} |
| RD_970275583100_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Kr, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-612118) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_970294686469_000 | computation | Reference Data From Materials Project: {formula:SnP2O7,spaceGroup:P2_1/c,id:mp-757076} |
| RD_970318091242_000 | computation | Reference Data From Materials Project: {formula:H8C3(NO)3,spaceGroup:P2_1/c,id:mp-542782} |
| RD_970329689166_000 | computation | Reference Data From Materials Project: {formula:Li8VO5F,spaceGroup:P6_3,id:mp-868364} |
| RD_970341491978_000 | computation | Reference Data From Materials Project: {formula:SmCd,spaceGroup:Pm-3m,id:mp-572} |
| RD_970359201310_000 | computation | Reference Data From Materials Project: {formula:Li8Fe7Sn(PO4)12,spaceGroup:P1,id:mp-777579} |
| RD_970371906161_000 | computation | Reference Data From Materials Project: {formula:Li3Cu3TeO8,spaceGroup:R-3m,id:mp-772822} |
| RD_970386036016_000 | computation | Reference Data From Materials Project: {formula:AlPI8,spaceGroup:Pbn2_1,id:mp-568423} |
| RD_970392715395_000 | computation | Reference Data From Materials Project: {formula:Eu(Ni3S4)2,spaceGroup:R-3,id:mp-695771} |
| RD_970399406499_000 | computation | Reference Data From Materials Project: {formula:Th7Ni3,spaceGroup:P6_3mc,id:mp-30809} |
| RD_970401097960_000 | computation | Reference Data From Materials Project: {formula:NiH,spaceGroup:Fm-3m,id:mp-24719} |
| RD_970479256754_000 | computation | Reference Data From Materials Project: {formula:K2SrNi(NO2)6,spaceGroup:Fm3,id:mp-19374} |
| RD_970500280793_000 | computation | Reference Data From Materials Project: {formula:Mn2PO5,spaceGroup:Pnnm,id:mp-770547} |
| RD_970520420788_000 | computation | Reference Data From Materials Project: {formula:Li12MnCo3P4(CO7)4,spaceGroup:Pm,id:mp-767749} |
| RD_970528181054_000 | computation | Reference Data From Materials Project: {formula:BPO4,spaceGroup:P3_121,id:mp-11653} |
| RD_970530556963_000 | computation | Reference Data From Materials Project: {formula:Ce2InGe2,spaceGroup:P4/mbm,id:mp-20959} |
| RD_970530989204_000 | computation | Reference Data From Materials Project: {formula:Gd2TlCd,spaceGroup:Fm-3m,id:mp-866608} |
| RD_970534465670_000 | computation | Reference Data From Materials Project: {formula:Ti3As,spaceGroup:Pm-3n,id:mp-12071} |
| RD_970550388887_000 | computation | Reference Data From Materials Project: {formula:Li2V3FeO8,spaceGroup:R-3m,id:mp-773440} |
| RD_970563699088_000 | computation | Reference Data From Materials Project: {formula:YbBa2RuO6,spaceGroup:Fm-3m,id:mp-12730} |
| RD_970570713228_000 | computation | Reference Data From Materials Project: {formula:H5BrO2,spaceGroup:P1,id:mp-625572} |
| RD_970576914761_000 | computation | Reference Data From Materials Project: {formula:NdNO4,spaceGroup:Pmnb,id:mp-607711} |
| RD_970577240620_000 | computation | Reference Data From Materials Project: {formula:Li3Sb(PO4)2,spaceGroup:P2_1/c,id:mp-777071} |
| RD_970579662804_000 | computation | Reference Data From Materials Project: {formula:BiP2O7,spaceGroup:P2_1/c,id:mp-26594} |
| RD_970595989280_000 | computation | Reference Data From Materials Project: {formula:P2WO8,spaceGroup:C2/m,id:mp-687234} |
| RD_970603953585_000 | computation | Reference Data From Materials Project: {formula:Ba3Mg(SiO4)2,spaceGroup:P-3,id:mp-556703} |
| RD_970609952514_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_970615578565_000 | computation | Reference Data From Materials Project: {formula:Ba(FeS2)2,spaceGroup:I4/m,id:mp-27660} |
| RD_970631757656_000 | computation | Reference Data From Materials Project: {formula:TmGa3,spaceGroup:Pm-3m,id:mp-1603} |
| RD_970633633593_000 | computation | Reference Data From Materials Project: {formula:K3Ta2S11,spaceGroup:P2_1/c,id:mp-558967} |
| RD_970636069819_000 | computation | Reference Data From Materials Project: {formula:Li3VF6,spaceGroup:P-31m,id:mp-765499} |
| RD_970673257208_000 | computation | Reference Data From Materials Project: {formula:CoPO4,spaceGroup:P31c,id:mp-31532} |
| RD_970678398215_000 | computation | Reference Data From Materials Project: {formula:ThFe5,spaceGroup:P6/mmm,id:mp-2689} |
| RD_970679397353_000 | computation | Reference Data From Materials Project: {formula:Pd3PbC,spaceGroup:Pm-3m,id:mp-21031} |
| RD_970716310687_000 | computation | Reference Data From Materials Project: {formula:PrTl(MoO4)2,spaceGroup:Pcnb,id:mp-19490} |
| RD_970719334994_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_970721119598_000 | computation | Reference Data From Materials Project: {formula:Nd3Si2S8Br,spaceGroup:C2/c,id:mp-559237} |
| RD_970731829360_000 | computation | Reference Data From Materials Project: {formula:Fe6OF11,spaceGroup:Cm2m,id:mp-779354} |
| RD_970755936938_000 | computation | Reference Data From Materials Project: {formula:Ba4LaGe3SbSe13,spaceGroup:P2_1/c,id:mp-683936} |
| RD_970767453448_000 | computation | Reference Data From Materials Project: {formula:TlHg3,spaceGroup:Pm-3m,id:mp-11474} |
| RD_970789766040_000 | computation | Reference Data From Materials Project: {formula:BaAlSiH,spaceGroup:P3m1,id:mp-571093} |
| RD_970809782401_000 | computation | Reference Data From Materials Project: {formula:Li5Fe6(BO3)6,spaceGroup:Cm,id:mp-769424} |
| RD_970815087429_000 | computation | Reference Data From Materials Project: {formula:Zr32N17O39,spaceGroup:P1,id:mp-765235} |
| RD_970835819544_000 | computation | Reference Data From Materials Project: {formula:LiP,spaceGroup:P2_1/c,id:mp-9588} |
| RD_970840447556_000 | computation | Reference Data From Materials Project: {formula:LiNd9Mo16O35,spaceGroup:C2/m,id:mp-866762} |
| RD_970873010788_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Mn3Fe3O16,spaceGroup:P1,id:mp-770495} |
| RD_970897878607_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Co, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-54) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_970902168277_000 | computation | Reference Data From Materials Project: {formula:LiMnFeF6,spaceGroup:P321,id:mp-555001} |
| RD_970915323456_000 | computation | Reference Data From Materials Project: {formula:CuI,spaceGroup:F-43m,id:mp-22895} |
| RD_970921957368_000 | computation | OZn in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_970922191944_000 | computation | Reference Data From Materials Project: {formula:Cs3HoO3,spaceGroup:P2_1/c,id:mp-768211} |
| RD_970922698091_000 | computation | Reference Data From Materials Project: {formula:Li10Ge(PSe6)2,spaceGroup:P1,id:mp-721239} |
| RD_970936041943_000 | computation | Reference Data From Materials Project: {formula:Li3CaPCO7,spaceGroup:P2_1/m,id:mp-768169} |
| RD_971010908314_000 | computation | FeN in AFLOW crystal prototype A3B_mC16_5_3c_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_971027346977_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(PO4)2,spaceGroup:Cc,id:mp-540343} |
| RD_971034950953_000 | computation | Reference Data From Materials Project: {formula:Ba4Na(BN2)3,spaceGroup:Im-3m,id:mp-9705} |
| RD_971039901918_000 | computation | Reference Data From Materials Project: {formula:MnV4O12,spaceGroup:C2,id:mp-766904} |
| RD_971057052193_000 | computation | Reference Data From Materials Project: {formula:BiF3,spaceGroup:P-43m,id:mp-557466} |
| RD_971067642828_000 | computation | Reference Data From Materials Project: {formula:USnAu2,spaceGroup:Fm-3m,id:mp-30419} |
| RD_971072096964_000 | computation | Reference Data From Materials Project: {formula:LiSiNiO4,spaceGroup:Imma,id:mp-761324} |
| RD_971076436991_000 | computation | Reference Data From Materials Project: {formula:NaLi5Mn2P2(CO7)2,spaceGroup:P1,id:mp-773351} |
| RD_971106636044_000 | computation | Reference Data From Materials Project: {formula:KAl(MoO4)2,spaceGroup:P-3m1,id:mp-19352} |
| RD_971109080926_000 | computation | Reference Data From Materials Project: {formula:LiMo6Cl13,spaceGroup:P-1,id:mp-680167} |
| RD_971210110692_000 | computation | Reference Data From Materials Project: {formula:Y2S3,spaceGroup:P2_1/m,id:mp-541289} |
| RD_971223095409_000 | computation | Reference Data From Materials Project: {formula:Mg2V2O7,spaceGroup:P2_1/c,id:mp-566195} |
| RD_971228906239_000 | computation | Reference Data From Materials Project: {formula:LiAlSiH2O5,spaceGroup:P2_1cn,id:mp-604430} |
| RD_971233145639_000 | computation | Reference Data From Materials Project: {formula:Na3MgC2BrO6,spaceGroup:Fd-3m,id:mp-646116} |
| RD_971244491622_000 | computation | Reference Data From Materials Project: {formula:Cs9AlO4,spaceGroup:I4/mcm,id:mp-866492} |
| RD_971254372451_000 | computation | Reference Data From Materials Project: {formula:KNa2Li3Fe2(Si2O5)6,spaceGroup:P6/mcc,id:mp-19560} |
| RD_971303352252_000 | computation | Reference Data From Materials Project: {formula:LiVF6,spaceGroup:Pna2_1,id:mp-765122} |
| RD_971324570356_000 | computation | Reference Data From Materials Project: {formula:Y2Ru2O7,spaceGroup:Fd-3m,id:mp-20643} |
| RD_971355400088_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P-1,id:mp-767997} |
| RD_971357618261_000 | computation | Reference Data From Materials Project: {formula:Mg13Ir3,spaceGroup:R-3c,id:mp-16860} |
| RD_971383151050_000 | computation | Reference Data From Materials Project: {formula:RbH2N,spaceGroup:P2_1/m,id:mp-697144} |
| RD_971389625128_000 | computation | Reference Data From Materials Project: {formula:Dy3Ni7B2,spaceGroup:P6_3/mmc,id:mp-18399} |
| RD_971414069892_000 | computation | Reference Data From Materials Project: {formula:YSnAu2,spaceGroup:Fm-3m,id:mp-865514} |
| RD_971433516224_000 | computation | Reference Data From Materials Project: {formula:Th7Pt3,spaceGroup:P6_3mc,id:mp-569074} |
| RD_971447101963_000 | computation | Reference Data From Materials Project: {formula:NaCrAsCO7,spaceGroup:P2_1,id:mp-773138} |
| RD_971454985023_000 | computation | Reference Data From Materials Project: {formula:BaFeF5,spaceGroup:P2_1/c,id:mp-561191} |
| RD_971455271322_000 | computation | Reference Data From Materials Project: {formula:Cr2P2O7,spaceGroup:C2/c,id:mp-705599} |
| RD_971468848417_000 | computation | Reference Data From Materials Project: {formula:LuN,spaceGroup:Fm-3m,id:mp-1102} |
| RD_971470425964_000 | computation | Reference Data From Materials Project: {formula:MgP(HO)7,spaceGroup:Pbca,id:mp-23734} |
| RD_971477309831_000 | computation | Reference Data From Materials Project: {formula:SrAl12O19,spaceGroup:P6_3/mmc,id:mp-6995} |
| RD_971499838676_000 | computation | Reference Data From Materials Project: {formula:Na3CaAl3Si3SO16,spaceGroup:P1,id:mp-720222} |
| RD_971501774760_000 | computation | Reference Data From Materials Project: {formula:Be3Rh,spaceGroup:P6_3/mmc,id:mp-864894} |
| RD_971515347130_000 | computation | Reference Data From Materials Project: {formula:V2(SO4)3,spaceGroup:C2/c,id:mp-25724} |
| RD_971522244055_000 | computation | Reference Data From Materials Project: {formula:Fe3OF5,spaceGroup:P-1,id:mp-850757} |
| RD_971563225144_000 | computation | Reference Data From Materials Project: {formula:NaZnP3(H4O5)2,spaceGroup:Pbca,id:mp-24733} |
| RD_971595250293_000 | computation | Reference Data From Materials Project: {formula:YbDyRh2,spaceGroup:Fm-3m,id:mp-865751} |
| RD_971608421374_000 | computation | Reference Data From Materials Project: {formula:AcCl3,spaceGroup:P6_3/m,id:mp-27971} |
| RD_971612105671_000 | computation | Reference Data From Materials Project: {formula:Np(OF)2,spaceGroup:R-3m,id:mp-27986} |
| RD_971627913117_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:P2_1am,id:mp-763104} |
| RD_971636614500_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_971637958115_000 | computation | Reference Data From Materials Project: {formula:KU2F9,spaceGroup:Pbnm,id:mp-504555} |
| RD_971650999513_000 | computation | Reference Data From Materials Project: {formula:K2Pd3S4,spaceGroup:Fddd,id:mp-9910} |
| RD_971665288594_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P2_1/c,id:mp-773692} |
