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_692647991141_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2Cu5O12,spaceGroup:C2,id:mp-771538} |
| RD_692649547557_000 | computation | Reference Data From Materials Project: {formula:Ca(ZnGe)2,spaceGroup:I4/mmm,id:mp-13911} |
| RD_692663471916_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cr3(CoO8)2,spaceGroup:Cm,id:mp-778285} |
| RD_692668056571_000 | computation | Reference Data From Materials Project: {formula:K4Ti2H2O5F8,spaceGroup:C2/c,id:mp-703589} |
| RD_692668461885_000 | computation | Reference Data From Materials Project: {formula:Li6Bi2O7,spaceGroup:P2_1/c,id:mp-768992} |
| RD_692673012789_000 | computation | Reference Data From Materials Project: {formula:SrTi2O5,spaceGroup:Cmm2,id:mp-572124} |
| RD_692703443725_000 | computation | Reference Data From Materials Project: {formula:Sb8Cl27F13,spaceGroup:P1,id:mp-675493} |
| RD_692719769272_000 | computation | Reference Data From Materials Project: {formula:Ca4Sb2S,spaceGroup:I-42d,id:mp-35269} |
| RD_692731088878_000 | computation | Reference Data From Materials Project: {formula:U(OF)2,spaceGroup:R-3m,id:mp-27980} |
| RD_692736666161_000 | computation | Reference Data From Materials Project: {formula:BaTeS3,spaceGroup:Pmnb,id:mp-27499} |
| RD_692737591612_000 | computation | Reference Data From Materials Project: {formula:RbCdF3,spaceGroup:Pm-3m,id:mp-6951} |
| RD_692738738198_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:Fddd,id:mp-779826} |
| RD_692761779133_000 | computation | Reference Data From Materials Project: {formula:H8Pd(NCl3)2,spaceGroup:Fm-3m,id:mp-643397} |
| RD_692795718298_000 | computation | Reference Data From Materials Project: {formula:Os2Pt(CO)10,spaceGroup:P-1,id:mp-615529} |
| RD_692807532849_000 | computation | Reference Data From Materials Project: {formula:K2Co3H6S3O16,spaceGroup:Ccm2_1,id:mp-542914} |
| RD_692809138560_000 | computation | Reference Data From Materials Project: {formula:SmInCu2,spaceGroup:Fm-3m,id:mp-21475} |
| RD_692839539984_000 | computation | Reference Data From Materials Project: {formula:InCuTe2,spaceGroup:I-42d,id:mp-22261} |
| RD_692866217639_000 | computation | Reference Data From Materials Project: {formula:Cu4H10SO12,spaceGroup:Pc,id:mp-707201} |
| RD_692877785021_000 | computation | Reference Data From Materials Project: {formula:BaTa2O6,spaceGroup:P6/mmm,id:mp-561103} |
| RD_692878933341_000 | computation | Reference Data From Materials Project: {formula:PrRh2,spaceGroup:Fd-3m,id:mp-2529} |
| RD_692912218692_000 | computation | Reference Data From Materials Project: {formula:Y(HO)3,spaceGroup:P6_3,id:mp-625677} |
| RD_692914585278_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(PO4)3,spaceGroup:P1,id:mp-770055} |
| RD_692922147560_000 | computation | Reference Data From Materials Project: {formula:TmZn,spaceGroup:Pm-3m,id:mp-2316} |
| RD_692923708684_000 | computation | Reference Data From Materials Project: {formula:BaNpO3,spaceGroup:Pm-3m,id:mp-8558} |
| RD_692942108670_000 | computation | Reference Data From Materials Project: {formula:IF7,spaceGroup:Cc2e,id:mp-623958} |
| RD_692953573085_000 | computation | Reference Data From Materials Project: {formula:Ho2(Ni5B3)3,spaceGroup:Cmce,id:mp-5571} |
| RD_692974748031_000 | computation | Reference Data From Materials Project: {formula:Mg2Si,spaceGroup:Fm-3m,id:mp-1367} |
| RD_692989605432_000 | computation | Reference Data From Materials Project: {formula:Mo2P4O15,spaceGroup:P2_1,id:mp-744474} |
| RD_693013010911_000 | computation | Reference Data From Materials Project: {formula:BaCeO3,spaceGroup:Pnam,id:mp-3187} |
| RD_693036133109_000 | computation | Reference Data From Materials Project: {formula:Mg6Si7Ni16,spaceGroup:Fm-3m,id:mp-570457} |
| RD_693102037395_000 | computation | Reference Data From Materials Project: {formula:Cr2NiO4,spaceGroup:I4_1/amd,id:mp-19344} |
| RD_693129642979_000 | computation | Reference Data From Materials Project: {formula:Ti3(BiO3)4,spaceGroup:Pc,id:mp-723064} |
| RD_693131537145_000 | computation | Reference Data From Materials Project: {formula:LiAgC2,spaceGroup:P-6m2,id:mp-571454} |
| RD_693145137904_000 | computation | Reference Data From Materials Project: {formula:Li3CuS3,spaceGroup:P4_2/mnm,id:mp-774745} |
| RD_693178341117_000 | computation | Reference Data From Materials Project: {formula:Li2MnV3O8,spaceGroup:P2_13,id:mp-775327} |
| RD_693183336470_000 | computation | Reference Data From Materials Project: {formula:InAgO2,spaceGroup:R-3m,id:mp-22660} |
| RD_693185126213_000 | computation | Reference Data From Materials Project: {formula:CsCuP3H8O13,spaceGroup:P-1,id:mp-697523} |
| RD_693213844418_000 | computation | Reference Data From Materials Project: {formula:Ni6Se5,spaceGroup:Pb2_1a,id:mp-568251} |
| RD_693215520290_000 | computation | Reference Data From Materials Project: {formula:GdGe,spaceGroup:Cmcm,id:mp-19918} |
| RD_693226518170_000 | computation | Reference Data From Materials Project: {formula:OsXe(O2F3)2,spaceGroup:P-1,id:mp-559268} |
| RD_693254739578_000 | computation | Reference Data From Materials Project: {formula:Pr2(Zn2Ge)3,spaceGroup:P-62m,id:mp-11666} |
| RD_693282733979_000 | computation | Reference Data From Materials Project: {formula:Na2UF6,spaceGroup:Immm,id:mp-555679} |
| RD_693282910084_000 | computation | Reference Data From Materials Project: {formula:GdAl,spaceGroup:Pm-3m,id:mp-12753} |
| RD_693288571064_000 | computation | Reference Data From Materials Project: {formula:TbSrO3,spaceGroup:Pbnm,id:mp-21898} |
| RD_693290205615_000 | computation | Reference Data From Materials Project: {formula:Li4Fe(PO4)2,spaceGroup:P-1,id:mp-772126} |
| RD_693311530425_000 | computation | Reference Data From Materials Project: {formula:MgH10C4(N2O3)2,spaceGroup:C2/c,id:mp-698365} |
| RD_693317678518_000 | computation | Reference Data From Materials Project: {formula:Pm2CuRh,spaceGroup:Fm-3m,id:mp-863670} |
| RD_693318716043_000 | computation | Reference Data From Materials Project: {formula:V4OF11,spaceGroup:P1,id:mp-764086} |
| RD_693328693417_000 | computation | Reference Data From Materials Project: {formula:Zr2Al4C5,spaceGroup:R-3m,id:mp-571419} |
| RD_693339852940_000 | computation | Reference Data From Materials Project: {formula:U12Rh4Se31,spaceGroup:I4/mmm,id:mp-37167} |
| RD_693384165704_000 | computation | CSi in AFLOW crystal prototype AB_hR14_160_7a_7a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_693386732929_000 | computation | Reference Data From Materials Project: {formula:GeAs2,spaceGroup:Pmcb,id:mp-17524} |
| RD_693387340362_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:P-1,id:mp-779098} |
| RD_693394933278_000 | computation | Reference Data From Materials Project: {formula:KBaCr2(PO4)3,spaceGroup:P2_1,id:mp-745099} |
| RD_693397392264_000 | computation | Reference Data From Materials Project: {formula:Ba2LaCu3O8,spaceGroup:P4/mmm,id:mp-505315} |
| RD_693415599672_000 | computation | Reference Data From Materials Project: {formula:EuCuAs,spaceGroup:P6_3/mmc,id:mp-22277} |
| RD_693442374148_000 | computation | Reference Data From Materials Project: {formula:Eu(AlGe)2,spaceGroup:P-3m1,id:mp-20151} |
| RD_693462119703_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_693467811252_000 | computation | Reference Data From Materials Project: {formula:LiNiSnO4,spaceGroup:P2/m,id:mp-762809} |
| RD_693478465515_000 | computation | Reference Data From Materials Project: {formula:Rb2CoH12(SO7)2,spaceGroup:P2_1/c,id:mp-25734} |
| RD_693478980445_000 | computation | Reference Data From Materials Project: {formula:NaSm2Cl6,spaceGroup:P3,id:mp-676129} |
| RD_693482311384_000 | computation | Reference Data From Materials Project: {formula:Ba3CrN3,spaceGroup:P6_3/m,id:mp-12905} |
| RD_693488177744_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3F8,spaceGroup:P-1,id:mp-776754} |
| RD_693504725113_000 | computation | Reference Data From Materials Project: {formula:Fe6O7F5,spaceGroup:Pm,id:mp-780489} |
| RD_693511817543_000 | computation | Reference Data From Materials Project: {formula:Ba3GeO5,spaceGroup:R3m,id:mp-770959} |
| RD_693521850955_000 | computation | Reference Data From Materials Project: {formula:UZnNi4,spaceGroup:F-43m,id:mp-21899} |
| RD_693543013062_000 | computation | Reference Data From Materials Project: {formula:TbGe2,spaceGroup:Cmmm,id:mp-1003} |
| RD_693550448363_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(PO4)2,spaceGroup:P2_1/m,id:mp-771633} |
| RD_693554859859_000 | computation | Reference Data From Materials Project: {formula:TbSnRh2,spaceGroup:Fm-3m,id:mp-864600} |
| RD_693575257501_000 | computation | Reference Data From Materials Project: {formula:YbHgPd2,spaceGroup:Fm-3m,id:mp-865766} |
| RD_693579246687_000 | computation | Reference Data From Materials Project: {formula:TaV2,spaceGroup:Fd-3m,id:mp-567276} |
| RD_693597510856_000 | computation | MgZn in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_693601255161_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_210445963409_000 and ClusterEnergyAndForces_7atom_Si__TE_210445963409_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_693630912450_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4(BO3)4,spaceGroup:Pc,id:mp-764504} |
| RD_693653495979_000 | computation | Reference Data From Materials Project: {formula:ReBi3O8,spaceGroup:P2_13,id:mp-28287} |
| RD_693669919767_000 | computation | Reference Data From Materials Project: {formula:K2Hg3(GeS4)2,spaceGroup:Cc2e,id:mp-17792} |
| RD_693693683240_000 | computation | Reference Data From Materials Project: {formula:CsNa3PbO4,spaceGroup:P-1,id:mp-505396} |