| RD_971678604794_000 | computation | Reference Data From Materials Project: {formula:K2H2RhCl5O,spaceGroup:Pcmn,id:mp-703299} |
| RD_971682523884_000 | computation | Reference Data From Materials Project: {formula:LiFeP4O13,spaceGroup:P1,id:mp-705398} |
| RD_971684381775_000 | computation | Reference Data From Materials Project: {formula:Er2H16S3O20,spaceGroup:C2/c,id:mp-766250} |
| RD_971703936943_000 | computation | He 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_971705124857_000 | computation | Reference Data From Materials Project: {formula:Nd3Ti3(SeO4)2,spaceGroup:P2_1/m,id:mp-18647} |
| RD_971707318367_000 | computation | Reference Data From Materials Project: {formula:BaSiTc2,spaceGroup:F-43m,id:mp-631504} |
| RD_971714453907_000 | computation | Reference Data From Materials Project: {formula:ScInCu4,spaceGroup:F-43m,id:mp-13240} |
| RD_971731459179_000 | computation | Reference Data From Materials Project: {formula:KTa(GeO3)3,spaceGroup:P-6c2,id:mp-540631} |
| RD_971755760703_000 | computation | Reference Data From Materials Project: {formula:Na5P3O10,spaceGroup:C2/c,id:mp-557529} |
| RD_971757778311_000 | computation | Reference Data From Materials Project: {formula:V2(OF)3,spaceGroup:P1,id:mp-773753} |
| RD_971761683729_000 | computation | Reference Data From Materials Project: {formula:TiIn2O5,spaceGroup:Pmnb,id:mp-505177} |
| RD_971767710932_000 | computation | Reference Data From Materials Project: {formula:Sm3Al5O12,spaceGroup:Ia-3d,id:mp-780370} |
| RD_971784383056_000 | computation | Reference Data From Materials Project: {formula:Li2VGeO5,spaceGroup:P4/nmm,id:mp-18809} |
| RD_971788457973_000 | computation | Reference Data From Materials Project: {formula:Ba(AsRh)2,spaceGroup:I4/mmm,id:mp-568113} |
| RD_971794088331_000 | computation | Reference Data From Materials Project: {formula:Hf3N2O3,spaceGroup:Cm,id:mp-754668} |
| RD_971807424485_000 | computation | Reference Data From Materials Project: {formula:LiV(SiO3)2,spaceGroup:P-1,id:mp-761603} |
| RD_971820315318_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_971898654794_000 | computation | Reference Data From Materials Project: {formula:Zr5SiSb3,spaceGroup:P6_3/mcm,id:mp-542816} |
| RD_971904475833_000 | computation | Reference Data From Materials Project: {formula:MoO2,spaceGroup:Pmnn,id:mp-715550} |
| RD_971910603551_000 | computation | I in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_971922908639_000 | computation | Reference Data From Materials Project: {formula:Ag(CO)2,spaceGroup:C2,id:mp-600237} |
| RD_971931973067_000 | computation | Reference Data From Materials Project: {formula:Eu(FeP)2,spaceGroup:I4/mmm,id:mp-20095} |
| RD_971972275976_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_654509395199_000 and ClusterEnergyAndForces_4atom_Si__TE_654509395199_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_971978913738_000 | computation | Reference Data From Materials Project: {formula:NbB2,spaceGroup:P6/mmm,id:mp-450} |
| RD_971988054159_000 | computation | Reference Data From Materials Project: {formula:Rb2WBr6,spaceGroup:Fm-3m,id:mp-29481} |
| RD_971989439139_000 | computation | Reference Data From Materials Project: {formula:FeCuS2,spaceGroup:I-42d,id:mp-3497} |
| RD_971991993037_000 | computation | Reference Data From Materials Project: {formula:DyNi5,spaceGroup:P6/mmm,id:mp-1179} |
| RD_972013213650_000 | computation | Reference Data From Materials Project: {formula:Li3Au,spaceGroup:Fm-3m,id:mp-11247} |
| RD_972026678790_000 | computation | Reference Data From Materials Project: {formula:CaBePO4F,spaceGroup:P2_1/c,id:mp-6899} |
| RD_972038108174_000 | computation | Al 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_972042485295_000 | computation | Reference Data From Materials Project: {formula:TaCr2,spaceGroup:Fd-3m,id:mp-2385} |
| RD_972042568200_000 | computation | Reference Data From Materials Project: {formula:AgF2,spaceGroup:P2_1/c,id:mp-7715} |
| RD_972059099303_000 | computation | Reference Data From Materials Project: {formula:FeGe4H24C8(S5N)2,spaceGroup:I-4,id:mp-736330} |
| RD_972060701828_000 | computation | Reference Data From Materials Project: {formula:RuBr3,spaceGroup:Pmnm,id:mp-23294} |
| RD_972069877431_000 | computation | Reference Data From Materials Project: {formula:FeAg(SeO3)2,spaceGroup:Pc2_1n,id:mp-704626} |
| RD_972075153335_000 | computation | Reference Data From Materials Project: {formula:Al2ZnTe4,spaceGroup:I-4,id:mp-7908} |
| RD_972092769342_000 | computation | Reference Data From Materials Project: {formula:Co2O3F,spaceGroup:C2mm,id:mp-780324} |
| RD_972114345849_000 | computation | Reference Data From Materials Project: {formula:K3Fe(CN)6,spaceGroup:Pcan,id:mp-621921} |
| RD_972143965329_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_972161011534_000 | computation | Reference Data From Materials Project: {formula:Dy(CrSi)2,spaceGroup:I4/mmm,id:mp-19909} |
| RD_972174178336_000 | computation | Reference Data From Materials Project: {formula:MnSbRh2,spaceGroup:P4/mmm,id:mp-571163} |
| RD_972177939323_000 | computation | Reference Data From Materials Project: {formula:Na5MoNO4,spaceGroup:Cmcm,id:mp-565866} |
| RD_972178394305_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(PO3)4,spaceGroup:P2_1/c,id:mp-762825} |
| RD_972181527827_000 | computation | Reference Data From Materials Project: {formula:K7LiSi8,spaceGroup:Pa3,id:mp-3949} |
| RD_972184211035_000 | computation | Reference Data From Materials Project: {formula:Fe2MoO4,spaceGroup:Imma,id:mp-33537} |
| RD_972193542728_000 | computation | Reference Data From Materials Project: {formula:Mn3Ni2Te3O16,spaceGroup:Cm,id:mp-775456} |
| RD_972216968666_000 | computation | Reference Data From Materials Project: {formula:Cd3(Pt3O4)10,spaceGroup:P2/m,id:mp-759817} |
| RD_972218611188_000 | computation | Bi 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_972220306717_000 | computation | SZn 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_972225823484_000 | computation | FeTi 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_972234225710_000 | computation | Reference Data From Materials Project: {formula:Ge5Ir4,spaceGroup:P-4c2,id:mp-541844} |
| RD_972245241411_000 | computation | Reference Data From Materials Project: {formula:NbP2NCl12,spaceGroup:C2/c,id:mp-570531} |
| RD_972253750578_000 | computation | Reference Data From Materials Project: {formula:Li2FeCo9O20,spaceGroup:P-1,id:mp-763473} |
| RD_972287682812_000 | computation | Reference Data From Materials Project: {formula:Tl2(SeO3)3,spaceGroup:P2_1/c,id:mp-553909} |
| RD_972306411936_000 | computation | Reference Data From Materials Project: {formula:VO2,spaceGroup:P-1,id:mp-636976} |
| RD_972310840268_000 | computation | Reference Data From Materials Project: {formula:LiHoIn2,spaceGroup:Fm-3m,id:mp-862676} |
| RD_972326862395_000 | computation | Reference Data From Materials Project: {formula:HfRh3,spaceGroup:Pm-3m,id:mp-1027} |
| RD_972337305258_000 | computation | Reference Data From Materials Project: {formula:MgFeRh2,spaceGroup:Fm-3m,id:mp-865187} |
| RD_972346013557_000 | computation | Reference Data From Materials Project: {formula:MnCuAs,spaceGroup:Pmnb,id:mp-20107} |
| RD_972363299385_000 | computation | Reference Data From Materials Project: {formula:Ca(Ga3Te5)2,spaceGroup:C2,id:mp-675750} |
| RD_972370644383_000 | computation | Reference Data From Materials Project: {formula:U3Sb4,spaceGroup:I-43d,id:mp-392} |
| RD_972381953316_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe(BO3)4,spaceGroup:P-1,id:mp-778566} |
| RD_972394517998_000 | computation | Reference Data From Materials Project: {formula:CrRh3,spaceGroup:Pm-3m,id:mp-12585} |
| RD_972399602559_000 | computation | Reference Data From Materials Project: {formula:Tb(GePd)2,spaceGroup:I4/mmm,id:mp-5351} |
| RD_972402146455_000 | computation | Reference Data From Materials Project: {formula:Ce3CuSnSe7,spaceGroup:P6_3,id:mp-542806} |
| RD_972416433675_000 | computation | Reference Data From Materials Project: {formula:Pr10US16,spaceGroup:P-4,id:mp-675336} |
| RD_972423588585_000 | computation | Reference Data From Materials Project: {formula:H48PtW6C8(NO)24,spaceGroup:R-3,id:mp-773991} |
| RD_972431309449_000 | computation | Reference Data From Materials Project: {formula:Na2TlSb,spaceGroup:Fm-3m,id:mp-866132} |
| RD_972437584045_000 | computation | Reference Data From Materials Project: {formula:Ba2SrWO6,spaceGroup:R-3,id:mp-19078} |
| RD_972443312548_000 | computation | Reference Data From Materials Project: {formula:Cs3Ga2F9,spaceGroup:P6_3cm,id:mp-556103} |
| RD_972456159218_000 | computation | Reference Data From Materials Project: {formula:Ba2GaGeN,spaceGroup:P2_1/m,id:mp-570245} |
| RD_972464846698_000 | computation | Reference Data From Materials Project: {formula:HfAl2,spaceGroup:P6_3/mmc,id:mp-12657} |
| RD_972488468738_000 | computation | Reference Data From Materials Project: {formula:Li5Ti3V2(PO4)6,spaceGroup:P1,id:mp-850911} |
| RD_972489702179_000 | computation | Reference Data From Materials Project: {formula:Li2Nb6NiO18,spaceGroup:P1,id:mp-769462} |
| RD_972498468323_000 | computation | Reference Data From Materials Project: {formula:Ce(SiIr)2,spaceGroup:I4/mmm,id:mp-4433} |
| RD_972508767610_000 | computation | Reference Data From Materials Project: {formula:Li4V2SiO8,spaceGroup:P2_1/c,id:mp-767451} |
| RD_972516509532_000 | computation | Reference Data From Materials Project: {formula:Na5SbO5,spaceGroup:C2,id:mp-759876} |
| RD_972517023042_000 | computation | Reference Data From Materials Project: {formula:CsCdBr3,spaceGroup:Pm-3m,id:mp-570231} |
| RD_972561756147_000 | computation | Reference Data From Materials Project: {formula:Gd3Y13O24,spaceGroup:P1,id:mp-766237} |
| RD_972568770714_000 | computation | Reference Data From Materials Project: {formula:Na6MgO4,spaceGroup:P4_2/nmc,id:mp-755084} |
| RD_972590970620_000 | computation | Reference Data From Materials Project: {formula:YbCsSe2,spaceGroup:P6_3/mmc,id:mp-12325} |
| RD_972601143328_000 | computation | Reference Data From Materials Project: {formula:CsLi(PO3)2,spaceGroup:F2dd,id:mp-560667} |
| RD_972607184076_000 | computation | Reference Data From Materials Project: {formula:Hf(ClO4)4,spaceGroup:Cc,id:mp-650960} |
| RD_972617936436_000 | computation | Reference Data From Materials Project: {formula:K2HS2NO6,spaceGroup:C2/c,id:mp-706912} |
| RD_972622982860_000 | computation | Reference Data From Materials Project: {formula:Eu2RbI5,spaceGroup:P2_1/c,id:mp-29612} |
| RD_972651572527_000 | computation | Reference Data From Materials Project: {formula:EuK2SiSe5,spaceGroup:P2_1/c,id:mp-628804} |
| RD_972663327065_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_972674744557_000 | computation | Cu in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_972680873044_000 | computation | Reference Data From Materials Project: {formula:VSnRh2,spaceGroup:Fm-3m,id:mp-570826} |
| RD_972684157304_000 | computation | Reference Data From Materials Project: {formula:CeTiGe,spaceGroup:P4/nmm,id:mp-19860} |
| RD_972689125253_000 | computation | Reference Data From Materials Project: {formula:Ba6Nb2Ir(ClO6)2,spaceGroup:P-3m1,id:mp-558113} |
| RD_972698397514_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_972731758167_000 | computation | Ni 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_972736522947_000 | computation | FeTi 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_972755474152_000 | computation | Reference Data From Materials Project: {formula:Ag2MoO4,spaceGroup:Fd-3m,id:mp-19318} |
| RD_972758533207_000 | computation | Reference Data From Materials Project: {formula:Be2PdPt,spaceGroup:Fm-3m,id:mp-864961} |
| RD_972760032973_000 | computation | Reference Data From Materials Project: {formula:K2NaTlF6,spaceGroup:Fm-3m,id:mp-13798} |
| RD_972794218066_000 | computation | Reference Data From Materials Project: {formula:FeP4,spaceGroup:C2/c,id:mp-570553} |
| RD_972799054139_000 | computation | Reference Data From Materials Project: {formula:Li2NiH12(SO7)2,spaceGroup:P2_1/c,id:mp-771658} |
| RD_972843157518_000 | computation | Reference Data From Materials Project: {formula:AlMo3,spaceGroup:Pm-3n,id:mp-259} |
| RD_972851143971_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_972879374981_000 | computation | Reference Data From Materials Project: {formula:NbTe4I,spaceGroup:P2_1/c,id:mp-505088} |
| RD_972902444474_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Cc,id:mp-694615} |
| RD_972904501257_000 | computation | Reference Data From Materials Project: {formula:CaSiO3,spaceGroup:Im3,id:mp-4356} |
| RD_972904930268_000 | computation | Reference Data From Materials Project: {formula:Na2FeNiF7,spaceGroup:Im2m,id:mp-566483} |
| RD_972937121033_000 | computation | Reference Data From Materials Project: {formula:LiTe(H3N)4,spaceGroup:P-1,id:mp-773582} |
| RD_972974366829_000 | computation | Reference Data From Materials Project: {formula:KMoPClO5,spaceGroup:P4/nmm,id:mp-566892} |
| RD_972986455648_000 | computation | Reference Data From Materials Project: {formula:V4FeCoO12,spaceGroup:C2,id:mp-771474} |
| RD_973000887741_000 | computation | Reference Data From Materials Project: {formula:Ag3I(NO3)2,spaceGroup:P2_12_12_1,id:mp-653562} |
| RD_973033180446_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_142414488895_000 and ClusterEnergyAndForces_3atom_Si__TE_142414488895_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_973045037469_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_973049222132_000 | computation | Reference Data From Materials Project: {formula:Mn3VSb2(PO4)6,spaceGroup:R3,id:mp-764734} |
| RD_973056115357_000 | computation | Reference Data From Materials Project: {formula:BaLuCo4O7,spaceGroup:P6_3mc,id:mp-19624} |
| RD_973060084630_000 | computation | Reference Data From Materials Project: {formula:TmAgPb,spaceGroup:P-62m,id:mp-20522} |
| RD_973068686525_000 | computation | Reference Data From Materials Project: {formula:Na13Zr7Si5P7O48,spaceGroup:P1,id:mp-695427} |
| RD_973073059679_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_183042451358_000 and ClusterEnergyAndForces_4atom_Si__TE_183042451358_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_973076103359_000 | computation | Reference Data From Materials Project: {formula:NaZnFe2(PO4)3,spaceGroup:P2_12_12_1,id:mp-566178} |
| RD_973076719119_000 | computation | Reference Data From Materials Project: {formula:TmAl2,spaceGroup:Fd-3m,id:mp-858} |
| RD_973079241307_000 | computation | Reference Data From Materials Project: {formula:PrGaO3,spaceGroup:Pm-3m,id:mp-9833} |
| RD_973096406297_000 | computation | Reference Data From Materials Project: {formula:Na4MoO5,spaceGroup:P-1,id:mp-505733} |
| RD_973109623516_000 | computation | Reference Data From Materials Project: {formula:Ag3PO4,spaceGroup:Pm-3n,id:mp-558154} |
| RD_973110568147_000 | computation | Reference Data From Materials Project: {formula:La23Mg4Rh7,spaceGroup:P6_3mc,id:mp-570297} |
| RD_973115970924_000 | computation | Reference Data From Materials Project: {formula:La2Th11O26,spaceGroup:P-1,id:mp-766253} |
| RD_973123425731_000 | computation | Reference Data From Materials Project: {formula:Rb4SiO4,spaceGroup:P-1,id:mp-755776} |
| RD_973127973772_000 | computation | Reference Data From Materials Project: {formula:Tb4Zn5Ge6,spaceGroup:Cmc2_1,id:mp-567401} |
| RD_973128625384_000 | computation | Reference Data From Materials Project: {formula:In2(Ni7B2)3,spaceGroup:Fm-3m,id:mp-21551} |
| RD_973141224446_000 | computation | Reference Data From Materials Project: {formula:KMoP2O7,spaceGroup:P2_1/c,id:mp-25058} |
| RD_973144595572_000 | computation | Reference Data From Materials Project: {formula:PmMgAg2,spaceGroup:Fm-3m,id:mp-862936} |
| RD_973149930967_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:R3,id:mp-704220} |
| RD_973154704312_000 | computation | Reference Data From Materials Project: {formula:ScTlO3,spaceGroup:Pbnm,id:mp-752429} |
| RD_973166332100_000 | computation | Reference Data From Materials Project: {formula:Sm4Sb3,spaceGroup:I-43d,id:mp-367} |
| RD_973166816854_000 | computation | AlNi in AFLOW crystal prototype A3B2_hP5_164_ad_d (Al3Ni2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_973169834896_000 | computation | Reference Data From Materials Project: {formula:FeCo,spaceGroup:Pm-3m,id:mp-2090} |
| RD_973171880656_000 | computation | Reference Data From Materials Project: {formula:Na3NO4,spaceGroup:Pcab,id:mp-560068} |
| RD_973174102801_000 | computation | Reference Data From Materials Project: {formula:Rb4NpS2ClO10,spaceGroup:P2/c,id:mp-558745} |
| RD_973175106640_000 | computation | Reference Data From Materials Project: {formula:Ca4P2O9,spaceGroup:P2_1,id:mp-5263} |
| RD_973182346498_000 | computation | Reference Data From Materials Project: {formula:TiGaPt,spaceGroup:P6_3/mmc,id:mp-22662} |
| RD_973235891616_000 | computation | Reference Data From Materials Project: {formula:BeGeRu2,spaceGroup:Fm-3m,id:mp-862713} |
| RD_973236500898_000 | computation | Reference Data From Materials Project: {formula:Li3AlN2,spaceGroup:Ia3,id:mp-13944} |
| RD_973238914367_000 | computation | Reference Data From Materials Project: {formula:Rb2H8O5,spaceGroup:Cc,id:mp-757144} |
| RD_973251412567_000 | computation | Reference Data From Materials Project: {formula:V3S,spaceGroup:P4_2/nbc,id:mp-555283} |
| RD_973258844262_000 | computation | Reference Data From Materials Project: {formula:ScAlCu2,spaceGroup:Fm-3m,id:mp-16497} |
| RD_973262175121_000 | computation | Reference Data From Materials Project: {formula:Mn3(BO3)2,spaceGroup:Pnnm,id:mp-19185} |
| RD_973270671025_000 | computation | Reference Data From Materials Project: {formula:VCo3,spaceGroup:P6/mmm,id:mp-680599} |
| RD_973271106364_000 | computation | Reference Data From Materials Project: {formula:Sr6Bi2O11,spaceGroup:P2_1/m,id:mp-766135} |
| RD_973280881047_000 | computation | Reference Data From Materials Project: {formula:ScGaIr2,spaceGroup:Fm-3m,id:mp-867916} |
| RD_973289606102_000 | computation | Reference Data From Materials Project: {formula:H6C2SBr2,spaceGroup:P2_1/c,id:mp-867563} |
| RD_973339265923_000 | computation | Reference Data From Materials Project: {formula:SrH2N2O5,spaceGroup:P2_1,id:mp-24456} |
| RD_973346212167_000 | computation | LaO in AFLOW crystal prototype A2B3_hP5_164_d_ad (La2O3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_973362475575_000 | computation | Reference Data From Materials Project: {formula:LiTmHg2,spaceGroup:Fm-3m,id:mp-861933} |
| RD_973369393891_000 | computation | Reference Data From Materials Project: {formula:BaCa2(PN2)6,spaceGroup:Pa3,id:mp-6404} |
| RD_973371903406_000 | computation | Reference Data From Materials Project: {formula:Y2C3,spaceGroup:I-43d,id:mp-1695} |
| RD_973378302145_000 | computation | Reference Data From Materials Project: {formula:HgS,spaceGroup:P3_221,id:mp-9252} |
| RD_973391013123_000 | computation | Reference Data From Materials Project: {formula:Rb2PO3F,spaceGroup:Pmnb,id:mp-6160} |
| RD_973401104000_000 | computation | Reference Data From Materials Project: {formula:Cr3Co(PO4)6,spaceGroup:R3,id:mp-761636} |
| RD_973406710884_000 | computation | Reference Data From Materials Project: {formula:Li2NiO2F,spaceGroup:P-3m1,id:mp-765006} |
| RD_973407671360_000 | computation | Reference Data From Materials Project: {formula:Ti17(NO4)6,spaceGroup:P2_1/m,id:mp-778999} |
| RD_973437560345_000 | computation | Reference Data From Materials Project: {formula:CaMg(CO3)2,spaceGroup:R-3,id:mp-6459} |
| RD_973438947170_000 | computation | Reference Data From Materials Project: {formula:CrTe(WO6)2,spaceGroup:P1,id:mp-775790} |
| RD_973450492417_000 | computation | Reference Data From Materials Project: {formula:V2(CuO2)5,spaceGroup:P2_1/c,id:mp-559440} |
| RD_973459534913_000 | computation | Reference Data From Materials Project: {formula:SrCaB5H2ClO10,spaceGroup:P1,id:mp-24705} |
| RD_973479622663_000 | computation | Reference Data From Materials Project: {formula:K5CuAs2,spaceGroup:P6_3/mmc,id:mp-14623} |
| RD_973495202480_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:P3_1,id:mp-777553} |
| RD_973528211415_000 | computation | Reference Data From Materials Project: {formula:Rb2MnF6,spaceGroup:P6_3mc,id:mp-558133} |
| RD_973536399592_000 | computation | Reference Data From Materials Project: {formula:Li3MnF5,spaceGroup:P4_1,id:mp-764278} |
| RD_973556624540_000 | computation | Reference Data From Materials Project: {formula:Na2Sn2O3,spaceGroup:I2_13,id:mp-761872} |
| RD_973570724960_000 | computation | Reference Data From Materials Project: {formula:Tl4GeS4,spaceGroup:Cc,id:mp-17207} |
| RD_973590749250_000 | computation | Reference Data From Materials Project: {formula:Mg3TcH7,spaceGroup:P6_3/mmc,id:mp-864942} |
| RD_973595018288_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)4,spaceGroup:P2_1/c,id:mp-763556} |
| RD_973595220769_000 | computation | Reference Data From Materials Project: {formula:CrPO4,spaceGroup:P2_1/c,id:mp-689963} |
| RD_973620486061_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Immm,id:mp-15078} |
| RD_973651480435_000 | computation | Reference Data From Materials Project: {formula:AcInTe2,spaceGroup:Fm-3m,id:mp-867112} |
| RD_973660799682_000 | computation | AlCo 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_973674398432_000 | computation | Reference Data From Materials Project: {formula:SrBiB,spaceGroup:F-43m,id:mp-631552} |
| RD_973696038252_000 | computation | Reference Data From Materials Project: {formula:Mn2Ni3P6WO24,spaceGroup:R3,id:mp-761703} |
| RD_973708300161_000 | computation | Reference Data From Materials Project: {formula:CoPH4ClO3,spaceGroup:Pbca,id:mp-744605} |
| RD_973719938843_000 | computation | Reference Data From Materials Project: {formula:MnInRh2,spaceGroup:Fm-3m,id:mp-864968} |
| RD_973726354213_000 | computation | Reference Data From Materials Project: {formula:NaLi2N,spaceGroup:P6/mmm,id:mp-570950} |
| RD_973729435857_000 | computation | Reference Data From Materials Project: {formula:CrCuS2,spaceGroup:R3m,id:mp-5862} |
| RD_973745263636_000 | computation | Reference Data From Materials Project: {formula:ZrSe2,spaceGroup:P-3m1,id:mp-2076} |
| RD_973754221821_000 | computation | Reference Data From Materials Project: {formula:AlTlF4,spaceGroup:P4/mmm,id:mp-5606} |
| RD_973770113860_000 | computation | Reference Data From Materials Project: {formula:LaCo8P5,spaceGroup:Pmnm,id:mp-504771} |
| RD_973776939637_000 | computation | Reference Data From Materials Project: {formula:LiNiO2,spaceGroup:C2/m,id:mp-866271} |
| RD_973780792634_000 | computation | Reference Data From Materials Project: {formula:NaCr2O4,spaceGroup:Pnam,id:mp-764681} |
| RD_973780826521_000 | computation | Reference Data From Materials Project: {formula:Fe4O5F3,spaceGroup:Ccmm,id:mp-763010} |
| RD_973789192362_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_973816277775_000 | computation | Reference Data From Materials Project: {formula:Ce2NiB10,spaceGroup:Pmcb,id:mp-21169} |
| RD_973823294527_000 | computation | Reference Data From Materials Project: {formula:Ba19(InN)9,spaceGroup:P1,id:mp-684007} |
| RD_973838245760_000 | computation | Reference Data From Materials Project: {formula:Li14Fe2S9,spaceGroup:P-3,id:mp-753585} |
| RD_973858557590_000 | computation | Reference Data From Materials Project: {formula:MoAs,spaceGroup:Pmnb,id:mp-9998} |
| RD_973900860482_000 | computation | Reference Data From Materials Project: {formula:CrCoGe,spaceGroup:P6_3/mmc,id:mp-10394} |
| RD_973931419416_000 | computation | Reference Data From Materials Project: {formula:Y2O3,spaceGroup:Pn-3m,id:mp-673247} |
| RD_973940836950_000 | computation | Reference Data From Materials Project: {formula:Li2HIO,spaceGroup:Pnma,id:mp-643069} |
| RD_973946144673_000 | computation | Reference Data From Materials Project: {formula:Li2Co3WO8,spaceGroup:Cc,id:mp-775180} |