| RD_693713753075_000 | computation | Reference Data From Materials Project: {formula:LuSbPd2,spaceGroup:Fm-3m,id:mp-865447} |
| RD_693728582301_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764971} |
| RD_693732768414_000 | computation | Reference Data From Materials Project: {formula:NaInAs2O7,spaceGroup:C2/c,id:mp-559710} |
| RD_693743609451_000 | computation | Reference Data From Materials Project: {formula:Li2Co3SnO8,spaceGroup:P6_3mc,id:mp-772420} |
| RD_693753107831_000 | computation | Reference Data From Materials Project: {formula:TiVO4,spaceGroup:I4_1md,id:mp-761341} |
| RD_693775112117_000 | computation | Reference Data From Materials Project: {formula:Os6C17S2O17,spaceGroup:P2_12_12_1,id:mp-648264} |
| RD_693788875963_000 | computation | Reference Data From Materials Project: {formula:InCl3,spaceGroup:P6_3/mmc,id:mp-862983} |
| RD_693797230111_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_379384370231_000 and ClusterEnergyAndForces_4atom_Si__TE_379384370231_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_693808439527_000 | computation | HgTe 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_693811671678_000 | computation | Reference Data From Materials Project: {formula:Li7Nb8O24,spaceGroup:P1,id:mp-686041} |
| RD_693813921208_000 | computation | Reference Data From Materials Project: {formula:NaClO4,spaceGroup:Pmcn,id:mp-561368} |
| RD_693814623092_000 | computation | Reference Data From Materials Project: {formula:Cs3AlAs2,spaceGroup:P2_1/c,id:mp-582723} |
| RD_693827085912_000 | computation | Reference Data From Materials Project: {formula:Mn3Cu3O8,spaceGroup:P4_332,id:mp-652534} |
| RD_693856028213_000 | computation | Reference Data From Materials Project: {formula:P3CN4Cl7,spaceGroup:P2_1/c,id:mp-638206} |
| RD_693879986607_000 | computation | CO in AFLOW crystal prototype AB2_tP12_92_a_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_693880124750_000 | computation | Reference Data From Materials Project: {formula:Tb2Bi2O7,spaceGroup:Fd-3m,id:mp-769673} |
| RD_693883589317_000 | computation | Reference Data From Materials Project: {formula:LiMnSiO4,spaceGroup:P2_1/c,id:mp-780872} |
| RD_693888242257_000 | computation | Reference Data From Materials Project: {formula:H8CS(NO)4,spaceGroup:P-1,id:mp-690771} |
| RD_693891133417_000 | computation | Reference Data From Materials Project: {formula:LiSm2Ir,spaceGroup:Fm-3m,id:mp-866146} |
| RD_693892387536_000 | computation | Reference Data From Materials Project: {formula:RbMoIO6,spaceGroup:P2_1nb,id:mp-568192} |
| RD_693898981822_000 | computation | Reference Data From Materials Project: {formula:Rb2MgP4(HO2)8,spaceGroup:P-1,id:mp-867153} |
| RD_693932138655_000 | computation | Reference Data From Materials Project: {formula:MgSe,spaceGroup:Fm-3m,id:mp-10760} |
| RD_693935292191_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3NbO8,spaceGroup:R-3m,id:mp-771729} |
| RD_693946536490_000 | computation | Reference Data From Materials Project: {formula:Rb4N2O7,spaceGroup:P1,id:mp-676368} |
| RD_693954707417_000 | computation | Reference Data From Materials Project: {formula:SeBr,spaceGroup:Cc2e,id:mp-570589} |
| RD_693969328063_000 | computation | Reference Data From Materials Project: {formula:Mn2P3O10,spaceGroup:C2/c,id:mp-697794} |
| RD_693973913121_000 | computation | Reference Data From Materials Project: {formula:Li2CoBO4,spaceGroup:C222_1,id:mp-778655} |
| RD_693998293277_000 | computation | Reference Data From Materials Project: {formula:I,spaceGroup:Immm,id:mp-639751} |
| RD_694029805233_000 | computation | Reference Data From Materials Project: {formula:Ba9Sm6Cl34,spaceGroup:I4/m,id:mp-567646} |
| RD_694046618279_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763207} |
| RD_694049855843_000 | computation | Reference Data From Materials Project: {formula:Ba3CrS5,spaceGroup:P6_3cm,id:mp-30903} |
| RD_694055673661_000 | computation | Reference Data From Materials Project: {formula:YCu2Bi2(SeO2)2,spaceGroup:I4/mmm,id:mp-550306} |
| RD_694059853354_000 | computation | Reference Data From Materials Project: {formula:NbPCl10,spaceGroup:P-1,id:mp-27787} |
| RD_694084586406_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763715} |
| RD_694090981711_000 | computation | Reference Data From Materials Project: {formula:Sr2Co2O5,spaceGroup:P1,id:mp-556076} |
| RD_694091353265_000 | computation | Reference Data From Materials Project: {formula:ZrAlNi,spaceGroup:P-62m,id:mp-5723} |
| RD_694095218876_000 | computation | Reference Data From Materials Project: {formula:NaLiZr(Si2O5)3,spaceGroup:Ccme,id:mp-15543} |
| RD_694099103189_000 | computation | Reference Data From Materials Project: {formula:Pm2SiAg,spaceGroup:Fm-3m,id:mp-863743} |
| RD_694101456223_000 | computation | Reference Data From Materials Project: {formula:Li3(FeO3)2,spaceGroup:P-1,id:mp-762414} |
| RD_694135106246_000 | computation | Reference Data From Materials Project: {formula:PrS2,spaceGroup:Fd-3m,id:mp-12117} |
| RD_694148337897_000 | computation | Reference Data From Materials Project: {formula:K2GeF6,spaceGroup:P6_3mc,id:mp-14168} |
| RD_694167209226_000 | computation | Reference Data From Materials Project: {formula:HoBi2ClO4,spaceGroup:P4/mmm,id:mp-549127} |
| RD_694169830222_000 | computation | Reference Data From Materials Project: {formula:Dy3CuSnSe7,spaceGroup:P6_3,id:mp-510539} |
| RD_694196966276_000 | computation | Reference Data From Materials Project: {formula:CrB2,spaceGroup:P6/mmm,id:mp-374} |
| RD_694210255528_000 | computation | Reference Data From Materials Project: {formula:Li32Mn13Cr3O48,spaceGroup:P1,id:mp-779189} |
| RD_694216566507_000 | computation | Reference Data From Materials Project: {formula:Na8Al11Si13(AgO16)3,spaceGroup:P1,id:mp-677572} |
| RD_694233179373_000 | computation | Reference Data From Materials Project: {formula:LuBRh3,spaceGroup:Pm-3m,id:mp-3717} |
| RD_694235388232_000 | computation | Reference Data From Materials Project: {formula:Na5Cr2As(CO4)4,spaceGroup:Fd2d,id:mp-769542} |
| RD_694242563192_000 | computation | Reference Data From Materials Project: {formula:LiFeSO4F,spaceGroup:P-1,id:mp-943492} |
| RD_694257409000_000 | computation | Reference Data From Materials Project: {formula:RbRuF6,spaceGroup:R-3m,id:mp-8014} |
| RD_694276237159_000 | computation | Reference Data From Materials Project: {formula:TmCu5,spaceGroup:F-43m,id:mp-30600} |
| RD_694276385441_000 | computation | Reference Data From Materials Project: {formula:Sr11Bi10,spaceGroup:I4/mmm,id:mp-30305} |
| RD_694290939706_000 | computation | Reference Data From Materials Project: {formula:Sm(NiP)2,spaceGroup:I4/mmm,id:mp-574199} |
| RD_694300377268_000 | computation | Reference Data From Materials Project: {formula:FeCo(PO4)2,spaceGroup:P2_1/m,id:mp-775299} |
| RD_694308110930_000 | computation | Reference Data From Materials Project: {formula:Na3BP2,spaceGroup:P2_1/c,id:mp-29370} |
| RD_694319410029_000 | computation | Reference Data From Materials Project: {formula:YbB2Ru3,spaceGroup:P6/mmm,id:mp-3268} |
| RD_694346915932_000 | computation | Reference Data From Materials Project: {formula:BaClF,spaceGroup:P4/nmm,id:mp-23432} |
| RD_694360590229_000 | computation | Reference Data From Materials Project: {formula:K7H12Pt4C16(N8O3)2,spaceGroup:P1,id:mp-720215} |
| RD_694376887410_000 | computation | Reference Data From Materials Project: {formula:Tm2In8Co,spaceGroup:P4/mmm,id:mp-646456} |
| RD_694390152678_000 | computation | Reference Data From Materials Project: {formula:TiTlPS5,spaceGroup:P-1,id:mp-558747} |
| RD_694390717087_000 | computation | Reference Data From Materials Project: {formula:SrGa4O7,spaceGroup:C2/c,id:mp-18253} |
| RD_694408241422_000 | computation | Reference Data From Materials Project: {formula:Sr2CaI6,spaceGroup:Pbcn,id:mp-756798} |
| RD_694419734146_000 | computation | Reference Data From Materials Project: {formula:Zn2TeCl2O3,spaceGroup:Pnaa,id:mp-557130} |
| RD_694443958732_000 | computation | Reference Data From Materials Project: {formula:PaCu2Sn,spaceGroup:Fm-3m,id:mp-864717} |
| RD_694445126901_000 | computation | Reference Data From Materials Project: {formula:LiSmGe,spaceGroup:P-62m,id:mp-15822} |
| RD_694466851184_000 | computation | Reference Data From Materials Project: {formula:Li2AcSn,spaceGroup:Fm-3m,id:mp-865913} |
| RD_694507225586_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-764081} |
| RD_694515404170_000 | computation | Reference Data From Materials Project: {formula:RbPrS2,spaceGroup:R-3m,id:mp-9362} |
| RD_694530563055_000 | computation | Reference Data From Materials Project: {formula:LiTm2Pt,spaceGroup:Fm-3m,id:mp-867888} |
| RD_694534639128_000 | computation | Reference Data From Materials Project: {formula:VCo3O8,spaceGroup:P6_3mc,id:mp-765821} |
| RD_694593911061_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P3c1,id:mp-764178} |
| RD_694601043561_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-762991} |
| RD_694609785945_000 | computation | Reference Data From Materials Project: {formula:Zr6Nb2O17,spaceGroup:C2,id:mp-766207} |
| RD_694618530648_000 | computation | Reference Data From Materials Project: {formula:SmIn,spaceGroup:Pm-3m,id:mp-20298} |
| RD_694623487976_000 | computation | Reference Data From Materials Project: {formula:Fe3(PO4)4,spaceGroup:C2/c,id:mp-31829} |
| RD_694625430252_000 | computation | Reference Data From Materials Project: {formula:CBr4,spaceGroup:C2/c,id:mp-680422} |
| RD_694660879310_000 | computation | Reference Data From Materials Project: {formula:SnP2O7,spaceGroup:Pa3,id:mp-17887} |
| RD_694670573494_000 | computation | Reference Data From Materials Project: {formula:K3Al2As3,spaceGroup:P2_1/m,id:mp-28347} |
| RD_694678821748_000 | computation | Reference Data From Materials Project: {formula:SiB6,spaceGroup:Pm-3m,id:mp-7700} |
| RD_694680747290_000 | computation | Reference Data From Materials Project: {formula:Rb5CeCu2(NO2)12,spaceGroup:Pn3,id:mp-559047} |
| RD_694683388729_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P1,id:mp-781502} |
| RD_694703825854_000 | computation | Reference Data From Materials Project: {formula:LiFe(CoO3)2,spaceGroup:C2/m,id:mp-763429} |
| RD_694706286743_000 | computation | Reference Data From Materials Project: {formula:RbVF3,spaceGroup:Pm-3m,id:mp-556424} |
| RD_694714806475_000 | computation | MgPb in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_694722451210_000 | computation | Reference Data From Materials Project: {formula:Cs2ZrCl6,spaceGroup:Fm-3m,id:mp-638729} |
| RD_694742730483_000 | computation | Reference Data From Materials Project: {formula:MnTePd,spaceGroup:F-43m,id:mp-622980} |
| RD_694752720634_000 | computation | Reference Data From Materials Project: {formula:K9(WO3)20,spaceGroup:P-1,id:mp-761779} |
| RD_694758481112_000 | computation | Reference Data From Materials Project: {formula:GeTe,spaceGroup:Pm-3m,id:mp-672698} |
| RD_694764723940_000 | computation | Reference Data From Materials Project: {formula:Ti2CuS4,spaceGroup:Fd-3m,id:mp-3951} |
| RD_694795430208_000 | computation | Reference Data From Materials Project: {formula:Li2MnF5,spaceGroup:P2_12_12_1,id:mp-778533} |
| RD_694826620580_000 | computation | Reference Data From Materials Project: {formula:Mn3SnO8,spaceGroup:P4_332,id:mp-770865} |
| RD_694827964419_000 | computation | Reference Data From Materials Project: {formula:Ca5Ta4O15,spaceGroup:P-3m1,id:mp-769280} |
| RD_694829371936_000 | computation | Reference Data From Materials Project: {formula:Ba3(SnP2)2,spaceGroup:P2_1/c,id:mp-601867} |
| RD_694835311064_000 | computation | Reference Data From Materials Project: {formula:Li2MnF5,spaceGroup:P2_1/c,id:mp-762998} |
| RD_694880770032_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:P-1,id:mp-773680} |
| RD_694932750457_000 | computation | Reference Data From Materials Project: {formula:LiMn3Al2(HO2)6,spaceGroup:P1,id:mp-762521} |
| RD_694938088192_000 | computation | Reference Data From Materials Project: {formula:Ni6Mo6C,spaceGroup:Fd-3m,id:mp-30052} |
| RD_694953762558_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_694956789605_000 | computation | Reference Data From Materials Project: {formula:FeSCl7,spaceGroup:P2_1/c,id:mp-649334} |
| RD_694970635036_000 | computation | Reference Data From Materials Project: {formula:CoNiSn,spaceGroup:P6_3/mmc,id:mp-20237} |
| RD_694977027382_000 | computation | Reference Data From Materials Project: {formula:Li4VP6(H4O11)2,spaceGroup:P-1,id:mp-780492} |
| RD_694977891071_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si3ClO16,spaceGroup:P2,id:mp-720111} |
| RD_694985167391_000 | computation | AlSm in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_694987472601_000 | computation | Reference Data From Materials Project: {formula:Rb2CoH8(CO5)2,spaceGroup:P2_1/c,id:mp-25680} |
| RD_694990959519_000 | computation | Reference Data From Materials Project: {formula:PrIn,spaceGroup:Pm-3m,id:mp-20023} |
| RD_695012463820_000 | computation | Reference Data From Materials Project: {formula:K2ReBr6,spaceGroup:Fm-3m,id:mp-23021} |
| RD_695018537402_000 | computation | Reference Data From Materials Project: {formula:Pb3WCl2O5,spaceGroup:Cmcm,id:mp-566151} |
| RD_695025199181_000 | computation | OSi in AFLOW crystal prototype A2B_oC72_36_2a5b_2a2b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_695042168717_000 | computation | Reference Data From Materials Project: {formula:H12C4NClO4,spaceGroup:P22_12_1,id:mp-24767} |
| RD_695044307450_000 | computation | Reference Data From Materials Project: {formula:NiP2H2O7,spaceGroup:P2_1/c,id:mp-746672} |
| RD_695047885166_000 | computation | Reference Data From Materials Project: {formula:K4In2Si8O21,spaceGroup:P2_1/c,id:mp-553982} |
| RD_695058513601_000 | computation | Reference Data From Materials Project: {formula:LaInPd2,spaceGroup:P6_3/mmc,id:mp-20743} |
| RD_695089943669_000 | computation | Reference Data From Materials Project: {formula:ZrRh,spaceGroup:Ccmm,id:mp-567181} |
| RD_695094994436_000 | computation | Reference Data From Materials Project: {formula:LiNbF5,spaceGroup:C2/m,id:mp-761164} |
| RD_695102249224_000 | computation | Reference Data From Materials Project: {formula:NdCu3(RuO3)4,spaceGroup:Im3,id:mp-22666} |
| RD_695106101714_000 | computation | Reference Data From Materials Project: {formula:NaNi4H9(CO5)3,spaceGroup:P6_3,id:mp-764390} |
| RD_695122862648_000 | computation | Reference Data From Materials Project: {formula:Fe10O9F11,spaceGroup:P1,id:mp-853268} |
| RD_695123874584_000 | computation | Reference Data From Materials Project: {formula:Cr2SbTe,spaceGroup:P-6m2,id:mp-675700} |
| RD_695130911724_000 | computation | Reference Data From Materials Project: {formula:TiCo2Ge,spaceGroup:Fm-3m,id:mp-4612} |
| RD_695192279179_000 | computation | Reference Data From Materials Project: {formula:CrH18C5(NO)4,spaceGroup:P2_13,id:mp-868120} |
| RD_695197071835_000 | computation | Reference Data From Materials Project: {formula:LiLa5Ti8O24,spaceGroup:Pm2m,id:mp-560293} |
| RD_695211676889_000 | computation | Reference Data From Materials Project: {formula:Li9V3P8O29,spaceGroup:P1,id:mp-765711} |
| RD_695220261868_000 | computation | Reference Data From Materials Project: {formula:CeTl5Ni2(NO2)12,spaceGroup:Pn3,id:mp-565250} |
| RD_695229662014_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:Cmcm,id:mp-774430} |
| RD_695230986365_000 | computation | Reference Data From Materials Project: {formula:ZnP2,spaceGroup:P4_32_12,id:mp-11025} |
| RD_695259683792_000 | computation | Reference Data From Materials Project: {formula:MnSe,spaceGroup:P4/nmm,id:mp-604910} |
| RD_695265992502_000 | computation | Reference Data From Materials Project: {formula:Li6Mn3Cr2Fe3O16,spaceGroup:P1,id:mp-868267} |
| RD_695293414930_000 | computation | Reference Data From Materials Project: {formula:BaP4O11,spaceGroup:P-1,id:mp-779491} |
| RD_695330515406_000 | computation | Reference Data From Materials Project: {formula:Na6Ge2Se7,spaceGroup:C2/c,id:mp-18100} |
| RD_695340765031_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_306948045411_000 and ClusterEnergyAndForces_5atom_Si__TE_306948045411_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_695341855771_000 | computation | Reference Data From Materials Project: {formula:Li2Ni2SbO6,spaceGroup:Cmce,id:mp-772278} |
| RD_695344383637_000 | computation | Reference Data From Materials Project: {formula:Rb2PH3SeO8,spaceGroup:Pc,id:mp-753854} |
| RD_695361952514_000 | computation | Reference Data From Materials Project: {formula:K5SnBi3,spaceGroup:P2_1/c,id:mp-29387} |
| RD_695362971532_000 | computation | Reference Data From Materials Project: {formula:Mg2FeH6,spaceGroup:Fm-3m,id:mp-23804} |
| RD_695383936405_000 | computation | Reference Data From Materials Project: {formula:Li3MnV2O6,spaceGroup:C2/m,id:mp-773501} |
| RD_695404084997_000 | computation | Reference Data From Materials Project: {formula:Cu2P2O7,spaceGroup:C2/c,id:mp-3638} |
| RD_695429614555_000 | computation | Reference Data From Materials Project: {formula:Li3Pt,spaceGroup:Fm-3m,id:mp-867227} |
| RD_695442686729_000 | computation | Reference Data From Materials Project: {formula:MgSiO3,spaceGroup:Pcab,id:mp-5834} |
| RD_695461429966_000 | computation | Reference Data From Materials Project: {formula:Li2VCrP2(HO5)2,spaceGroup:P-1,id:mp-767127} |
| RD_695472507304_000 | computation | Reference Data From Materials Project: {formula:Ti3N2O3,spaceGroup:Cm,id:mp-849335} |
| RD_695485923187_000 | computation | Reference Data From Materials Project: {formula:UF3,spaceGroup:P6_3cm,id:mp-18299} |
| RD_695523281105_000 | computation | Reference Data From Materials Project: {formula:Li2FeP2O7,spaceGroup:P2_1/c,id:mp-850262} |
| RD_695534238421_000 | computation | Reference Data From Materials Project: {formula:Zr(SO4)2,spaceGroup:Pmnb,id:mp-4325} |
| RD_695544514804_000 | computation | Reference Data From Materials Project: {formula:UTiNb2O10,spaceGroup:Fddd,id:mp-556509} |
| RD_695548603973_000 | computation | Reference Data From Materials Project: {formula:SrLaZr2,spaceGroup:Fm-3m,id:mp-631340} |
| RD_695564427758_000 | computation | Reference Data From Materials Project: {formula:KMnVO4,spaceGroup:P2_1/c,id:mp-578924} |
| RD_695606660397_000 | computation | Reference Data From Materials Project: {formula:FeSiO3,spaceGroup:P-1,id:mp-650392} |
| RD_695660470224_000 | computation | Reference Data From Materials Project: {formula:Ti4NiBi2,spaceGroup:I4/mcm,id:mp-571457} |
| RD_695674119016_000 | computation | Reference Data From Materials Project: {formula:DyTe,spaceGroup:Fm-3m,id:mp-2159} |
| RD_695679629766_000 | computation | Reference Data From Materials Project: {formula:SrU2O6,spaceGroup:Immm,id:mp-676249} |
| RD_695686375511_000 | computation | Reference Data From Materials Project: {formula:Na2BiO3,spaceGroup:Fd2d,id:mp-780656} |
| RD_695698192715_000 | computation | Reference Data From Materials Project: {formula:Li2FeSiO4,spaceGroup:Pbn2_1,id:mp-762540} |
| RD_695701180394_000 | computation | Reference Data From Materials Project: {formula:SbIrS,spaceGroup:P2_13,id:mp-8630} |
| RD_695703999164_000 | computation | Reference Data From Materials Project: {formula:ZrFeSb,spaceGroup:F-43m,id:mp-961652} |
| RD_695719847030_000 | computation | Reference Data From Materials Project: {formula:Na2H4PtC4Br2(N2O)2,spaceGroup:Pnma,id:mp-706285} |