| RD_973948596200_000 | computation | Reference Data From Materials Project: {formula:K3VPCO7,spaceGroup:P2_1/m,id:mp-770048} |
| RD_973974101665_000 | computation | Reference Data From Materials Project: {formula:Er2RuPd,spaceGroup:Fm-3m,id:mp-866281} |
| RD_973992942721_000 | computation | Reference Data From Materials Project: {formula:TiFe2Si,spaceGroup:Fm-3m,id:mp-866141} |
| RD_974016914595_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763219} |
| RD_974027453599_000 | computation | Reference Data From Materials Project: {formula:LuB6,spaceGroup:Pm-3m,id:mp-12660} |
| RD_974031573283_000 | computation | Reference Data From Materials Project: {formula:Li7Ni(O2F)2,spaceGroup:P1,id:mp-764412} |
| RD_974043855777_000 | computation | Reference Data From Materials Project: {formula:LiAgF4,spaceGroup:P2_1/c,id:mp-765191} |
| RD_974045193123_000 | computation | U in AFLOW crystal prototype A_oC4_63_c (alpha-Uranium). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_974084473830_000 | computation | Reference Data From Materials Project: {formula:Li4Co(SiO3)3,spaceGroup:C2,id:mp-763364} |
| RD_974089903267_000 | computation | Reference Data From Materials Project: {formula:Li2AlFeO4,spaceGroup:P2_1/c,id:mp-770698} |
| RD_974099008838_000 | computation | Reference Data From Materials Project: {formula:K2SbPCO7,spaceGroup:P2_1/m,id:mp-756981} |
| RD_974137066705_000 | computation | Reference Data From Materials Project: {formula:LiCa2Nb3O10,spaceGroup:P2_1/c,id:mp-766983} |
| RD_974144783423_000 | computation | Reference Data From Materials Project: {formula:Na2Ti2Sb2O,spaceGroup:I4/mmm,id:mp-6328} |
| RD_974155753162_000 | computation | Reference Data From Materials Project: {formula:AsH3C(SF2)3,spaceGroup:P-1,id:mp-759958} |
| RD_974162086662_000 | computation | Reference Data From Materials Project: {formula:NbCrN,spaceGroup:P4/nmm,id:mp-20133} |
| RD_974175926743_000 | computation | Reference Data From Materials Project: {formula:Li3TiCr3O8,spaceGroup:R-3m,id:mp-770070} |
| RD_974190565813_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3(FeO6)2,spaceGroup:Pbcn,id:mp-775129} |
| RD_974198854863_000 | computation | NO in AFLOW crystal prototype AB2_cI36_204_d_g (NO2 (Modern)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_974223095571_000 | computation | Reference Data From Materials Project: {formula:ZnF2,spaceGroup:P4_2/mnm,id:mp-1873} |
| RD_974229911551_000 | computation | Reference Data From Materials Project: {formula:NaNiF3,spaceGroup:Pbnm,id:mp-561480} |
| RD_974238048509_000 | computation | Reference Data From Materials Project: {formula:Rb2ZrS4,spaceGroup:Pcab,id:mp-558772} |
| RD_974241027814_000 | computation | SZn in AFLOW crystal prototype AB_hP48_156_8a8b8c_8a8b8c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_974251482849_000 | computation | Reference Data From Materials Project: {formula:CrPO4,spaceGroup:Ibmm,id:mp-19401} |
| RD_974252840849_000 | computation | Reference Data From Materials Project: {formula:Yb(AlGa)2,spaceGroup:I4/mmm,id:mp-573498} |
| RD_974256686545_000 | computation | Reference Data From Materials Project: {formula:MgTaZn,spaceGroup:F-43m,id:mp-631335} |
| RD_974260707791_000 | computation | Reference Data From Materials Project: {formula:LiMg149,spaceGroup:P-6m2,id:mp-866755} |
| RD_974302854825_000 | computation | Reference Data From Materials Project: {formula:K3Nb3(BO6)2,spaceGroup:P-62m,id:mp-15248} |
| RD_974312110695_000 | computation | Reference Data From Materials Project: {formula:Sr2CuBrO2,spaceGroup:R-3m,id:mp-552537} |
| RD_974330978798_000 | computation | Reference Data From Materials Project: {formula:Li4Ti4Mn4FeO18,spaceGroup:Pmcb,id:mp-775503} |
| RD_974336382471_000 | computation | Reference Data From Materials Project: {formula:TbCo2,spaceGroup:Fd-3m,id:mp-2265} |
| RD_974353817523_000 | computation | Reference Data From Materials Project: {formula:K2Be(CO2)4,spaceGroup:Pcmn,id:mp-557246} |
| RD_974375836194_000 | computation | Reference Data From Materials Project: {formula:Al3Fe2Si3,spaceGroup:P2_1/c,id:mp-29066} |
| RD_974379692767_000 | computation | Reference Data From Materials Project: {formula:La3Cu4(P2O)2,spaceGroup:I4/mmm,id:mp-6309} |
| RD_974391909993_000 | computation | Reference Data From Materials Project: {formula:Fe2(MoO4)3,spaceGroup:Pbna,id:mp-31766} |
| RD_974396446318_000 | computation | Reference Data From Materials Project: {formula:SrRuO3,spaceGroup:Pm-3m,id:mp-4346} |
| RD_974419983698_000 | computation | Reference Data From Materials Project: {formula:Li2Co2C2O7,spaceGroup:P2_1/c,id:mp-763346} |
| RD_974455055110_000 | computation | Reference Data From Materials Project: {formula:Sr17(Ta5S21)2,spaceGroup:P1,id:mp-532315} |
| RD_974464030497_000 | computation | Reference Data From Materials Project: {formula:Cu3As2H2PbO10,spaceGroup:C2/c,id:mp-721072} |
| RD_974488116497_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P1,id:mp-850456} |
| RD_974490590852_000 | computation | Reference Data From Materials Project: {formula:Na2Be(GeO3)2,spaceGroup:Fdd2,id:mp-554828} |
| RD_974524913326_000 | computation | Reference Data From Materials Project: {formula:NaHf2CuSe5,spaceGroup:Cmcm,id:mp-571189} |
| RD_974532746230_000 | computation | Reference Data From Materials Project: {formula:CaB6,spaceGroup:Pm-3m,id:mp-865} |
| RD_974538761968_000 | computation | Reference Data From Materials Project: {formula:Tb11O20,spaceGroup:P-1,id:mp-556069} |
| RD_974540165023_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_974552048449_000 | computation | Reference Data From Materials Project: {formula:NaCrS2,spaceGroup:P-3m1,id:mp-637292} |
| RD_974552821085_000 | computation | Reference Data From Materials Project: {formula:K3SnSb3,spaceGroup:P-1,id:mp-675476} |
| RD_974557632497_000 | computation | Reference Data From Materials Project: {formula:Sn2N2O,spaceGroup:P1,id:mp-758863} |
| RD_974596624908_000 | computation | Reference Data From Materials Project: {formula:LaTi6O12,spaceGroup:P-1,id:mp-675532} |
| RD_974636236645_000 | computation | Reference Data From Materials Project: {formula:Hg4As2O7,spaceGroup:Pbnm,id:mp-30929} |
| RD_974645288247_000 | computation | Reference Data From Materials Project: {formula:Eu,spaceGroup:P6_3/mmc,id:mp-21462} |
| RD_974652629062_000 | computation | Reference Data From Materials Project: {formula:V3(O2F)2,spaceGroup:P1,id:mp-853168} |
| RD_974665398677_000 | computation | Reference Data From Materials Project: {formula:Ag2HgI4,spaceGroup:I-4,id:mp-23485} |
| RD_974680028490_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-850942} |
| RD_974689841468_000 | computation | Reference Data From Materials Project: {formula:SrF2,spaceGroup:Fm-3m,id:mp-981} |
| RD_974699268654_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Pressure assumed to be standard; |
| RD_974719698082_000 | computation | Reference Data From Materials Project: {formula:Na2UO4,spaceGroup:Pbca,id:mp-17560} |
| RD_974724792685_000 | computation | Reference Data From Materials Project: {formula:CaU(PO4)2,spaceGroup:Pcmn,id:mp-9360} |
| RD_974736674675_000 | computation | Reference Data From Materials Project: {formula:AcCdAg2,spaceGroup:Fm-3m,id:mp-867338} |
| RD_974752693839_000 | computation | Reference Data From Materials Project: {formula:K4Sr(SiO3)3,spaceGroup:C2cm,id:mp-560535} |
| RD_974755579057_000 | computation | Reference Data From Materials Project: {formula:YbAl3,spaceGroup:Pm-3m,id:mp-1259} |
| RD_974779893958_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3OF8,spaceGroup:P1,id:mp-764336} |
| RD_974788204381_000 | computation | Reference Data From Materials Project: {formula:Li2CoSiO4,spaceGroup:P2_1nm,id:mp-767128} |
| RD_974801727582_000 | computation | Reference Data From Materials Project: {formula:H16C3NF7,spaceGroup:P6_3,id:mp-558970} |
| RD_974806719758_000 | computation | Reference Data From Materials Project: {formula:Rb4TmI6,spaceGroup:R-3c,id:mp-568627} |
| RD_974852135902_000 | computation | Reference Data From Materials Project: {formula:Mg3B7ClO13,spaceGroup:F-43c,id:mp-23617} |
| RD_974887400947_000 | computation | Reference Data From Materials Project: {formula:Y2MgNi2,spaceGroup:P4/mbm,id:mp-754185} |
| RD_974890998968_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Nb2Ni3O16,spaceGroup:Cm,id:mp-762396} |
| RD_974893212158_000 | computation | Reference Data From Materials Project: {formula:NiAsSe,spaceGroup:P2_13,id:mp-10846} |
| RD_974899915670_000 | computation | Reference Data From Materials Project: {formula:Al2Co3(SiO4)3,spaceGroup:Ia-3d,id:mp-19552} |
| RD_974908786164_000 | computation | Reference Data From Materials Project: {formula:BaY2O4,spaceGroup:Pmnb,id:mp-3952} |
| RD_974941124381_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2F9,spaceGroup:P1,id:mp-767205} |
| RD_974944513196_000 | computation | Reference Data From Materials Project: {formula:Tm2Zn17,spaceGroup:R-3m,id:mp-30714} |
| RD_974966467811_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_145186784279_000 and ClusterEnergyAndForces_5atom_Si__TE_145186784279_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_974970195588_000 | computation | Reference Data From Materials Project: {formula:P4(SO2)3,spaceGroup:P2_1/c,id:mp-29007} |
| RD_974971948041_000 | computation | Reference Data From Materials Project: {formula:Li2ZrFe(PO4)3,spaceGroup:Pbn2_1,id:mp-767488} |
| RD_974973521647_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_974976523529_000 | computation | Reference Data From Materials Project: {formula:Ti6Al16Ni7,spaceGroup:Fm-3m,id:mp-865235} |
| RD_974988731088_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:Cm,id:mp-551437} |
| RD_974989780928_000 | computation | Reference Data From Materials Project: {formula:K3BrO,spaceGroup:Pm-3m,id:mp-28166} |
| RD_975045175853_000 | computation | Reference Data From Materials Project: {formula:Cs3Mo5P6O25,spaceGroup:P31c,id:mp-652144} |
| RD_975065022626_000 | computation | Reference Data From Materials Project: {formula:LiIO3,spaceGroup:P6_322,id:mp-545343} |
| RD_975083331019_000 | computation | Reference Data From Materials Project: {formula:Li3La2H6(N3O10)3,spaceGroup:P2_13,id:mp-722330} |
| RD_975096646721_000 | computation | Reference Data From Materials Project: {formula:DySi2Ni,spaceGroup:Cmcm,id:mp-4171} |
| RD_975121301082_000 | computation | Reference Data From Materials Project: {formula:CeBPt2,spaceGroup:P6_222,id:mp-10468} |
| RD_975135880258_000 | computation | Reference Data From Materials Project: {formula:Tl2Pb2O7,spaceGroup:Fd-3m,id:mp-755108} |
| RD_975143800961_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)3,spaceGroup:P-6c2,id:mp-868442} |
| RD_975150735262_000 | computation | Reference Data From Materials Project: {formula:V3O2F5,spaceGroup:Pnma,id:mp-765012} |
| RD_975180821574_000 | computation | FeW in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_975184126278_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_499980163061_000 and ClusterEnergyAndForces_6atom_Si__TE_499980163061_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_975185196130_000 | computation | Reference Data From Materials Project: {formula:NiBiPO5,spaceGroup:P2_1/c,id:mp-566944} |
| RD_975190519128_000 | computation | Reference Data From Materials Project: {formula:FeHO2,spaceGroup:P3m1,id:mp-774147} |
| RD_975258405773_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_318370255789_000 and ClusterEnergyAndForces_4atom_Si__TE_318370255789_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_975261141991_000 | computation | Reference Data From Materials Project: {formula:La6Cu6O17,spaceGroup:P312,id:mp-766360} |
| RD_975270327329_000 | computation | CoTi 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_975274245942_000 | computation | Reference Data From Materials Project: {formula:VCu3Se4,spaceGroup:P-43m,id:mp-21855} |