| RD_695723317551_000 | computation | Reference Data From Materials Project: {formula:LiRh,spaceGroup:P-6m2,id:mp-600561} |
| RD_695738362943_000 | computation | Reference Data From Materials Project: {formula:SrF2,spaceGroup:Fm-3m,id:mp-981} |
| RD_695745628620_000 | computation | Reference Data From Materials Project: {formula:H2W2O7,spaceGroup:P1,id:mp-626664} |
| RD_695816056975_000 | computation | Reference Data From Materials Project: {formula:SnS2(O3F)2,spaceGroup:P2_1/c,id:mp-554599} |
| RD_695818639901_000 | computation | Reference Data From Materials Project: {formula:Ti5Mn3O16,spaceGroup:Cm,id:mp-776807} |
| RD_695823027141_000 | computation | Reference Data From Materials Project: {formula:SrGe,spaceGroup:Cmcm,id:mp-2147} |
| RD_695832375646_000 | computation | Reference Data From Materials Project: {formula:Li2Ti2FeO6,spaceGroup:Ccme,id:mp-763753} |
| RD_695849813021_000 | computation | Reference Data From Materials Project: {formula:HfSiRh,spaceGroup:Pmnb,id:mp-13472} |
| RD_695861367329_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Si4O13,spaceGroup:Pna2_1,id:mp-765243} |
| RD_695866306986_000 | computation | Reference Data From Materials Project: {formula:Sc2CdTc,spaceGroup:Fm-3m,id:mp-862710} |
| RD_695867262131_000 | computation | Reference Data From Materials Project: {formula:TbNa2O3,spaceGroup:P-1,id:mp-706872} |
| RD_695885903175_000 | computation | Reference Data From Materials Project: {formula:Ca5As3O12F,spaceGroup:P-1,id:mp-557482} |
| RD_695887373698_000 | computation | Reference Data From Materials Project: {formula:TiPCl9,spaceGroup:P-1,id:mp-27664} |
| RD_695889239507_000 | computation | Reference Data From Materials Project: {formula:ZrZn,spaceGroup:Fm-3m,id:mp-614444} |
| RD_695889247554_000 | computation | Reference Data From Materials Project: {formula:La4Bi2S9,spaceGroup:Pmcn,id:mp-28727} |
| RD_695946014439_000 | computation | Reference Data From Materials Project: {formula:Na3VBAsO7,spaceGroup:P2_1/m,id:mp-772734} |
| RD_695975487874_000 | computation | Reference Data From Materials Project: {formula:Li2VCr(P2O7)2,spaceGroup:P2_1,id:mp-764239} |
| RD_695980810756_000 | computation | Reference Data From Materials Project: {formula:Hg3(ClO)2,spaceGroup:P2_1/c,id:mp-22999} |
| RD_695995737371_000 | computation | Reference Data From Materials Project: {formula:La2ZnO4,spaceGroup:Pnam,id:mp-756599} |
| RD_696024301337_000 | computation | Reference Data From Materials Project: {formula:Si(Cu4S3)2,spaceGroup:Pnm2_1,id:mp-13872} |
| RD_696030928668_000 | computation | Reference Data From Materials Project: {formula:KBaLiZnF6,spaceGroup:R3m,id:mp-703273} |
| RD_696052496524_000 | computation | AuCd in AFLOW crystal prototype AB_oP4_51_e_f (beta'-AuCd). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_696053159001_000 | computation | Reference Data From Materials Project: {formula:TlFeC3NO4,spaceGroup:P2_13,id:mp-24986} |
| RD_696058106132_000 | computation | Reference Data From Materials Project: {formula:AlFe2Si,spaceGroup:Fm-3m,id:mp-867878} |
| RD_696092098164_000 | computation | Reference Data From Materials Project: {formula:Sr2Pb3,spaceGroup:P4/mbm,id:mp-669913} |
| RD_696092436488_000 | computation | Reference Data From Materials Project: {formula:CuS2,spaceGroup:P-4m2,id:mp-850099} |
| RD_696102967793_000 | computation | Reference Data From Materials Project: {formula:Sr11(ReO6)4,spaceGroup:I4_1/a,id:mp-29908} |
| RD_696121361290_000 | computation | Reference Data From Materials Project: {formula:CeCdHg2,spaceGroup:Fm-3m,id:mp-866274} |
| RD_696127789513_000 | computation | Reference Data From Materials Project: {formula:CuAsPbO4,spaceGroup:P-1,id:mp-557871} |
| RD_696131086304_000 | computation | Reference Data From Materials Project: {formula:Cr3SnN,spaceGroup:Pm-3m,id:mp-10376} |
| RD_696142581169_000 | computation | Reference Data From Materials Project: {formula:Li2AlPd,spaceGroup:F-43m,id:mp-30816} |
| RD_696142885290_000 | computation | Reference Data From Materials Project: {formula:LiLa2OsO6,spaceGroup:P2_1/c,id:mp-12451} |
| RD_696150933775_000 | computation | Reference Data From Materials Project: {formula:CuCN2,spaceGroup:Cmcm,id:mp-3421} |
| RD_696157963665_000 | computation | Reference Data From Materials Project: {formula:BaBiAu,spaceGroup:P6_3/mmc,id:mp-31140} |
| RD_696160556168_000 | computation | Reference Data From Materials Project: {formula:Na3NbO4,spaceGroup:C2/m,id:mp-27247} |
| RD_696167933727_000 | computation | Reference Data From Materials Project: {formula:MgCl2,spaceGroup:P-3m1,id:mp-570259} |
| RD_696186376925_000 | computation | Reference Data From Materials Project: {formula:Gd2Si2O7,spaceGroup:P2_1/c,id:mp-16461} |
| RD_696188949433_000 | computation | Reference Data From Materials Project: {formula:KPrS2,spaceGroup:R-3m,id:mp-15782} |
| RD_696193029999_000 | computation | Reference Data From Materials Project: {formula:LuSi2,spaceGroup:P6/mmm,id:mp-1103} |
| RD_696193506170_000 | computation | Reference Data From Materials Project: {formula:Rb3CoNCl4O3,spaceGroup:Pnma,id:mp-705087} |
| RD_696198559154_000 | computation | Reference Data From Materials Project: {formula:ZnNi,spaceGroup:F-43m,id:mp-567903} |
| RD_696203271471_000 | computation | Reference Data From Materials Project: {formula:Li4VFe3O8,spaceGroup:P1,id:mp-773243} |
| RD_696206976540_000 | computation | Reference Data From Materials Project: {formula:CsSbTe6(OF5)6,spaceGroup:P4_2/n,id:mp-680235} |
| RD_696210239882_000 | computation | Reference Data From Materials Project: {formula:Tm2MgAl,spaceGroup:Fm-3m,id:mp-865356} |
| RD_696223001595_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2P5O18,spaceGroup:P-1,id:mp-540364} |
| RD_696238157438_000 | computation | Reference Data From Materials Project: {formula:Pb,spaceGroup:Im-3m,id:mp-22692} |
| RD_696252673208_000 | computation | Reference Data From Materials Project: {formula:CaTi2O4,spaceGroup:Cmcm,id:mp-3463} |
| RD_696253533199_000 | computation | Reference Data From Materials Project: {formula:AlGaCl4,spaceGroup:P2_1/c,id:mp-541111} |
| RD_696279547820_000 | computation | Reference Data From Materials Project: {formula:Li25Ca5La7Nb8O48,spaceGroup:P1,id:mp-695291} |
| RD_696316452880_000 | computation | Reference Data From Materials Project: {formula:DyHoO3,spaceGroup:P6_3cm,id:mp-768145} |
| RD_696319585989_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_003689089791_000 and ClusterEnergyAndForces_6atom_Si__TE_003689089791_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_696323042365_000 | computation | Reference Data From Materials Project: {formula:GdNiB4,spaceGroup:I4/mmm,id:mp-865177} |
| RD_696327006290_000 | computation | PdTi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_696336793249_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2P2(CO7)2,spaceGroup:P2_1/m,id:mp-775738} |
| RD_696336903739_000 | computation | Reference Data From Materials Project: {formula:Sb(PO3)4,spaceGroup:P2_1/c,id:mp-673069} |
| RD_696344385369_000 | computation | Mo 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_696347131617_000 | computation | Reference Data From Materials Project: {formula:TaSiAs,spaceGroup:P4/nmm,id:mp-5031} |
| RD_696365678805_000 | computation | Reference Data From Materials Project: {formula:Rb6Cl4O,spaceGroup:R-3c,id:mp-29468} |
| RD_696386506663_000 | computation | Reference Data From Materials Project: {formula:KLi6IrO6,spaceGroup:R-3m,id:mp-14466} |
| RD_696388149484_000 | computation | Reference Data From Materials Project: {formula:AlH18Ru(NF)6,spaceGroup:Pa3,id:mp-24135} |
| RD_696391651664_000 | computation | Reference Data From Materials Project: {formula:Eu3BrO4,spaceGroup:Cmcm,id:mp-540915} |
| RD_696410408718_000 | computation | Reference Data From Materials Project: {formula:YbIn4Ni,spaceGroup:P2_1,id:mp-672394} |
| RD_696428892836_000 | computation | Reference Data From Materials Project: {formula:Fe3(O2F)2,spaceGroup:P1,id:mp-780018} |
| RD_696434276397_000 | computation | Reference Data From Materials Project: {formula:Fe4P,spaceGroup:Pm-3m,id:mp-20885} |
| RD_696466038025_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:P2_1/c,id:mp-557559} |
| RD_696467931336_000 | computation | Reference Data From Materials Project: {formula:Li3Mo2P5O18,spaceGroup:P-1,id:mp-585177} |
| RD_696469102756_000 | computation | Reference Data From Materials Project: {formula:ErMn12,spaceGroup:I4/mmm,id:mp-22482} |
| RD_696491791942_000 | computation | Reference Data From Materials Project: {formula:Rb2NiF4,spaceGroup:I4/mmm,id:mp-561317} |
| RD_696509208784_000 | computation | Reference Data From Materials Project: {formula:Sr2Mn3(BiO)2,spaceGroup:I4/mmm,id:mp-561825} |
| RD_696524801362_000 | computation | OSi in AFLOW crystal prototype A2B_hP72_180_4k_gik. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_696529451018_000 | computation | Reference Data From Materials Project: {formula:CdPt,spaceGroup:P4/mmm,id:mp-1194} |
| RD_696554285482_000 | computation | Reference Data From Materials Project: {formula:SrH4O3,spaceGroup:P2_1,id:mp-626727} |
| RD_696570134533_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_696572782597_000 | computation | Reference Data From Materials Project: {formula:AlTlSe2,spaceGroup:C2/c,id:mp-867359} |
| RD_696592497835_000 | computation | Reference Data From Materials Project: {formula:Li3CoO3,spaceGroup:P-1,id:mp-769852} |
| RD_696596090296_000 | computation | Reference Data From Materials Project: {formula:VO2,spaceGroup:Fd-3m,id:mp-25622} |
| RD_696608336182_000 | computation | Reference Data From Materials Project: {formula:Mn3(OF2)2,spaceGroup:Cmmm,id:mp-853150} |
| RD_696611262379_000 | computation | Reference Data From Materials Project: {formula:PH4Br,spaceGroup:P4/nmm,id:mp-27689} |
| RD_696611621028_000 | computation | Reference Data From Materials Project: {formula:Ni4W,spaceGroup:I4/m,id:mp-30811} |
| RD_696632184999_000 | computation | Reference Data From Materials Project: {formula:CsEr(TaBr3)6,spaceGroup:P-31c,id:mp-571010} |
| RD_696632195970_000 | computation | Reference Data From Materials Project: {formula:TaN,spaceGroup:P6/mmm,id:mp-1497} |
| RD_696633013725_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_696639901928_000 | computation | Reference Data From Materials Project: {formula:TlAgSe,spaceGroup:Pmnb,id:mp-29238} |
| RD_696671153837_000 | computation | Reference Data From Materials Project: {formula:H7BrO3,spaceGroup:Cc,id:mp-625560} |
| RD_696677937707_000 | computation | Reference Data From Materials Project: {formula:LiMgBi,spaceGroup:F-43m,id:mp-570213} |
| RD_696691206573_000 | computation | Reference Data From Materials Project: {formula:CdS2O7,spaceGroup:P2_1/c,id:mp-17586} |
| RD_696698434696_000 | computation | Reference Data From Materials Project: {formula:MoCl4,spaceGroup:P2/c,id:mp-684560} |
| RD_696702500138_000 | computation | Reference Data From Materials Project: {formula:LaPd5,spaceGroup:P6/mmm,id:mp-30753} |
| RD_696718801191_000 | computation | Reference Data From Materials Project: {formula:Sm2SiTeO4,spaceGroup:P2_1/c,id:mp-17812} |
| RD_696723480534_000 | computation | Reference Data From Materials Project: {formula:Ca3(AlN2)2,spaceGroup:P2_12_12_1,id:mp-29820} |
| RD_696730830923_000 | computation | Reference Data From Materials Project: {formula:Li6Ti3Cr(PO4)6,spaceGroup:P1,id:mp-762462} |
| RD_696734429167_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2P2(CO7)2,spaceGroup:P-1,id:mp-770266} |
| RD_696748967631_000 | computation | Reference Data From Materials Project: {formula:Tm6CoBi2,spaceGroup:P-62m,id:mp-569871} |
| RD_696797019579_000 | computation | Reference Data From Materials Project: {formula:Sr2MoO4,spaceGroup:I4/mmm,id:mp-19237} |
| RD_696805593936_000 | computation | Reference Data From Materials Project: {formula:Yb(FeO2)2,spaceGroup:R-3m,id:mp-19317} |
| RD_696825989585_000 | computation | Reference Data From Materials Project: {formula:Li5Ti2V3O10,spaceGroup:P-1,id:mp-763978} |
| RD_696826962315_000 | computation | Reference Data From Materials Project: {formula:CsEr(NbBr3)6,spaceGroup:P-31c,id:mp-569903} |
| RD_696834129748_000 | computation | Reference Data From Materials Project: {formula:Li8FeO6,spaceGroup:P-1,id:mp-772250} |
| RD_696837462385_000 | computation | Reference Data From Materials Project: {formula:Li2Te,spaceGroup:Fm-3m,id:mp-2530} |
| RD_696852445590_000 | computation | Reference Data From Materials Project: {formula:MnP2HO7,spaceGroup:P2_1/c,id:mp-745148} |
| RD_696855812847_000 | computation | Reference Data From Materials Project: {formula:BaPIr,spaceGroup:P2_13,id:mp-9078} |
| RD_696865700353_000 | computation | Reference Data From Materials Project: {formula:Rb2AgI3,spaceGroup:Pmnb,id:mp-23399} |
| RD_696886808456_000 | computation | Reference Data From Materials Project: {formula:KBi2,spaceGroup:Fd-3m,id:mp-23279} |
| RD_696892677746_000 | computation | Reference Data From Materials Project: {formula:CaP2(H2O3)3,spaceGroup:P-1,id:mp-706278} |
| RD_696893242977_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_894690687252_000 and ClusterEnergyAndForces_5atom_Si__TE_894690687252_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_696903664534_000 | computation | Reference Data From Materials Project: {formula:HoZn,spaceGroup:Pm-3m,id:mp-2249} |
| RD_696919164690_000 | computation | Reference Data From Materials Project: {formula:KSbO3,spaceGroup:P-1,id:mp-635067} |
| RD_696924099865_000 | computation | Reference Data From Materials Project: {formula:Er3Fe5O12,spaceGroup:Ia-3d,id:mp-566912} |
| RD_696957603883_000 | computation | CMn in AFLOW crystal prototype A6B23_cF116_225_e_acfh (Cr23C6). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_696978166528_000 | computation | Reference Data From Materials Project: {formula:Gd2RuPd,spaceGroup:Fm-3m,id:mp-866052} |
| RD_697026055803_000 | computation | Reference Data From Materials Project: {formula:Mn13Al4Si2(SbO14)2,spaceGroup:C2/m,id:mp-565677} |
| RD_697039226274_000 | computation | Reference Data From Materials Project: {formula:CsNdHgSe3,spaceGroup:Cmcm,id:mp-510065} |
| RD_697042579259_000 | computation | Reference Data From Materials Project: {formula:MnCrRe,spaceGroup:F-43m,id:mp-631383} |
| RD_697045233376_000 | computation | Reference Data From Materials Project: {formula:AlVOs2,spaceGroup:Fm-3m,id:mp-862700} |
| RD_697046101467_000 | computation | Reference Data From Materials Project: {formula:PHOF2,spaceGroup:Pbca,id:mp-698060} |
| RD_697053102080_000 | computation | Reference Data From Materials Project: {formula:GeBi4Te7,spaceGroup:P-3m1,id:mp-29644} |
| RD_697064693435_000 | computation | Reference Data From Materials Project: {formula:La3Ga,spaceGroup:Pm-3m,id:mp-20487} |
| RD_697069394566_000 | computation | Reference Data From Materials Project: {formula:Mn3O4,spaceGroup:Pcmb,id:mp-25696} |
| RD_697075525406_000 | computation | OV in AFLOW crystal prototype A2B_tP48_138_2ij_j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_697083580537_000 | computation | Reference Data From Materials Project: {formula:CsReF8,spaceGroup:P4/nmm,id:mp-29842} |
| RD_697084356226_000 | computation | Reference Data From Materials Project: {formula:Cu3Se2,spaceGroup:P-42_1m,id:mp-20683} |
| RD_697085107647_000 | computation | Reference Data From Materials Project: {formula:La(AlBr4)3,spaceGroup:P3_121,id:mp-568896} |
| RD_697089924383_000 | computation | Reference Data From Materials Project: {formula:Li2FeNi3O8,spaceGroup:P1,id:mp-776318} |
| RD_697091511932_000 | computation | Reference Data From Materials Project: {formula:Ge3Bi2O9,spaceGroup:P6_3/m,id:mp-29218} |
| RD_697091978369_000 | computation | Reference Data From Materials Project: {formula:CaPd3O4,spaceGroup:Pm-3n,id:mp-3315} |
| RD_697110165148_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:R-3m,id:mp-17909} |
| RD_697110951953_000 | computation | Reference Data From Materials Project: {formula:Li10CoNi9O20,spaceGroup:P2/m,id:mp-769507} |
| RD_697120742799_000 | computation | Reference Data From Materials Project: {formula:FeS,spaceGroup:P-3m1,id:mp-849057} |
| RD_697163791060_000 | computation | Reference Data From Materials Project: {formula:Ba3Al5,spaceGroup:P6_3/mmc,id:mp-261} |
| RD_697166722669_000 | computation | Reference Data From Materials Project: {formula:V2Co(PO4)3,spaceGroup:R-3c,id:mp-772401} |
| RD_697180694551_000 | computation | Reference Data From Materials Project: {formula:TiZn(BiO3)2,spaceGroup:I4mm,id:mp-557950} |
| RD_697215076417_000 | computation | Reference Data From Materials Project: {formula:Ag7NO11,spaceGroup:Fm2m,id:mp-37695} |
| RD_697224746021_000 | computation | Reference Data From Materials Project: {formula:Na3CoSiCO7,spaceGroup:P2_1/m,id:mp-771468} |
| RD_697225241838_000 | computation | Reference Data From Materials Project: {formula:TiCl3,spaceGroup:P3_112,id:mp-569756} |
| RD_697241575664_000 | computation | Reference Data From Materials Project: {formula:ThPb3,spaceGroup:Pm-3m,id:mp-21381} |
| RD_697246441053_000 | computation | Reference Data From Materials Project: {formula:MnO2,spaceGroup:I4/m,id:mp-19395} |
| RD_697247770706_000 | computation | Reference Data From Materials Project: {formula:Ba3SrSb2O9,spaceGroup:P-1,id:mp-555078} |
| RD_697263672406_000 | computation | Reference Data From Materials Project: {formula:NaSrP,spaceGroup:P-62m,id:mp-13275} |
| RD_697266667473_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_274732072965_000 and ClusterEnergyAndForces_3atom_Si__TE_274732072965_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_697273939706_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_930486899301_000 and ClusterEnergyAndForces_3atom_Si__TE_930486899301_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_697276952532_000 | computation | Reference Data From Materials Project: {formula:NaI,spaceGroup:Fm-3m,id:mp-23268} |
| RD_697307635997_000 | computation | Co 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_697328135123_000 | computation | Reference Data From Materials Project: {formula:PBr2N,spaceGroup:Pcmn,id:mp-23457} |
| RD_697328510164_000 | computation | Reference Data From Materials Project: {formula:Cs2MgH8(CO5)2,spaceGroup:Pbca,id:mp-733936} |
| RD_697331506978_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_697336372902_000 | computation | Reference Data From Materials Project: {formula:Ag(Mo3S4)2,spaceGroup:R-3,id:mp-675553} |
| RD_697338066592_000 | computation | Reference Data From Materials Project: {formula:K2PrCl5,spaceGroup:Pcmn,id:mp-569967} |
| RD_697353699528_000 | computation | Reference Data From Materials Project: {formula:Li2AgF5,spaceGroup:P1,id:mp-753316} |
| RD_697393878004_000 | computation | Reference Data From Materials Project: {formula:As2Pd,spaceGroup:Pa3,id:mp-20465} |
| RD_697417164253_000 | computation | Ta in AFLOW crystal prototype A_tP30_136_af2ij (beta-U). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_697419022971_000 | computation | Reference Data From Materials Project: {formula:Cr3B7ClO13,spaceGroup:F-43c,id:mp-566691} |
| RD_697426078184_000 | computation | Reference Data From Materials Project: {formula:Na3CoSiBO7,spaceGroup:P2_1/m,id:mp-771760} |
| RD_697436059672_000 | computation | Reference Data From Materials Project: {formula:La13Cd58,spaceGroup:P6_3/mmc,id:mp-581920} |