| RD_975297159112_000 | computation | Reference Data From Materials Project: {formula:Pr5O9,spaceGroup:P2_1/c,id:mp-583714} |
| RD_975309556132_000 | computation | Reference Data From Materials Project: {formula:PuBiPd2,spaceGroup:Fm-3m,id:mp-861726} |
| RD_975313139451_000 | computation | Reference Data From Materials Project: {formula:VBiO3,spaceGroup:Pbnm,id:mp-772488} |
| RD_975318523236_000 | computation | Reference Data From Materials Project: {formula:Al2Si2H4O9,spaceGroup:Cc,id:mp-698132} |
| RD_975327632331_000 | computation | Reference Data From Materials Project: {formula:CaMg(SiO3)2,spaceGroup:C2/c,id:mp-6766} |
| RD_975367508934_000 | computation | Reference Data From Materials Project: {formula:Li10Fe3Co2Ni3O16,spaceGroup:P1,id:mp-779868} |
| RD_975368909018_000 | computation | Reference Data From Materials Project: {formula:Nb4VO12,spaceGroup:P1,id:mp-767656} |
| RD_975401330272_000 | computation | Reference Data From Materials Project: {formula:V4FeNiO12,spaceGroup:C2,id:mp-771721} |
| RD_975409853928_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2(SO4)3,spaceGroup:Pbcn,id:mp-778400} |
| RD_975410122997_000 | computation | CaSi in AFLOW crystal prototype AB2_tI12_141_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': 0} |
| RD_975413773890_000 | computation | Reference Data From Materials Project: {formula:Ga2HgTe4,spaceGroup:P1,id:mp-675792} |
| RD_975414571340_000 | computation | Reference Data From Materials Project: {formula:Ca4Mg3H14,spaceGroup:P-62m,id:mp-643070} |
| RD_975419145580_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3FeO8,spaceGroup:Cc,id:mp-775335} |
| RD_975432581294_000 | computation | Reference Data From Materials Project: {formula:Ta2Zn3O8,spaceGroup:C2/c,id:mp-28251} |
| RD_975455552175_000 | computation | Reference Data From Materials Project: {formula:Zn3TeAs2Pb3O14,spaceGroup:P321,id:mp-558298} |
| RD_975455641046_000 | computation | Reference Data From Materials Project: {formula:Ga(BiCl)4,spaceGroup:P6_3,id:mp-569237} |
| RD_975458106389_000 | computation | Reference Data From Materials Project: {formula:Li2Mn5(FeO6)2,spaceGroup:P2_1,id:mp-762813} |
| RD_975461622414_000 | computation | Reference Data From Materials Project: {formula:LiCrP2O7,spaceGroup:P-1,id:mp-31642} |
| RD_975476500573_000 | computation | Reference Data From Materials Project: {formula:RbBr,spaceGroup:Fm-3m,id:mp-22867} |
| RD_975484138401_000 | computation | Reference Data From Materials Project: {formula:EuAl2,spaceGroup:Fd-3m,id:mp-20111} |
| RD_975484672975_000 | computation | Reference Data From Materials Project: {formula:In2CoS4,spaceGroup:Fd-3m,id:mp-21173} |
| RD_975495942762_000 | computation | Reference Data From Materials Project: {formula:Ca2Bi10O17,spaceGroup:Cm,id:mp-766275} |
| RD_975506723966_000 | computation | Reference Data From Materials Project: {formula:TlCoAs2,spaceGroup:Fm-3m,id:mp-631563} |
| RD_975507644094_000 | computation | Reference Data From Materials Project: {formula:NaH3O2,spaceGroup:Pcab,id:mp-24193} |
| RD_975514400994_000 | computation | Reference Data From Materials Project: {formula:GdIn3,spaceGroup:Pm-3m,id:mp-20258} |
| RD_975516227808_000 | computation | Reference Data From Materials Project: {formula:YGaRh2,spaceGroup:Fm-3m,id:mp-866156} |
| RD_975520873429_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_976168089068_000 and ClusterEnergyAndForces_6atom_Si__TE_976168089068_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_975532326550_000 | computation | Reference Data From Materials Project: {formula:Rb2Cu2(MoO4)3,spaceGroup:C2/c,id:mp-652224} |
| RD_975548679447_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2(SiO3)3,spaceGroup:Pnma,id:mp-849469} |
| RD_975557966942_000 | computation | Reference Data From Materials Project: {formula:LiTi2O4,spaceGroup:P6_3mc,id:mp-776170} |
| RD_975564239419_000 | computation | Reference Data From Materials Project: {formula:Mg3(HO2)2,spaceGroup:P-3m1,id:mp-30243} |
| RD_975581880311_000 | computation | Reference Data From Materials Project: {formula:ScRu,spaceGroup:Pm-3m,id:mp-30867} |
| RD_975583750953_000 | computation | Reference Data From Materials Project: {formula:CoF3,spaceGroup:Pm-3m,id:mp-559435} |
| RD_975602720734_000 | computation | Reference Data From Materials Project: {formula:CsErO2,spaceGroup:P6_3/mmc,id:mp-754055} |
| RD_975636494220_000 | computation | Reference Data From Materials Project: {formula:CeSiRh2,spaceGroup:Ccmm,id:mp-31078} |
| RD_975644463495_000 | computation | Reference Data From Materials Project: {formula:K2ZnBr4,spaceGroup:P2_1,id:mp-23535} |
| RD_975687480883_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P2_1/c,id:mp-850085} |
| RD_975692271707_000 | computation | Reference Data From Materials Project: {formula:Sr3Sb4S9,spaceGroup:P2_1nb,id:mp-29295} |
| RD_975693130970_000 | computation | Reference Data From Materials Project: {formula:AcAgTe2,spaceGroup:Fm-3m,id:mp-867311} |
| RD_975700315485_000 | computation | Reference Data From Materials Project: {formula:Ba4Nd4Zn3PtO15,spaceGroup:P6_3mc,id:mp-9837} |
| RD_975706346264_000 | computation | Mo in AFLOW crystal prototype A_hP1_191_a (Simple Hexagonal Lattice). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_975741489284_000 | computation | Reference Data From Materials Project: {formula:YCuPbS3,spaceGroup:Pmnb,id:mp-542802} |
| RD_975782620670_000 | computation | Reference Data From Materials Project: {formula:Sr5Cd3,spaceGroup:I4/mcm,id:mp-542484} |
| RD_975792858074_000 | computation | Reference Data From Materials Project: {formula:CsK4TlO4,spaceGroup:Pcab,id:mp-562074} |
| RD_975829428033_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:Pnma,id:mp-752754} |
| RD_975839790609_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3Sn(PO4)6,spaceGroup:R3,id:mp-772416} |
| RD_975864985774_000 | computation | Reference Data From Materials Project: {formula:Ca5Sb3,spaceGroup:P6_3/mcm,id:mp-12467} |
| RD_975867500329_000 | computation | Reference Data From Materials Project: {formula:LiAc2Ge,spaceGroup:Fm-3m,id:mp-862667} |
| RD_975871937241_000 | computation | Reference Data From Materials Project: {formula:SmSe,spaceGroup:Fm-3m,id:mp-1447} |
| RD_975872006914_000 | computation | Sr 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_975903099376_000 | computation | Reference Data From Materials Project: {formula:LiNi2P5O16,spaceGroup:Pc,id:mp-32356} |
| RD_975906565552_000 | computation | Reference Data From Materials Project: {formula:YbSnAu2,spaceGroup:Fm-3m,id:mp-865995} |
| RD_975923720402_000 | computation | Reference Data From Materials Project: {formula:NaDyO2,spaceGroup:C2/c,id:mp-752672} |
| RD_975936237881_000 | computation | Reference Data From Materials Project: {formula:AgI,spaceGroup:I-4m2,id:mp-684580} |
| RD_975942605656_000 | computation | Reference Data From Materials Project: {formula:Fe10O11F9,spaceGroup:C2mm,id:mp-778868} |
| RD_975992176764_000 | computation | Reference Data From Materials Project: {formula:Na3Fe(BO3)2,spaceGroup:P2_1/c,id:mp-772695} |
| RD_976002510002_000 | computation | Reference Data From Materials Project: {formula:Sm2CdPd2,spaceGroup:P4/mbm,id:mp-12975} |
| RD_976003404574_000 | computation | Reference Data From Materials Project: {formula:Ba2LaCl7,spaceGroup:P2_1/c,id:mp-771963} |
| RD_976009307708_000 | computation | Reference Data From Materials Project: {formula:CaRh2,spaceGroup:Fd-3m,id:mp-571262} |
| RD_976017939381_000 | computation | W in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_976049366342_000 | computation | Reference Data From Materials Project: {formula:YCBr,spaceGroup:C2/m,id:mp-643367} |
| RD_976054208746_000 | computation | Reference Data From Materials Project: {formula:Li5(NiO2)4,spaceGroup:P4_332,id:mp-780142} |
| RD_976056860496_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571613} |
| RD_976065615975_000 | computation | Reference Data From Materials Project: {formula:Li3MgNiO4,spaceGroup:I4_1/a,id:mp-776903} |
| RD_976069647606_000 | computation | Reference Data From Materials Project: {formula:SbC(Cl2O)2,spaceGroup:P-1,id:mp-558165} |
| RD_976104676563_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:Pmnb,id:mp-777460} |
| RD_976106419359_000 | computation | Reference Data From Materials Project: {formula:MgSiO3,spaceGroup:Pnab,id:mp-5026} |
| RD_976144968183_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(Si2O5)2,spaceGroup:P2_1/c,id:mp-850142} |
| RD_976153279541_000 | computation | Reference Data From Materials Project: {formula:BaBi3,spaceGroup:Pm-3m,id:mp-23201} |
| RD_976163554420_000 | computation | Reference Data From Materials Project: {formula:MnB,spaceGroup:Pmcn,id:mp-8365} |
| RD_976163857627_000 | computation | Reference Data From Materials Project: {formula:Ba(MnGe)2,spaceGroup:I4/mmm,id:mp-22412} |
| RD_976168219957_000 | computation | Reference Data From Materials Project: {formula:Ta6Co16Ge7,spaceGroup:Fm-3m,id:mp-672652} |
| RD_976220808607_000 | computation | Reference Data From Materials Project: {formula:Sr2NiWO6,spaceGroup:I4/m,id:mp-25089} |
| RD_976227360433_000 | computation | Reference Data From Materials Project: {formula:Ba(InTe2)2,spaceGroup:I422,id:mp-33985} |
| RD_976239063068_000 | computation | Reference Data From Materials Project: {formula:RbVH24(SO10)2,spaceGroup:Pa3,id:mp-744801} |
| RD_976248540870_000 | computation | Reference Data From Materials Project: {formula:UBi,spaceGroup:Fm-3m,id:mp-22886} |
| RD_976253055288_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_976256187713_000 | computation | Reference Data From Materials Project: {formula:Li2V2CrO6,spaceGroup:C2/m,id:mp-849330} |
| RD_976256212950_000 | computation | Reference Data From Materials Project: {formula:PbAu2,spaceGroup:Fd-3m,id:mp-19871} |
| RD_976281056940_000 | computation | Reference Data From Materials Project: {formula:InBiO3,spaceGroup:Pbnm,id:mp-561102} |
| RD_976282740735_000 | computation | Reference Data From Materials Project: {formula:Ca2AgSn,spaceGroup:Fm-3m,id:mp-867751} |
| RD_976294875085_000 | computation | Reference Data From Materials Project: {formula:Sn3(OF)2,spaceGroup:Pnma,id:mp-753564} |
| RD_976299618922_000 | computation | Reference Data From Materials Project: {formula:Bi3BrO4,spaceGroup:Pbnn,id:mp-29447} |
| RD_976301596166_000 | computation | Reference Data From Materials Project: {formula:Fe2Si,spaceGroup:P-3m1,id:mp-22787} |
| RD_976310915077_000 | computation | Reference Data From Materials Project: {formula:Cu2O3,spaceGroup:P2_1/c,id:mp-755928} |
| RD_976319099222_000 | computation | Reference Data From Materials Project: {formula:Ba2Tm(CuO2)4,spaceGroup:Cmmm,id:mp-6710} |
| RD_976326056461_000 | computation | Reference Data From Materials Project: {formula:TiRu,spaceGroup:Pm-3m,id:mp-592} |
| RD_976336980293_000 | computation | Reference Data From Materials Project: {formula:Ba2I2O,spaceGroup:Imcb,id:mp-551835} |
| RD_976346815433_000 | computation | OTi in AFLOW crystal prototype A2B_tI12_141_e_a (Anatase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_976355452078_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_108872855132_000 and ClusterEnergyAndForces_4atom_Si__TE_108872855132_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_976365411448_000 | computation | Reference Data From Materials Project: {formula:Ba2Mn3(SbO)2,spaceGroup:I4/mmm,id:mp-18787} |
| RD_976374980271_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:P-1,id:mp-763183} |
| RD_976392499758_000 | computation | Reference Data From Materials Project: {formula:NaNiO2,spaceGroup:P6_3/mmc,id:mp-971634} |
| RD_976395009813_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_976408328998_000 | computation | Reference Data From Materials Project: {formula:Ba4NdMn3O12,spaceGroup:R-3m,id:mp-565816} |
| RD_976436002774_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3NiO8,spaceGroup:P1,id:mp-775440} |
| RD_976445337761_000 | computation | Reference Data From Materials Project: {formula:H3NO,spaceGroup:P2_1,id:mp-626534} |