| RD_697444272331_000 | computation | Reference Data From Materials Project: {formula:NdBiO4,spaceGroup:C2/c,id:mp-756400} |
| RD_697454182236_000 | computation | Reference Data From Materials Project: {formula:CeMgCu2,spaceGroup:P6_3/mmc,id:mp-22237} |
| RD_697458623859_000 | computation | Reference Data From Materials Project: {formula:GdTlSe2,spaceGroup:R-3m,id:mp-569393} |
| RD_697492223259_000 | computation | Reference Data From Materials Project: {formula:LiMn2O2F3,spaceGroup:C2,id:mp-766972} |
| RD_697523029971_000 | computation | Reference Data From Materials Project: {formula:BaCuAs,spaceGroup:P6_3/mmc,id:mp-9898} |
| RD_697535741428_000 | computation | Reference Data From Materials Project: {formula:BaTa2Bi2O9,spaceGroup:I4/mmm,id:mp-23611} |
| RD_697540989614_000 | computation | Reference Data From Materials Project: {formula:Mg3Rh,spaceGroup:P6_3cm,id:mp-542429} |
| RD_697548955466_000 | computation | Reference Data From Materials Project: {formula:CsCuO,spaceGroup:Cmcm,id:mp-541037} |
| RD_697602649933_000 | computation | Reference Data From Materials Project: {formula:CrN,spaceGroup:Fm-3m,id:mp-2132} |
| RD_697619202068_000 | computation | Reference Data From Materials Project: {formula:Cs2LiIr(CN)6,spaceGroup:Fm-3m,id:mp-574653} |
| RD_697629240811_000 | computation | Reference Data From Materials Project: {formula:Na2S,spaceGroup:Pmnb,id:mp-556978} |
| RD_697672739313_000 | computation | Reference Data From Materials Project: {formula:HfP2H4O9,spaceGroup:P2_1/c,id:mp-697652} |
| RD_697684582066_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-850234} |
| RD_697684953216_000 | computation | Reference Data From Materials Project: {formula:NbF3,spaceGroup:Pm-3m,id:mp-1795} |
| RD_697690502695_000 | computation | Reference Data From Materials Project: {formula:PaGaFe2,spaceGroup:Fm-3m,id:mp-861976} |
| RD_697718565707_000 | computation | Reference Data From Materials Project: {formula:SrH12(ClO3)2,spaceGroup:P321,id:mp-23885} |
| RD_697730576727_000 | computation | Reference Data From Materials Project: {formula:CsK5Zn4Sn5S17,spaceGroup:I-4m2,id:mp-641018} |
| RD_697732385106_000 | computation | Reference Data From Materials Project: {formula:LiCr2CoO6,spaceGroup:Cm,id:mp-763359} |
| RD_697732469789_000 | computation | CdS in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_697745849507_000 | computation | NiO 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_697752007125_000 | computation | Reference Data From Materials Project: {formula:Li7NbS6,spaceGroup:P2_13,id:mp-768990} |
| RD_697766294280_000 | computation | Reference Data From Materials Project: {formula:Na3NiBPO7,spaceGroup:P2_1/m,id:mp-770066} |
| RD_697778707411_000 | computation | Reference Data From Materials Project: {formula:V2B(PO4)3,spaceGroup:P6_3/m,id:mp-578912} |
| RD_697788544890_000 | computation | Reference Data From Materials Project: {formula:CaZn11,spaceGroup:I4_1/amd,id:mp-18567} |
| RD_697803385266_000 | computation | Reference Data From Materials Project: {formula:MnGePd,spaceGroup:P-62m,id:mp-610972} |
| RD_697809815712_000 | computation | Reference Data From Materials Project: {formula:Na2LiAlF6,spaceGroup:P2_1/c,id:mp-6604} |
| RD_697820271813_000 | computation | Reference Data From Materials Project: {formula:CeTmS3,spaceGroup:Pmnb,id:mp-683985} |
| RD_697835710028_000 | computation | Reference Data From Materials Project: {formula:WCl3,spaceGroup:R-3,id:mp-23269} |
| RD_697839466179_000 | computation | Reference Data From Materials Project: {formula:Mg41Al67,spaceGroup:Pm-3m,id:mp-568106} |
| RD_697853290154_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P-3c1,id:mp-765099} |
| RD_697869943332_000 | computation | Reference Data From Materials Project: {formula:In4Ag9,spaceGroup:P-43m,id:mp-21975} |
| RD_697874898493_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571579} |
| RD_697880089128_000 | computation | Reference Data From Materials Project: {formula:BaNb2Fe2(PO4)6,spaceGroup:P2_1/c,id:mp-705895} |
| RD_697911357248_000 | computation | Reference Data From Materials Project: {formula:Y(AlGe)2,spaceGroup:P-3m1,id:mp-10521} |
| RD_697913606898_000 | computation | Reference Data From Materials Project: {formula:Li2SiCuO4,spaceGroup:Pmn2_1,id:mp-752858} |
| RD_697921148768_000 | computation | Reference Data From Materials Project: {formula:Cu3B7IO13,spaceGroup:F-43c,id:mp-651682} |
| RD_697922902309_000 | computation | Reference Data From Materials Project: {formula:ThBrN,spaceGroup:P4/nmm,id:mp-28066} |
| RD_697940213627_000 | computation | Reference Data From Materials Project: {formula:LiVF3,spaceGroup:Pnma,id:mp-765157} |
| RD_697948206578_000 | computation | Reference Data From Materials Project: {formula:P4S(NF)6,spaceGroup:P2_1/c,id:mp-556050} |
| RD_697949932294_000 | computation | BeO in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_697955766273_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-555782} |
| RD_697963700857_000 | computation | Reference Data From Materials Project: {formula:Li3(NiO2)5,spaceGroup:P1,id:mp-762386} |
| RD_697977925604_000 | computation | Reference Data From Materials Project: {formula:Ca2Si5N8,spaceGroup:Pcab,id:mp-570645} |
| RD_697983655294_000 | computation | Reference Data From Materials Project: {formula:LaBMoO6,spaceGroup:P2_1/c,id:mp-566760} |
| RD_697994912610_000 | computation | Reference Data From Materials Project: {formula:ZrIn3,spaceGroup:I4/mmm,id:mp-570578} |
| RD_698018846285_000 | computation | Reference Data From Materials Project: {formula:FeH4Br3N,spaceGroup:P6_3,id:mp-865922} |
| RD_698045479264_000 | computation | Reference Data From Materials Project: {formula:Nb3Ge,spaceGroup:Pm-3n,id:mp-1373} |
| RD_698053037855_000 | computation | Reference Data From Materials Project: {formula:Ca2CuTe4(ClO5)2,spaceGroup:P-1,id:mp-558663} |
| RD_698069056674_000 | computation | Reference Data From Materials Project: {formula:Li2TlPd,spaceGroup:Fm-3m,id:mp-865863} |
| RD_698081475479_000 | computation | Reference Data From Materials Project: {formula:PbO,spaceGroup:P4_2/mmc,id:mp-677074} |
| RD_698103598786_000 | computation | Reference Data From Materials Project: {formula:CoSiO4,spaceGroup:Pbn2_1,id:mp-633897} |
| RD_698107461399_000 | computation | Reference Data From Materials Project: {formula:TlNO2,spaceGroup:P3_121,id:mp-4453} |
| RD_698109054081_000 | computation | Reference Data From Materials Project: {formula:Zr2CuOs,spaceGroup:Fm-3m,id:mp-864897} |
| RD_698110706586_000 | computation | Reference Data From Materials Project: {formula:LiZnAu2,spaceGroup:Fm-3m,id:mp-861932} |
| RD_698120780758_000 | computation | Reference Data From Materials Project: {formula:NbO2,spaceGroup:Pbca,id:mp-776975} |
| RD_698120783959_000 | computation | Reference Data From Materials Project: {formula:CrAs,spaceGroup:Pmnb,id:mp-20717} |
| RD_698121582268_000 | computation | Reference Data From Materials Project: {formula:PaZnRu2,spaceGroup:Fm-3m,id:mp-862843} |
| RD_698124749726_000 | computation | Reference Data From Materials Project: {formula:LiCu(HO)4,spaceGroup:Pna2_1,id:mp-759472} |
| RD_698125134410_000 | computation | Reference Data From Materials Project: {formula:Er5BiPt2,spaceGroup:I4/mcm,id:mp-31462} |
| RD_698133820107_000 | computation | Reference Data From Materials Project: {formula:AgI,spaceGroup:P6_3mc,id:mp-580941} |
| RD_698142722023_000 | computation | Reference Data From Materials Project: {formula:YMoClO4,spaceGroup:C2/m,id:mp-566749} |
| RD_698144503437_000 | computation | Reference Data From Materials Project: {formula:NdAl,spaceGroup:Pbcm,id:mp-864637} |
| RD_698149203738_000 | computation | Reference Data From Materials Project: {formula:LiFe8(BO3)8,spaceGroup:P1,id:mp-764566} |
| RD_698155539039_000 | computation | Reference Data From Materials Project: {formula:BaUTiO6,spaceGroup:P2_1/c,id:mp-560110} |
| RD_698157087608_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(CO3)2,spaceGroup:P2_1/c,id:mp-762005} |
| RD_698175309023_000 | computation | Reference Data From Materials Project: {formula:Ga2Fe2Bi2O9,spaceGroup:Pmcb,id:mp-649039} |
| RD_698190125105_000 | computation | Reference Data From Materials Project: {formula:Ce5NiGe2,spaceGroup:P4/ncc,id:mp-616173} |
| RD_698269151924_000 | computation | Reference Data From Materials Project: {formula:Ca4La4Mn7NiO24,spaceGroup:P1,id:mp-697834} |
| RD_698303396998_000 | computation | Reference Data From Materials Project: {formula:KNbSe2,spaceGroup:P6_3/mmc,id:mp-7940} |
| RD_698338461249_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-766603} |
| RD_698340846986_000 | computation | Reference Data From Materials Project: {formula:V5Sb(PO4)6,spaceGroup:R3,id:mp-770673} |
| RD_698344002807_000 | computation | Reference Data From Materials Project: {formula:RbTaO3,spaceGroup:P-1,id:mp-780619} |
| RD_698374060589_000 | computation | CTi in AFLOW crystal prototype AB2_cF48_227_c_e (CTi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_698375773283_000 | computation | Reference Data From Materials Project: {formula:VGaO3,spaceGroup:Pnma,id:mp-769857} |
| RD_698386033703_000 | computation | Reference Data From Materials Project: {formula:Rb3NaBe2F8,spaceGroup:P-3m1,id:mp-13630} |
| RD_698386932735_000 | computation | Reference Data From Materials Project: {formula:LiAcTl2,spaceGroup:Fm-3m,id:mp-862549} |
| RD_698407908778_000 | computation | Reference Data From Materials Project: {formula:Sr2FeN2,spaceGroup:P-1,id:mp-28771} |
| RD_698413060139_000 | computation | Reference Data From Materials Project: {formula:Li3MnO2F,spaceGroup:P-1,id:mp-764349} |
| RD_698449025856_000 | computation | Reference Data From Materials Project: {formula:Yb2LiPd,spaceGroup:Fm-3m,id:mp-864771} |
| RD_698453122296_000 | computation | Reference Data From Materials Project: {formula:TbAg3H6C6(N2O)3,spaceGroup:P6_3/mcm,id:mp-23772} |
| RD_698463179450_000 | computation | Reference Data From Materials Project: {formula:Fe3Co2Sb(PO4)6,spaceGroup:R3,id:mp-763277} |
| RD_698470487382_000 | computation | Reference Data From Materials Project: {formula:CsMgH3,spaceGroup:R-3m,id:mp-23751} |
| RD_698471855182_000 | computation | FeO 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_698472660793_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Ccc2,id:mp-761560} |
| RD_698489010334_000 | computation | Reference Data From Materials Project: {formula:TiAlRh2,spaceGroup:Fm-3m,id:mp-866153} |
| RD_698499717877_000 | computation | Reference Data From Materials Project: {formula:Ba(LaSe2)2,spaceGroup:I-42d,id:mp-37741} |
| RD_698502248130_000 | computation | Reference Data From Materials Project: {formula:TiMn5(PO4)6,spaceGroup:R3,id:mp-772326} |
| RD_698503318776_000 | computation | Reference Data From Materials Project: {formula:VFe2Si,spaceGroup:Fm-3m,id:mp-4595} |
| RD_698577849114_000 | computation | Reference Data From Materials Project: {formula:FeSiO3,spaceGroup:Pcab,id:mp-630331} |
| RD_698616929671_000 | computation | Reference Data From Materials Project: {formula:ScAgO2,spaceGroup:P6_3/mmc,id:mp-11022} |
| RD_698622352017_000 | computation | Reference Data From Materials Project: {formula:KNaMg2Si4(O5F)2,spaceGroup:C2/m,id:mp-561491} |
| RD_698635081597_000 | computation | Reference Data From Materials Project: {formula:LiCaGaN2,spaceGroup:P2_1/c,id:mp-570948} |
| RD_698663373007_000 | computation | Reference Data From Materials Project: {formula:V2Zn4O9,spaceGroup:P2_1,id:mp-504923} |
| RD_698688664230_000 | computation | Reference Data From Materials Project: {formula:Li3Sn2(PO3)7,spaceGroup:P-1,id:mp-757560} |
| RD_698689600630_000 | computation | Reference Data From Materials Project: {formula:LiMn2F5,spaceGroup:Pna2_1,id:mp-777710} |
| RD_698722996320_000 | computation | Reference Data From Materials Project: {formula:Cs2Zr2ZnH12(OF2)6,spaceGroup:P2_1/c,id:mp-697946} |
| RD_698723190656_000 | computation | Reference Data From Materials Project: {formula:Ti4FeBi2,spaceGroup:I4/mcm,id:mp-570271} |
| RD_698729871098_000 | computation | Reference Data From Materials Project: {formula:KSb2PO8,spaceGroup:C2/c,id:mp-556756} |
| RD_698741077155_000 | computation | Reference Data From Materials Project: {formula:Cd(GaTe2)2,spaceGroup:I-4,id:mp-13949} |
| RD_698762780880_000 | computation | Reference Data From Materials Project: {formula:VOF2,spaceGroup:P-1,id:mp-773549} |
| RD_698771881223_000 | computation | P in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_698774916515_000 | computation | Reference Data From Materials Project: {formula:SnS16(Cl2O)2,spaceGroup:P2_1/c,id:mp-614997} |
| RD_698778405411_000 | computation | Reference Data From Materials Project: {formula:Cu9S5,spaceGroup:P-1,id:mp-684710} |
| RD_698783370931_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Mn3(NiO8)2,spaceGroup:Cm,id:mp-770507} |
| RD_698792032032_000 | computation | Reference Data From Materials Project: {formula:Sr6La14Mg7Ti13O60,spaceGroup:P1,id:mp-691028} |
| RD_698803798577_000 | computation | Reference Data From Materials Project: {formula:Ti4Fe2O,spaceGroup:Fd-3m,id:mp-541623} |
| RD_698812810921_000 | computation | Reference Data From Materials Project: {formula:NaZnP,spaceGroup:P4/nmm,id:mp-4824} |
| RD_698813132140_000 | computation | Reference Data From Materials Project: {formula:Sm2(PPt2)3,spaceGroup:I4_1/amd,id:mp-570141} |
| RD_698823558644_000 | computation | Reference Data From Materials Project: {formula:Sb24(Cl7F17)5,spaceGroup:P1,id:mp-532120} |
| RD_698834127495_000 | computation | Reference Data From Materials Project: {formula:Li4VCr3O8,spaceGroup:P-1,id:mp-769609} |
| RD_698847363047_000 | computation | Reference Data From Materials Project: {formula:Li3Al2VO6,spaceGroup:C2/m,id:mp-770102} |
| RD_698855847435_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3V2Cr3O16,spaceGroup:Cm,id:mp-780134} |
| RD_698863735196_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:Cm,id:mp-764521} |
| RD_698873234179_000 | computation | Reference Data From Materials Project: {formula:Zn2Hg2OF6,spaceGroup:Fd-3m,id:mp-17972} |
| RD_698911702271_000 | computation | Reference Data From Materials Project: {formula:B8H10N,spaceGroup:P2_1/c,id:mp-733481} |
| RD_698927577445_000 | computation | Reference Data From Materials Project: {formula:Ta2CrNO5,spaceGroup:C2mm,id:mp-849681} |
| RD_698946727552_000 | computation | Reference Data From Materials Project: {formula:Ba3NiSb2O9,spaceGroup:P6_3/mmc,id:mp-19697} |
| RD_698961754270_000 | computation | Reference Data From Materials Project: {formula:Yb6Co30P19,spaceGroup:P-6,id:mp-568202} |
| RD_698983746998_000 | computation | Reference Data From Materials Project: {formula:NdMn2,spaceGroup:P6_3/mmc,id:mp-569334} |
| RD_698985544915_000 | computation | C in AFLOW crystal prototype A_hP4_194_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_699011427749_000 | computation | HgSe 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_699018835178_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I4_1/amd,id:mp-555521} |
| RD_699019896656_000 | computation | Reference Data From Materials Project: {formula:Nb2Al,spaceGroup:P4_2/mnm,id:mp-18427} |
| RD_699042900749_000 | computation | Reference Data From Materials Project: {formula:Y2C3,spaceGroup:I-43d,id:mp-1695} |
| RD_699079543396_000 | computation | Reference Data From Materials Project: {formula:Mg3Si8Ir3,spaceGroup:F-43m,id:mp-569313} |
| RD_699088212203_000 | computation | Reference Data From Materials Project: {formula:MnAl2O4,spaceGroup:Fd-3m,id:mp-774150} |
| RD_699093387692_000 | computation | Reference Data From Materials Project: {formula:Nd6Fe13Sb,spaceGroup:I4/mcm,id:mp-568431} |
| RD_699103626010_000 | computation | Reference Data From Materials Project: {formula:Na2CoP4(H4O5)4,spaceGroup:P2_1/c,id:mp-762847} |
| RD_699127060694_000 | computation | Reference Data From Materials Project: {formula:Li6CuO4,spaceGroup:P4_2/nmc,id:mp-752512} |
| RD_699128147085_000 | computation | Reference Data From Materials Project: {formula:Nb2CoO6,spaceGroup:C2/m,id:mp-699370} |
| RD_699154434655_000 | computation | Reference Data From Materials Project: {formula:MgCl2,spaceGroup:P-1,id:mp-570782} |
| RD_699176343039_000 | computation | Reference Data From Materials Project: {formula:Ba2LaReO6,spaceGroup:Fm-3m,id:mp-20958} |
| RD_699178368152_000 | computation | Reference Data From Materials Project: {formula:Cr2O3,spaceGroup:Pbna,id:mp-776526} |
| RD_699201270098_000 | computation | Reference Data From Materials Project: {formula:EuBRh3,spaceGroup:Pm-3m,id:mp-510377} |
| RD_699210697124_000 | computation | Reference Data From Materials Project: {formula:EuK2Ta5O15,spaceGroup:P4/mbm,id:mp-565929} |
| RD_699219395402_000 | computation | Reference Data From Materials Project: {formula:LiMo2P3O13,spaceGroup:P2_1/c,id:mp-32125} |
| RD_699221261713_000 | computation | Reference Data From Materials Project: {formula:Li4Be3P3BrO12,spaceGroup:P-43n,id:mp-554560} |
| RD_699230036160_000 | computation | Reference Data From Materials Project: {formula:Tb3SiBr3,spaceGroup:I4_132,id:mp-30232} |
| RD_699231158363_000 | computation | Reference Data From Materials Project: {formula:Pm2CdIn,spaceGroup:Fm-3m,id:mp-862996} |
| RD_699242094979_000 | computation | Reference Data From Materials Project: {formula:ErCo2,spaceGroup:Fd-3m,id:mp-537} |
| RD_699244218382_000 | computation | Reference Data From Materials Project: {formula:Rb8AlAu3O4,spaceGroup:P2_12_12_1,id:mp-559984} |
| RD_699247073665_000 | computation | Reference Data From Materials Project: {formula:Gd3CuGeS7,spaceGroup:P6_3,id:mp-573114} |
| RD_699256113673_000 | computation | Reference Data From Materials Project: {formula:Li3CrP2O9,spaceGroup:P1,id:mp-540458} |
| RD_699263109227_000 | computation | Reference Data From Materials Project: {formula:SnCl8O25,spaceGroup:P3,id:mp-741677} |
| RD_699279791122_000 | computation | Reference Data From Materials Project: {formula:Nb5As3,spaceGroup:Pmcn,id:mp-623038} |
| RD_699292541873_000 | computation | Reference Data From Materials Project: {formula:Te2Ir,spaceGroup:P-3m1,id:mp-2285} |
| RD_699296622183_000 | computation | Reference Data From Materials Project: {formula:Mg2Tl,spaceGroup:P-62m,id:mp-567244} |
| RD_699371071735_000 | computation | Reference Data From Materials Project: {formula:FePd3,spaceGroup:Pm-3m,id:mp-21845} |
| RD_699380761341_000 | computation | Reference Data From Materials Project: {formula:NaCl,spaceGroup:Fm-3m,id:mp-22862} |
| RD_699383081441_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_699441575819_000 | computation | Reference Data From Materials Project: {formula:Co3AgP3(HO6)2,spaceGroup:C2/c,id:mp-25684} |
| RD_699462435593_000 | computation | Reference Data From Materials Project: {formula:CoP2O7,spaceGroup:P-1,id:mp-540262} |
| RD_699462861416_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:Cmcm,id:mp-775777} |
| RD_699465979482_000 | computation | Reference Data From Materials Project: {formula:Ho2TeO2,spaceGroup:P-3m1,id:mp-768908} |
| RD_699484889401_000 | computation | Reference Data From Materials Project: {formula:Li5FeO3F,spaceGroup:Cc2m,id:mp-765920} |
| RD_699494160704_000 | computation | Reference Data From Materials Project: {formula:BaGe2B,spaceGroup:F-43m,id:mp-631556} |
| RD_699521666857_000 | computation | Reference Data From Materials Project: {formula:USb2F15,spaceGroup:P2_1/c,id:mp-669523} |