| RD_976506985906_000 | computation | Reference Data From Materials Project: {formula:RbSnS2,spaceGroup:R3m,id:mp-7795} |
| RD_976511964814_000 | computation | Reference Data From Materials Project: {formula:NaInBP2HO9,spaceGroup:P2_1/c,id:mp-757312} |
| RD_976517314365_000 | computation | Reference Data From Materials Project: {formula:MgSiRh2,spaceGroup:Fm-3m,id:mp-866087} |
| RD_976529552678_000 | computation | Reference Data From Materials Project: {formula:K6CoMo5O19,spaceGroup:P2_1/c,id:mp-573101} |
| RD_976532846276_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)3,spaceGroup:Pbcm,id:mp-763643} |
| RD_976533270091_000 | computation | Reference Data From Materials Project: {formula:Sr3P4O13,spaceGroup:P-1,id:mp-31127} |
| RD_976536556500_000 | computation | Reference Data From Materials Project: {formula:YNi5,spaceGroup:P6/mmm,id:mp-2152} |
| RD_976566257023_000 | computation | Reference Data From Materials Project: {formula:Na3VP8O23,spaceGroup:P4_132,id:mp-25116} |
| RD_976566784231_000 | computation | Reference Data From Materials Project: {formula:Ca5Ge3H,spaceGroup:I4/mcm,id:mp-643912} |
| RD_976586206252_000 | computation | Reference Data From Materials Project: {formula:LiAg2Ge,spaceGroup:Fm-3m,id:mp-9472} |
| RD_976608449921_000 | computation | Reference Data From Materials Project: {formula:WCl4O,spaceGroup:I4,id:mp-32541} |
| RD_976624572666_000 | computation | Reference Data From Materials Project: {formula:Li4Cr5Co3O16,spaceGroup:P1,id:mp-771854} |
| RD_976638091076_000 | computation | Reference Data From Materials Project: {formula:Fe4O7F,spaceGroup:C2mm,id:mp-780870} |
| RD_976638406214_000 | computation | Reference Data From Materials Project: {formula:Bi2Mo2O9,spaceGroup:P2_1/c,id:mp-580127} |
| RD_976665278579_000 | computation | Reference Data From Materials Project: {formula:EuPb3,spaceGroup:Pm-3m,id:mp-20309} |
| RD_976689850732_000 | computation | Reference Data From Materials Project: {formula:Na2Li3FeO4,spaceGroup:Pmnn,id:mp-560846} |
| RD_976703386918_000 | computation | Reference Data From Materials Project: {formula:V6Si7Ni16,spaceGroup:Fm-3m,id:mp-636953} |
| RD_976708439008_000 | computation | Reference Data From Materials Project: {formula:Cs2FeO4,spaceGroup:Pmnb,id:mp-540988} |
| RD_976712593741_000 | computation | Reference Data From Materials Project: {formula:LiBH2C4O9,spaceGroup:Pbca,id:mp-707929} |
| RD_976719687844_000 | computation | Reference Data From Materials Project: {formula:Tm2PbS4,spaceGroup:P2_1,id:mp-698644} |
| RD_976767461828_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3FeO8,spaceGroup:R-3m,id:mp-775530} |
| RD_976783284728_000 | computation | Reference Data From Materials Project: {formula:PmAg3,spaceGroup:Fm-3m,id:mp-862878} |
| RD_976817613188_000 | computation | Reference Data From Materials Project: {formula:RhN2,spaceGroup:Pmnn,id:mp-20304} |
| RD_976834072726_000 | computation | Reference Data From Materials Project: {formula:Dy2Zr8O19,spaceGroup:P-4m2,id:mp-675835} |
| RD_976842707767_000 | computation | Reference Data From Materials Project: {formula:Th(Al2Cr)4,spaceGroup:I4/mmm,id:mp-31411} |
| RD_976847934672_000 | computation | Reference Data From Materials Project: {formula:Ti2CuSb3,spaceGroup:P-4m2,id:mp-505804} |
| RD_976855638135_000 | computation | Reference Data From Materials Project: {formula:Ag2CO3,spaceGroup:Pm2_1b,id:mp-676581} |
| RD_976859154584_000 | computation | Reference Data From Materials Project: {formula:LiTi2(PO4)3,spaceGroup:P1,id:mp-776502} |
| RD_976864301217_000 | computation | Reference Data From Materials Project: {formula:NaTaO3,spaceGroup:Fd-3m,id:mp-754818} |
| RD_976874062570_000 | computation | Reference Data From Materials Project: {formula:CsSbS2,spaceGroup:P2_1/c,id:mp-561639} |
| RD_976942745757_000 | computation | Reference Data From Materials Project: {formula:NbZn3,spaceGroup:Pm-3m,id:mp-953} |
| RD_976945011986_000 | computation | Reference Data From Materials Project: {formula:Fe2GeS4,spaceGroup:Pcmn,id:mp-21086} |
| RD_976945777973_000 | computation | Reference Data From Materials Project: {formula:Tl2Au,spaceGroup:I4/mcm,id:mp-30571} |
| RD_976957692140_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:R3,id:mp-545387} |
| RD_976958724714_000 | computation | Reference Data From Materials Project: {formula:LiCrB2O5,spaceGroup:P2_1/c,id:mp-770010} |
| RD_976977199477_000 | computation | Reference Data From Materials Project: {formula:La16Ni8O33,spaceGroup:I-4,id:mp-868300} |
| RD_976983605499_000 | computation | Reference Data From Materials Project: {formula:InI4,spaceGroup:Fm-3c,id:mp-675332} |
| RD_977049449348_000 | computation | Reference Data From Materials Project: {formula:LiAuF4,spaceGroup:C2/c,id:mp-12263} |
| RD_977071677008_000 | computation | Reference Data From Materials Project: {formula:LiInSe2,spaceGroup:I4_1/amd,id:mp-34489} |
| RD_977099157447_000 | computation | Reference Data From Materials Project: {formula:PbO,spaceGroup:Pbc2_1,id:mp-550714} |
| RD_977103180116_000 | computation | Reference Data From Materials Project: {formula:CeCu5Au,spaceGroup:Pmnb,id:mp-12562} |
| RD_977137024247_000 | computation | Reference Data From Materials Project: {formula:Co3Pt,spaceGroup:P6_3/mmc,id:mp-865193} |
| RD_977144488973_000 | computation | Reference Data From Materials Project: {formula:Ta3Co3C,spaceGroup:Fd-3m,id:mp-17158} |
| RD_977147149356_000 | computation | NU 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_977187410472_000 | computation | Reference Data From Materials Project: {formula:CaSiO3,spaceGroup:Ibmm,id:mp-5096} |
| RD_977206282367_000 | computation | Reference Data From Materials Project: {formula:Li3Sc2(PO4)3,spaceGroup:P2_1/c,id:mp-774742} |
| RD_977247084678_000 | computation | Reference Data From Materials Project: {formula:Mg5Si6,spaceGroup:C2/m,id:mp-568306} |
| RD_977251735010_000 | computation | Reference Data From Materials Project: {formula:Na2S2O7,spaceGroup:P-1,id:mp-31269} |
| RD_977256368789_000 | computation | Reference Data From Materials Project: {formula:Na2Li8U11(WO22)2,spaceGroup:P-1,id:mp-565960} |
| RD_977268792636_000 | computation | Reference Data From Materials Project: {formula:YAl3,spaceGroup:Pm-3m,id:mp-11231} |
| RD_977278305959_000 | computation | Reference Data From Materials Project: {formula:K2Cd3S4,spaceGroup:Pcmn,id:mp-18101} |
| RD_977298387510_000 | computation | Reference Data From Materials Project: {formula:Cs2KMnF6,spaceGroup:I4/mmm,id:mp-560861} |
| RD_977298497091_000 | computation | Reference Data From Materials Project: {formula:LuNiSn4,spaceGroup:Cmmm,id:mp-31433} |
| RD_977330960602_000 | computation | Reference Data From Materials Project: {formula:Cr2Fe3Co(PO4)6,spaceGroup:R3,id:mp-776058} |
| RD_977356761896_000 | computation | Reference Data From Materials Project: {formula:NbCo3,spaceGroup:P6_3mc,id:mp-570557} |
| RD_977364272333_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 64-atom simple hexagonal unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_669869445109_000 and TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_669869445109_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 6 x 6 x 6 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 108 irredundant k-points). |
| RD_977377222596_000 | computation | Reference Data From Materials Project: {formula:Ba7Na5Li3N3,spaceGroup:F-43m,id:mp-567157} |
| RD_977377266153_000 | computation | Reference Data From Materials Project: {formula:La3Ce4O12,spaceGroup:C2/m,id:mp-756286} |
| RD_977393249994_000 | computation | Reference Data From Materials Project: {formula:CuBr,spaceGroup:P6_3/mmc,id:mp-23227} |
| RD_977414877210_000 | computation | Reference Data From Materials Project: {formula:Ag3SI,spaceGroup:P1,id:mp-673825} |
| RD_977422863539_000 | computation | Reference Data From Materials Project: {formula:HoNbO4,spaceGroup:C2/c,id:mp-3144} |
| RD_977436400621_000 | computation | Reference Data From Materials Project: {formula:Sc,spaceGroup:P6_3/mmc,id:mp-67} |
| RD_977440225181_000 | computation | Reference Data From Materials Project: {formula:Ba3Sb2O,spaceGroup:Pmcb,id:mp-29911} |
| RD_977442274434_000 | computation | Reference Data From Materials Project: {formula:Li4V2P4H3O16,spaceGroup:P1,id:mp-765418} |
| RD_977446512631_000 | computation | CaSi in AFLOW crystal prototype AB_oC8_63_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_977471444317_000 | computation | Reference Data From Materials Project: {formula:La2Zr2O7,spaceGroup:Pmmb,id:mp-674999} |
| RD_977517155368_000 | computation | CdS 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_977545331827_000 | computation | Reference Data From Materials Project: {formula:ThIr5,spaceGroup:P6/mmm,id:mp-312} |
| RD_977570965118_000 | computation | Reference Data From Materials Project: {formula:Ca11Al14O32,spaceGroup:C2,id:mp-33318} |
| RD_977592867065_000 | computation | Reference Data From Materials Project: {formula:Li6NiOF6,spaceGroup:Immm,id:mp-765558} |
| RD_977596511734_000 | computation | Reference Data From Materials Project: {formula:FeO2,spaceGroup:Fd-3m,id:mp-632573} |
| RD_977619223316_000 | computation | Reference Data From Materials Project: {formula:LiVCuO4,spaceGroup:Imma,id:mp-771628} |
| RD_977656080909_000 | computation | Reference Data From Materials Project: {formula:KBC4NF9,spaceGroup:Pbnm,id:mp-558972} |
| RD_977662015690_000 | computation | Reference Data From Materials Project: {formula:Li6Ag3F10,spaceGroup:Pna2_1,id:mp-760133} |
| RD_977673859489_000 | computation | Reference Data From Materials Project: {formula:ReP4,spaceGroup:Pbca,id:mp-27267} |
| RD_977681197822_000 | computation | Reference Data From Materials Project: {formula:Li4MnSi2O7,spaceGroup:Cc,id:mp-761311} |
| RD_977687499505_000 | computation | HMg 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_977692334554_000 | computation | Reference Data From Materials Project: {formula:VRu,spaceGroup:Pm-3m,id:mp-1395} |
| RD_977702875657_000 | computation | Reference Data From Materials Project: {formula:Sc2PbS4,spaceGroup:Pmnb,id:mp-22630} |
| RD_977710385104_000 | computation | Reference Data From Materials Project: {formula:Sr2As,spaceGroup:I4/mmm,id:mp-15697} |
| RD_977725801442_000 | computation | Reference Data From Materials Project: {formula:RbGaS2,spaceGroup:C2/c,id:mp-561407} |
| RD_977737995138_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_977746787085_000 | computation | Reference Data From Materials Project: {formula:Ti3AlC2,spaceGroup:P6_3/mmc,id:mp-3747} |
| RD_977753621269_000 | computation | Reference Data From Materials Project: {formula:LiNb(TeO4)3,spaceGroup:P2,id:mp-758389} |
| RD_977765425075_000 | computation | Reference Data From Materials Project: {formula:Sc2AgOs,spaceGroup:Fm-3m,id:mp-862431} |
| RD_977779319289_000 | computation | Reference Data From Materials Project: {formula:CrBi8O15,spaceGroup:P2_1/m,id:mp-705013} |
| RD_977779609608_000 | computation | Reference Data From Materials Project: {formula:AcIn3,spaceGroup:P6_3/mmc,id:mp-867297} |
| RD_977780257072_000 | computation | Reference Data From Materials Project: {formula:CeH2,spaceGroup:Fm-3m,id:mp-505569} |
| RD_977797572070_000 | computation | Reference Data From Materials Project: {formula:CuSeO3,spaceGroup:Pcab,id:mp-22688} |
| RD_977811293983_000 | computation | Reference Data From Materials Project: {formula:BAs,spaceGroup:F-43m,id:mp-10044} |
| RD_977821880448_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_977835747661_000 | computation | Reference Data From Materials Project: {formula:TaNO,spaceGroup:P6/mmm,id:mp-546568} |
| RD_977844631389_000 | computation | Reference Data From Materials Project: {formula:BeAlRh2,spaceGroup:Fm-3m,id:mp-862287} |
| RD_977853770864_000 | computation | Reference Data From Materials Project: {formula:Ce3Ge5Pd14,spaceGroup:Pnma,id:mp-680221} |
| RD_977866579414_000 | computation | Reference Data From Materials Project: {formula:H9C3S2BrN2,spaceGroup:P-1,id:mp-559836} |
| RD_977869124480_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cr2Co3O16,spaceGroup:Cm,id:mp-769581} |
| RD_977883865709_000 | computation | Reference Data From Materials Project: {formula:Li4Ti4MnCr4O18,spaceGroup:Pbam,id:mp-769442} |
| RD_977893596866_000 | computation | Reference Data From Materials Project: {formula:Li3Cu2P5O16,spaceGroup:P2/c,id:mp-25871} |
| RD_977908960934_000 | computation | Reference Data From Materials Project: {formula:Na3VH11IO13,spaceGroup:P-1,id:mp-743514} |
| RD_977916468369_000 | computation | Reference Data From Materials Project: {formula:Y2RuPd,spaceGroup:Fm-3m,id:mp-866166} |
| RD_977965994295_000 | computation | Reference Data From Materials Project: {formula:Cs2NpBr6,spaceGroup:Fm-3m,id:mp-647426} |
| RD_977968297189_000 | computation | Reference Data From Materials Project: {formula:NaV3(FeO4)3,spaceGroup:P1,id:mp-579278} |
| RD_977968920018_000 | computation | Reference Data From Materials Project: {formula:LiBiP2O7,spaceGroup:P2_1/c,id:mp-26129} |
| RD_977970761555_000 | computation | Reference Data From Materials Project: {formula:FePt3,spaceGroup:Pm-3m,id:mp-649} |
| RD_977976043283_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571197} |
| RD_977980574671_000 | computation | Reference Data From Materials Project: {formula:LiSiCu2,spaceGroup:Fm-3m,id:mp-7473} |
| RD_977982416457_000 | computation | Reference Data From Materials Project: {formula:HfTiO4,spaceGroup:P1,id:mp-753197} |
| RD_977995536497_000 | computation | Reference Data From Materials Project: {formula:LuRh3C,spaceGroup:Pm-3m,id:mp-10699} |
| RD_978002241318_000 | computation | Reference Data From Materials Project: {formula:Rb2SnBr6,spaceGroup:Fm-3m,id:mp-569028} |
| RD_978019711084_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_289724117279_000 and ClusterEnergyAndForces_4atom_Si__TE_289724117279_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_978024686154_000 | computation | Reference Data From Materials Project: {formula:Li8V3P8O29,spaceGroup:P-1,id:mp-761757} |
| RD_978030542000_000 | computation | Reference Data From Materials Project: {formula:Sm3SiS6Cl,spaceGroup:Pmnb,id:mp-556910} |
| RD_978032806519_000 | computation | Reference Data From Materials Project: {formula:BaCo2(PO4)2,spaceGroup:R-3,id:mp-19021} |
| RD_978043478313_000 | computation | Reference Data From Materials Project: {formula:UCuGe,spaceGroup:P-6m2,id:mp-11833} |
| RD_978048218939_000 | computation | Reference Data From Materials Project: {formula:CaSiO3,spaceGroup:I4/mcm,id:mp-3387} |
| RD_978075824943_000 | computation | Reference Data From Materials Project: {formula:Yb3CoSn6,spaceGroup:Cmcm,id:mp-569975} |
| RD_978101002841_000 | computation | Reference Data From Materials Project: {formula:Ba3La2C5O15F2,spaceGroup:C2/m,id:mp-581361} |
| RD_978128470483_000 | computation | Reference Data From Materials Project: {formula:Dy4CdRh,spaceGroup:F-43m,id:mp-570768} |
| RD_978128825639_000 | computation | Reference Data From Materials Project: {formula:Tl3PbI5,spaceGroup:P2_12_12_1,id:mp-23380} |
| RD_978128846545_000 | computation | Reference Data From Materials Project: {formula:CaGaAu3,spaceGroup:Pa3,id:mp-567485} |
| RD_978131475500_000 | computation | Reference Data From Materials Project: {formula:Er2Pb2O7,spaceGroup:Fd-3m,id:mp-755723} |
| RD_978133809729_000 | computation | Reference Data From Materials Project: {formula:Hf3Sc4O12,spaceGroup:P1,id:mp-685490} |
| RD_978143561594_000 | computation | Reference Data From Materials Project: {formula:OsC4ClO4,spaceGroup:P2_12_12_1,id:mp-652048} |
| RD_978147082225_000 | computation | Reference Data From Materials Project: {formula:ZrSiRu,spaceGroup:P-62m,id:mp-7544} |
| RD_978161298658_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_964774754346_000 and ClusterEnergyAndForces_7atom_Si__TE_964774754346_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_978190111216_000 | computation | Reference Data From Materials Project: {formula:MnCu4H14(SO9)2,spaceGroup:C2,id:mp-767862} |
| RD_978199759102_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:C2/c,id:mp-761977} |
| RD_978225124194_000 | computation | Reference Data From Materials Project: {formula:Er2PbSe4,spaceGroup:Pmnb,id:mp-569786} |
| RD_978235785166_000 | computation | Reference Data From Materials Project: {formula:Li(CoO2)2,spaceGroup:Fd-3m,id:mp-25471} |
| RD_978259320722_000 | computation | Reference Data From Materials Project: {formula:TiCo3,spaceGroup:Pm-3m,id:mp-608} |
| RD_978282188552_000 | computation | Reference Data From Materials Project: {formula:Li2CrCoO4,spaceGroup:I-4m2,id:mp-770000} |
| RD_978290666149_000 | computation | Reference Data From Materials Project: {formula:Na2SO3,spaceGroup:P-3,id:mp-21282} |
| RD_978316451728_000 | computation | Reference Data From Materials Project: {formula:NaCePCO7,spaceGroup:P2_1,id:mp-767538} |
| RD_978325327466_000 | computation | Reference Data From Materials Project: {formula:Li2VSn(PO4)2,spaceGroup:P2_1/m,id:mp-769854} |
| RD_978329803516_000 | computation | Reference Data From Materials Project: {formula:KGd2CuSe4,spaceGroup:Cmcm,id:mp-861926} |
| RD_978331964248_000 | computation | Reference Data From Materials Project: {formula:HfOs2,spaceGroup:P6_3/mmc,id:mp-570960} |
| RD_978332122932_000 | computation | Reference Data From Materials Project: {formula:La2PdO4,spaceGroup:I4/mmm,id:mp-8672} |
| RD_978332878281_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_978346611373_000 | computation | Reference Data From Materials Project: {formula:Cr2Te3,spaceGroup:P-31c,id:mp-2750} |
| RD_978363976530_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P2_1/c,id:mp-540415} |
| RD_978367857052_000 | computation | Reference Data From Materials Project: {formula:H2CN2,spaceGroup:Pbca,id:mp-703527} |
| RD_978385060936_000 | computation | Reference Data From Materials Project: {formula:Hf3B2Ir5,spaceGroup:P4/mbm,id:mp-22409} |
| RD_978391471433_000 | computation | Reference Data From Materials Project: {formula:Mg5AlH21O17,spaceGroup:P1,id:mp-677288} |
| RD_978420417297_000 | computation | Reference Data From Materials Project: {formula:CeS2,spaceGroup:P2_1/c,id:mp-13567} |
| RD_978423211562_000 | computation | Reference Data From Materials Project: {formula:TmAgSn,spaceGroup:P6_3mc,id:mp-6917} |
| RD_978431222029_000 | computation | Reference Data From Materials Project: {formula:LiAl(Si2O5)2,spaceGroup:P2/c,id:mp-6442} |
| RD_978462404248_000 | computation | Reference Data From Materials Project: {formula:Li2BeF4,spaceGroup:R-3,id:mp-4622} |
| RD_978477567039_000 | computation | Reference Data From Materials Project: {formula:KNa2Li3Zr2(Si2O5)6,spaceGroup:P6/mcc,id:mp-851120} |
| RD_978488628459_000 | computation | Reference Data From Materials Project: {formula:Be,spaceGroup:P6_3/mmc,id:mp-87} |
| RD_978499054932_000 | computation | Reference Data From Materials Project: {formula:Sm2SO2,spaceGroup:P-3m1,id:mp-5598} |
| RD_978523711942_000 | computation | Reference Data From Materials Project: {formula:Li5Nb6O18,spaceGroup:P1,id:mp-531722} |
| RD_978532532767_000 | computation | Reference Data From Materials Project: {formula:InCuSe2,spaceGroup:I4_1/amd,id:mp-676764} |
| RD_978536799537_000 | computation | Reference Data From Materials Project: {formula:CsMn(CN)3,spaceGroup:Fm-3m,id:mp-863692} |
| RD_978565470434_000 | computation | Reference Data From Materials Project: {formula:TbTl3,spaceGroup:Pm-3m,id:mp-1886} |
| RD_978587500585_000 | computation | Reference Data From Materials Project: {formula:H34C19,spaceGroup:P2_1,id:mp-30168} |
| RD_978604909391_000 | computation | Reference Data From Materials Project: {formula:Li12Fe3NiP4(CO7)4,spaceGroup:Pm,id:mp-767852} |
| RD_978677483884_000 | computation | Reference Data From Materials Project: {formula:H8N2O,spaceGroup:P2_1/c,id:mp-625815} |
| RD_978683462434_000 | computation | Reference Data From Materials Project: {formula:Pr(SiPd)2,spaceGroup:I4/mmm,id:mp-3278} |
| RD_978693073749_000 | computation | Reference Data From Materials Project: {formula:GaNi2,spaceGroup:P6_3/mmc,id:mp-570904} |
| RD_978707486954_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:P-6m2,id:mp-567885} |
| RD_978716472782_000 | computation | Reference Data From Materials Project: {formula:Nb10C7,spaceGroup:C2/m,id:mp-32679} |
| RD_978722144772_000 | computation | Reference Data From Materials Project: {formula:VO2,spaceGroup:C2/m,id:mp-714944} |
| RD_978742007705_000 | computation | Reference Data From Materials Project: {formula:Sr3Co(CN)3,spaceGroup:P6_3/m,id:mp-862670} |
| RD_978744074420_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_978766550831_000 | computation | Reference Data From Materials Project: {formula:Mg3B7ClO13,spaceGroup:Pca2_1,id:mp-23087} |
| RD_978778716722_000 | computation | Unstable twinning energy (gamma_ut) fcc Ni at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_978787019127_000 | computation | Reference Data From Materials Project: {formula:La2TlCd,spaceGroup:Fm-3m,id:mp-867880} |
| RD_978805183361_000 | computation | Reference Data From Materials Project: {formula:Tl2CuI3,spaceGroup:Pnmn,id:mp-28584} |
| RD_978816633532_000 | computation | Reference Data From Materials Project: {formula:GdPd3,spaceGroup:Pm-3m,id:mp-21427} |
| RD_978833175915_000 | computation | Reference Data From Materials Project: {formula:Na2RuO3,spaceGroup:C2/c,id:mp-556058} |
| RD_978833215362_000 | computation | Reference Data From Materials Project: {formula:CrH9(CN2)3,spaceGroup:P-1,id:mp-744019} |
| RD_978852736916_000 | computation | Reference Data From Materials Project: {formula:KYF4,spaceGroup:P3_1,id:mp-28726} |
| RD_978862362406_000 | computation | Reference Data From Materials Project: {formula:Na8CoO6,spaceGroup:P6_3cm,id:mp-764233} |
| RD_978880634211_000 | computation | Reference Data From Materials Project: {formula:LaMg2Pd,spaceGroup:Cmcm,id:mp-12996} |
| RD_978887715287_000 | computation | Reference Data From Materials Project: {formula:Mn2Ni6Te3PbO18,spaceGroup:P6_3/m,id:mp-565249} |
| RD_978889273447_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_978945431078_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2(PO4)3,spaceGroup:P2_1/c,id:mp-851002} |
| RD_978984553651_000 | computation | Reference Data From Materials Project: {formula:SrMn2Si,spaceGroup:F-43m,id:mp-631376} |
| RD_978995253614_000 | computation | Reference Data From Materials Project: {formula:PmLi2Si,spaceGroup:Fm-3m,id:mp-862946} |
| RD_979000842783_000 | computation | Reference Data From Materials Project: {formula:Al4Bi2O9,spaceGroup:Pmcb,id:mp-23426} |
| RD_979006742571_000 | computation | Reference Data From Materials Project: {formula:Li2VF4,spaceGroup:I4/mmm,id:mp-765445} |
| RD_979027543615_000 | computation | Reference Data From Materials Project: {formula:Li2NiP2O7,spaceGroup:P2_1,id:mp-779070} |
| RD_979030107906_000 | computation | Reference Data From Materials Project: {formula:Li7(NiO2)9,spaceGroup:P-1,id:mp-762007} |
| RD_979077823957_000 | computation | Reference Data From Materials Project: {formula:TlCd(NO2)3,spaceGroup:Pm3,id:mp-22043} |
| RD_979084076415_000 | computation | Reference Data From Materials Project: {formula:Li3V4F19,spaceGroup:P-1,id:mp-776830} |
| RD_979093769165_000 | computation | Reference Data From Materials Project: {formula:Sr3Pr2(BO3)4,spaceGroup:Pna2_1,id:mp-6803} |
| RD_979101696876_000 | computation | Reference Data From Materials Project: {formula:Ag(BCl)6,spaceGroup:Pa3,id:mp-567334} |
| RD_979108231128_000 | computation | Reference Data From Materials Project: {formula:Be(BC)2,spaceGroup:Pnmm,id:mp-569299} |
| RD_979115990852_000 | computation | Reference Data From Materials Project: {formula:MnFeCo(PO4)3,spaceGroup:Pm,id:mp-763496} |
| RD_979118520534_000 | computation | Reference Data From Materials Project: {formula:Sn2P3O10,spaceGroup:C2/c,id:mp-673117} |
| RD_979134787809_000 | computation | Reference Data From Materials Project: {formula:Tm10In20Rh9,spaceGroup:P4/nmm,id:mp-567795} |
| RD_979145274527_000 | computation | Reference Data From Materials Project: {formula:CdH12C4Br3N,spaceGroup:P6_1,id:mp-567467} |
| RD_979169623487_000 | computation | Reference Data From Materials Project: {formula:V(PO3)4,spaceGroup:C2/c,id:mp-766985} |
| RD_979179722672_000 | computation | Reference Data From Materials Project: {formula:MnGaRu2,spaceGroup:Fm-3m,id:mp-865140} |
| RD_979196130755_000 | computation | Reference Data From Materials Project: {formula:BaHo2CuO5,spaceGroup:Pmcn,id:mp-17878} |
| RD_979201924125_000 | computation | Reference Data From Materials Project: {formula:TbMg2,spaceGroup:P6_3/mmc,id:mp-11497} |
| RD_979202025177_000 | computation | Reference Data From Materials Project: {formula:KTi2Bi,spaceGroup:Fm-3m,id:mp-631473} |
| RD_979235397692_000 | computation | Reference Data From Materials Project: {formula:BaY4Cl14,spaceGroup:P2_12_12_1,id:mp-769070} |
| RD_979246578668_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_979256668117_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_531598108601_000 and ClusterEnergyAndForces_6atom_Si__TE_531598108601_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_979262789199_000 | computation | Reference Data From Materials Project: {formula:Gd2(Zn2Ge)3,spaceGroup:P-62m,id:mp-582406} |
| RD_979265430461_000 | computation | Reference Data From Materials Project: {formula:Ca3Hg,spaceGroup:Pm-3m,id:mp-571484} |
| RD_979272099572_000 | computation | Reference Data From Materials Project: {formula:Ce(MnSi)2,spaceGroup:I4/mmm,id:mp-2965} |
| RD_979273313920_000 | computation | Reference Data From Materials Project: {formula:Sr8Al7,spaceGroup:P2_13,id:mp-11224} |
| RD_979283998648_000 | computation | Reference Data From Materials Project: {formula:DyGaO3,spaceGroup:P6_3cm,id:mp-769015} |
| RD_979325594902_000 | computation | Reference Data From Materials Project: {formula:Li2NbV3O8,spaceGroup:P6_3mc,id:mp-777682} |
| RD_979342472491_000 | computation | Reference Data From Materials Project: {formula:Na6Mn2B4AsO16,spaceGroup:Fd3,id:mp-770785} |
| RD_979371648225_000 | computation | Reference Data From Materials Project: {formula:Sr7(H6Cl)2,spaceGroup:P-6,id:mp-23827} |
| RD_979402950484_000 | computation | Reference Data From Materials Project: {formula:EuLiPS4,spaceGroup:I4_1/acd,id:mp-672252} |
| RD_979405855175_000 | computation | Reference Data From Materials Project: {formula:K3GeSe3,spaceGroup:C2/m,id:mp-14435} |
| RD_979444796334_000 | computation | Reference Data From Materials Project: {formula:AsPdS,spaceGroup:P2_13,id:mp-10848} |
| RD_979446250597_000 | computation | Reference Data From Materials Project: {formula:Sc3InN,spaceGroup:Pm-3m,id:mp-31055} |
| RD_979474678755_000 | computation | Reference Data From Materials Project: {formula:Co(SiP)3,spaceGroup:P2_1,id:mp-29187} |
| RD_979476759855_000 | computation | Reference Data From Materials Project: {formula:SrLu2O4,spaceGroup:Fd-3m,id:mp-756646} |
| RD_979499578991_000 | computation | Reference Data From Materials Project: {formula:Li2ZnGe,spaceGroup:F-43m,id:mp-12411} |
| RD_979527461798_000 | computation | Reference Data From Materials Project: {formula:Li5Ti6FeO16,spaceGroup:P2_1,id:mp-769637} |
| RD_979529479896_000 | computation | Reference Data From Materials Project: {formula:La2(Zn2Ge)3,spaceGroup:P-62m,id:mp-20624} |
| RD_979542744497_000 | computation | Reference Data From Materials Project: {formula:Rb(MoS)3,spaceGroup:P6_3/m,id:mp-8117} |
| RD_979564441158_000 | computation | Reference Data From Materials Project: {formula:Nd2MoC2,spaceGroup:P4_2/mnm,id:mp-603912} |
| RD_979596387082_000 | computation | Reference Data From Materials Project: {formula:KDy(PO3)4,spaceGroup:P2_1/c,id:mp-543036} |
| RD_979600562475_000 | computation | Reference Data From Materials Project: {formula:PuAu3,spaceGroup:P6_3/mmc,id:mp-861592} |
| RD_979604781948_000 | computation | Reference Data From Materials Project: {formula:Zn3(InS3)2,spaceGroup:P3m1,id:mp-637614} |
| RD_979610532692_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3OF8,spaceGroup:Pnm2_1,id:mp-764981} |
| RD_979611928094_000 | computation | Reference Data From Materials Project: {formula:Li2Mo3S4,spaceGroup:P1,id:mp-675779} |
| RD_979634145155_000 | computation | Reference Data From Materials Project: {formula:Hg(SbO3)2,spaceGroup:P-31m,id:mp-754065} |
| RD_979637597972_000 | computation | Reference Data From Materials Project: {formula:Li2Mn4O9,spaceGroup:P-3c1,id:mp-770527} |
| RD_979641477223_000 | computation | Reference Data From Materials Project: {formula:Dy2(BiO2)7,spaceGroup:Cm,id:mp-753975} |
| RD_979658660332_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_979661153995_000 | computation | Reference Data From Materials Project: {formula:LiFeO3,spaceGroup:Cm,id:mp-765652} |
| RD_979680371712_000 | computation | Reference Data From Materials Project: {formula:ZrMnO3,spaceGroup:R3c,id:mp-779948} |
| RD_979684674005_000 | computation | Reference Data From Materials Project: {formula:BaCuPClO4,spaceGroup:P2_12_12_1,id:mp-556604} |
| RD_979692323835_000 | computation | Reference Data From Materials Project: {formula:Sc3P2,spaceGroup:Pmnb,id:mp-21182} |
| RD_979693626726_000 | computation | Reference Data From Materials Project: {formula:CaSn2Pd,spaceGroup:Cmcm,id:mp-11958} |
| RD_979695148997_000 | computation | Reference Data From Materials Project: {formula:NbCr2Fe3(PO4)6,spaceGroup:R3,id:mp-793763} |
| RD_979701750130_000 | computation | Reference Data From Materials Project: {formula:B5H2Pb2O11,spaceGroup:P2_1/c,id:mp-707942} |
| RD_979705783618_000 | computation | Reference Data From Materials Project: {formula:Na2CuO2,spaceGroup:Immm,id:mp-755974} |
| RD_979710431066_000 | computation | Reference Data From Materials Project: {formula:Fe(PO3)4,spaceGroup:Pbcn,id:mp-540077} |
| RD_979711019085_000 | computation | Reference Data From Materials Project: {formula:Cs2Ni3S4,spaceGroup:P6_3/mmc,id:mp-28486} |
| RD_979731657191_000 | computation | Reference Data From Materials Project: {formula:Li2VOF3,spaceGroup:C2,id:mp-765528} |
| RD_979735142954_000 | computation | Reference Data From Materials Project: {formula:Er3(P3Pd10)2,spaceGroup:Fm-3m,id:mp-570798} |
| RD_979755191182_000 | computation | Reference Data From Materials Project: {formula:Dy,spaceGroup:Fm-3m,id:mp-10750} |
| RD_979755719991_000 | computation | Reference Data From Materials Project: {formula:Li4MnV(PO4)3,spaceGroup:P1,id:mp-770171} |
| RD_979757574206_000 | computation | Reference Data From Materials Project: {formula:Na6Bi2As(CO4)4,spaceGroup:Fd3,id:mp-769265} |
| RD_979768938589_000 | computation | Reference Data From Materials Project: {formula:HoPO4,spaceGroup:I4_1/amd,id:mp-4104} |
| RD_979786322057_000 | computation | Reference Data From Materials Project: {formula:Y5Ga3,spaceGroup:P6_3/mcm,id:mp-510521} |
| RD_979808629512_000 | computation | Reference Data From Materials Project: {formula:H8PtO6,spaceGroup:P1,id:mp-625208} |
| RD_979823001040_000 | computation | Reference Data From Materials Project: {formula:ScRh3C,spaceGroup:Pm-3m,id:mp-10712} |
| RD_979839025463_000 | computation | Reference Data From Materials Project: {formula:Dy2Ru2O7,spaceGroup:Fd-3m,id:mp-14968} |
| RD_979842434868_000 | computation | Reference Data From Materials Project: {formula:NpV4O12,spaceGroup:I4_1/acd,id:mp-566989} |
| RD_979853112797_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_979858449649_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_467461406004_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_467461406004_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_979878861123_000 | computation | Reference Data From Materials Project: {formula:AgSbTe2,spaceGroup:P4/mmm,id:mp-12359} |
| RD_979894028733_000 | computation | Reference Data From Materials Project: {formula:B5Pb2ClO9,spaceGroup:P2nn,id:mp-557103} |
| RD_979919342183_000 | computation | Reference Data From Materials Project: {formula:Si2H2O5,spaceGroup:C2,id:mp-626037} |
| RD_979921333401_000 | computation | Reference Data From Materials Project: {formula:PrCdHg2,spaceGroup:Fm-3m,id:mp-867177} |
| RD_979932611790_000 | computation | Reference Data From Materials Project: {formula:Na5ReO6,spaceGroup:C2/m,id:mp-8253} |
| RD_979958709413_000 | computation | Reference Data From Materials Project: {formula:CdCoO3,spaceGroup:Pbnm,id:mp-761349} |
| RD_979982307322_000 | computation | Reference Data From Materials Project: {formula:Sc7NCl12,spaceGroup:R-3,id:mp-29579} |
| RD_979982798706_000 | computation | Reference Data From Materials Project: {formula:Ti2AlC,spaceGroup:P6_3/mmc,id:mp-12990} |
| RD_979983672099_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_980010686927_000 | computation | Reference Data From Materials Project: {formula:SmZn,spaceGroup:Pm-3m,id:mp-2165} |
| RD_980013930361_000 | computation | Reference Data From Materials Project: {formula:InFeCo2,spaceGroup:Fm-3m,id:mp-21211} |
| RD_980016543399_000 | computation | Reference Data From Materials Project: {formula:Tm4Zr3O12,spaceGroup:P-1,id:mp-677391} |
| RD_980051559429_000 | computation | Reference Data From Materials Project: {formula:TiTe,spaceGroup:P6_3/mmc,id:mp-599} |
| RD_980067836065_000 | computation | Reference Data From Materials Project: {formula:Ca2Al2FeSi3HO13,spaceGroup:P2_1/m,id:mp-743780} |
| RD_980110441798_000 | computation | Reference Data From Materials Project: {formula:Pm2ZnSi,spaceGroup:Fm-3m,id:mp-862733} |
| RD_980110550910_000 | computation | Reference Data From Materials Project: {formula:Nb9PO25,spaceGroup:I-4,id:mp-17677} |
| RD_980115505340_000 | computation | Reference Data From Materials Project: {formula:GaP,spaceGroup:F-43m,id:mp-2490} |
| RD_980126431547_000 | computation | Reference Data From Materials Project: {formula:Li(Bi3O5)4,spaceGroup:I23,id:mp-769006} |
| RD_980141897606_000 | computation | Reference Data From Materials Project: {formula:ThBi,spaceGroup:Pm-3m,id:mp-30468} |
| RD_980148969849_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_980180004705_000 | computation | Reference Data From Materials Project: {formula:K2RuNCl5O,spaceGroup:Pcmn,id:mp-541361} |
| RD_980189099491_000 | computation | Reference Data From Materials Project: {formula:CeMn2(GeO3)4,spaceGroup:P4/nbm,id:mp-25767} |
| RD_980225258062_000 | computation | Reference Data From Materials Project: {formula:KGa3,spaceGroup:I-4m2,id:mp-181} |
| RD_980236284253_000 | computation | Reference Data From Materials Project: {formula:TbGe2Ir,spaceGroup:Immm,id:mp-18667} |
| RD_980242643712_000 | computation | Reference Data From Materials Project: {formula:CrAuS2,spaceGroup:R-3m,id:mp-7113} |
| RD_980273387519_000 | computation | Reference Data From Materials Project: {formula:Co3SnC12BrO12,spaceGroup:P6_3,id:mp-705298} |
| RD_980275868739_000 | computation | Reference Data From Materials Project: {formula:Co3OF5,spaceGroup:P1,id:mp-778590} |
| RD_980288530181_000 | computation | Reference Data From Materials Project: {formula:Y2CuRu,spaceGroup:Fm-3m,id:mp-865588} |
| RD_980293733160_000 | computation | Reference Data From Materials Project: {formula:SnHC2O3,spaceGroup:C2/m,id:mp-697873} |
| RD_980299581881_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_980303504298_000 | computation | HgTe in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_980307054329_000 | computation | Reference Data From Materials Project: {formula:NiPO4,spaceGroup:Cc,id:mp-705637} |
| RD_980314994802_000 | computation | Reference Data From Materials Project: {formula:Mn3(O2F)2,spaceGroup:C2,id:mp-764156} |
| RD_980318002477_000 | computation | Reference Data From Materials Project: {formula:SrUO4,spaceGroup:C2/m,id:mp-634900} |
| RD_980323888990_000 | computation | Reference Data From Materials Project: {formula:CoP2O7,spaceGroup:P2_1/c,id:mp-767446} |