| RD_699523476607_000 | computation | Reference Data From Materials Project: {formula:Yb2Cu4As3,spaceGroup:P-62m,id:mp-16668} |
| RD_699523633591_000 | computation | Reference Data From Materials Project: {formula:ThB2Ru3,spaceGroup:P6/mmm,id:mp-3223} |
| RD_699535694495_000 | computation | Reference Data From Materials Project: {formula:EuZr3F15,spaceGroup:P-1,id:mp-532491} |
| RD_699566153784_000 | computation | Reference Data From Materials Project: {formula:CeHSO5,spaceGroup:P2_1/c,id:mp-510452} |
| RD_699572488059_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_241393284053_000 and ClusterEnergyAndForces_3atom_Si__TE_241393284053_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_699597567489_000 | computation | Reference Data From Materials Project: {formula:CoH6C2S2N2O3,spaceGroup:C2/c,id:mp-743619} |
| RD_699598994663_000 | computation | Si in AFLOW crystal prototype A_cI16_206_c (BC8). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_699602563369_000 | computation | Reference Data From Materials Project: {formula:Na5VO4,spaceGroup:Pbca,id:mp-774376} |
| RD_699606036451_000 | computation | Reference Data From Materials Project: {formula:SiSbOs2,spaceGroup:F-43m,id:mp-631368} |
| RD_699609096612_000 | computation | Reference Data From Materials Project: {formula:Li2MnP2HO8,spaceGroup:P2_1,id:mp-781059} |
| RD_699640258957_000 | computation | Reference Data From Materials Project: {formula:Sm2Pb2O7,spaceGroup:P2_1/c,id:mp-778141} |
| RD_699653464535_000 | computation | Reference Data From Materials Project: {formula:Ga2Te5,spaceGroup:I4/m,id:mp-2371} |
| RD_699657833098_000 | computation | Reference Data From Materials Project: {formula:YNb2NO5,spaceGroup:Pc,id:mp-776443} |
| RD_699683950464_000 | computation | Reference Data From Materials Project: {formula:KFeF3,spaceGroup:Pm-3m,id:mp-556891} |
| RD_699702914400_000 | computation | Reference Data From Materials Project: {formula:Ta2Bi4O11,spaceGroup:P-1,id:mp-29680} |
| RD_699704019677_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_395149446741_000 and ClusterEnergyAndForces_7atom_Si__TE_395149446741_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_699710497957_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_832157574980_000 and ClusterEnergyAndForces_6atom_Si__TE_832157574980_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_699715347906_000 | computation | Reference Data From Materials Project: {formula:LiCr(GeO3)2,spaceGroup:P2_1/c,id:mp-25742} |
| RD_699722077740_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(PO4)2,spaceGroup:P2_1/m,id:mp-761408} |
| RD_699763849448_000 | computation | Reference Data From Materials Project: {formula:Li2Hf2O5,spaceGroup:P2_1/c,id:mp-770743} |
| RD_699771057822_000 | computation | Reference Data From Materials Project: {formula:GeSb,spaceGroup:Fm-3m,id:mp-9935} |
| RD_699781680295_000 | computation | MoPt in AFLOW crystal prototype AB2_oI6_71_a_e (MoPt2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_699788189832_000 | computation | Reference Data From Materials Project: {formula:Ge,spaceGroup:Fmmm,id:mp-148} |
| RD_699799404890_000 | computation | Reference Data From Materials Project: {formula:Ti8O13,spaceGroup:R-3,id:mp-752989} |
| RD_699833605267_000 | computation | Reference Data From Materials Project: {formula:GeTe,spaceGroup:Fm-3m,id:mp-2612} |
| RD_699841325363_000 | computation | Reference Data From Materials Project: {formula:BaW6O19,spaceGroup:Cm,id:mp-690123} |
| RD_699862679558_000 | computation | Reference Data From Materials Project: {formula:ZnCr2O4,spaceGroup:Fd-3m,id:mp-19410} |
| RD_699874840368_000 | computation | Reference Data From Materials Project: {formula:Li3Al2FeO6,spaceGroup:P-1,id:mp-772435} |
| RD_699890842883_000 | computation | Reference Data From Materials Project: {formula:Li3(FeO3)2,spaceGroup:C2/c,id:mp-765423} |
| RD_699927533655_000 | computation | Reference Data From Materials Project: {formula:TaCuO3,spaceGroup:C2/m,id:mp-756050} |
| RD_699930244608_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P2_13,id:mp-8059} |
| RD_699959871566_000 | computation | Reference Data From Materials Project: {formula:TlCdBr3,spaceGroup:Pmnb,id:mp-28219} |
| RD_699990022743_000 | computation | Reference Data From Materials Project: {formula:LiHoHg2,spaceGroup:Fm-3m,id:mp-861874} |
| RD_699996790360_000 | computation | Reference Data From Materials Project: {formula:CuPO4,spaceGroup:R3,id:mp-673047} |
| RD_700004753209_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_700020826139_000 | computation | Reference Data From Materials Project: {formula:Ti3O,spaceGroup:P312,id:mp-557812} |
| RD_700040085535_000 | computation | Reference Data From Materials Project: {formula:Na14Cd2O9,spaceGroup:P-3,id:mp-27559} |
| RD_700041550838_000 | computation | Reference Data From Materials Project: {formula:UO3,spaceGroup:I4_1/amd,id:mp-294} |
| RD_700057514492_000 | computation | Unstable stacking energy (gamma_us) fcc Pd at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_700075273674_000 | computation | Reference Data From Materials Project: {formula:LiCu(PO3)3,spaceGroup:Pmcn,id:mp-761755} |
| RD_700096022364_000 | computation | Reference Data From Materials Project: {formula:Mg2H6Os,spaceGroup:Fm-3m,id:mp-643002} |
| RD_700099807332_000 | computation | Reference Data From Materials Project: {formula:Li6TiFe5O12,spaceGroup:C2,id:mp-868572} |
| RD_700124872659_000 | computation | Reference Data From Materials Project: {formula:GdScS3,spaceGroup:Pbnm,id:mp-510490} |
| RD_700127225608_000 | computation | Reference Data From Materials Project: {formula:LaSb,spaceGroup:Fm-3m,id:mp-1065} |
| RD_700130568454_000 | computation | Reference Data From Materials Project: {formula:Ge3Mo5,spaceGroup:I4/mcm,id:mp-17094} |
| RD_700136734055_000 | computation | Reference Data From Materials Project: {formula:Li17(CoO4)4,spaceGroup:Pm,id:mp-771225} |
| RD_700144471582_000 | computation | Reference Data From Materials Project: {formula:Al2P2H9NO11,spaceGroup:P2_1/c,id:mp-23819} |
| RD_700150630767_000 | computation | Reference Data From Materials Project: {formula:H3PbS2N3,spaceGroup:P2_1/c,id:mp-722351} |
| RD_700167185961_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_700170109741_000 | computation | Reference Data From Materials Project: {formula:InBr,spaceGroup:Ccmm,id:mp-22870} |
| RD_700187099644_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-626431} |
| RD_700189536545_000 | computation | Reference Data From Materials Project: {formula:Mn3(CuBi)4,spaceGroup:Fm-3m,id:mp-30450} |
| RD_700202287290_000 | computation | Reference Data From Materials Project: {formula:Mn2Sn(PO4)3,spaceGroup:R-3c,id:mp-775534} |
| RD_700211899645_000 | computation | Reference Data From Materials Project: {formula:Mn3GaC,spaceGroup:Pm-3m,id:mp-20164} |
| RD_700216688330_000 | computation | Reference Data From Materials Project: {formula:TaN,spaceGroup:P-6m2,id:mp-1459} |
| RD_700233596448_000 | computation | Reference Data From Materials Project: {formula:Mg3As2,spaceGroup:Pn-3m,id:mp-7844} |
| RD_700256446235_000 | computation | Reference Data From Materials Project: {formula:Ni(SO4)2,spaceGroup:R3,id:mp-773676} |
| RD_700300883670_000 | computation | Reference Data From Materials Project: {formula:Li2MnP2O7,spaceGroup:P-1,id:mp-695780} |
| RD_700329214201_000 | computation | Reference Data From Materials Project: {formula:Cd3Au,spaceGroup:P6_3cm,id:mp-30370} |
| RD_700335552045_000 | computation | Reference Data From Materials Project: {formula:KBaSn,spaceGroup:F-43m,id:mp-962073} |
| RD_700350110787_000 | computation | Reference Data From Materials Project: {formula:Ba2CaY(Co4O7)2,spaceGroup:P3m1,id:mp-698728} |
| RD_700396307415_000 | computation | Reference Data From Materials Project: {formula:Ca3TaGa3(SiO7)2,spaceGroup:P321,id:mp-6853} |
| RD_700400440619_000 | computation | Reference Data From Materials Project: {formula:K2LiAlP2,spaceGroup:Imcb,id:mp-6450} |
| RD_700404836339_000 | computation | Reference Data From Materials Project: {formula:Li2FeS2,spaceGroup:P4_2/mcm,id:mp-756187} |
| RD_700434494967_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_700458084639_000 | computation | Reference Data From Materials Project: {formula:Fe2(CO3)3,spaceGroup:R3,id:mp-763595} |
| RD_700470300232_000 | computation | Reference Data From Materials Project: {formula:SnPt,spaceGroup:P6_3/mmc,id:mp-19856} |
| RD_700481703160_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:Pnma,id:mp-775778} |
| RD_700507144521_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2P2(CO7)2,spaceGroup:P1,id:mp-769701} |
| RD_700520637427_000 | computation | Reference Data From Materials Project: {formula:OsOF5,spaceGroup:Pc2_1n,id:mp-555514} |
| RD_700551076574_000 | computation | Reference Data From Materials Project: {formula:Sr2NiMoO6,spaceGroup:Fm-3m,id:mp-25053} |
| RD_700553610419_000 | computation | Reference Data From Materials Project: {formula:Pb3O4,spaceGroup:Pmcb,id:mp-636813} |
| RD_700556516745_000 | computation | Reference Data From Materials Project: {formula:B5H8,spaceGroup:Pbn2_1,id:mp-29611} |
| RD_700570470584_000 | computation | Reference Data From Materials Project: {formula:Ba(HoTe2)2,spaceGroup:Pmnb,id:mp-17273} |
| RD_700584917115_000 | computation | Reference Data From Materials Project: {formula:La4Rh3,spaceGroup:I-43d,id:mp-626} |
| RD_700592079191_000 | computation | Reference Data From Materials Project: {formula:KSb(PO4)2,spaceGroup:R-3,id:mp-554155} |
| RD_700616861125_000 | computation | Reference Data From Materials Project: {formula:MgMnGe,spaceGroup:P4/nmm,id:mp-20354} |
| RD_700628153129_000 | computation | NU 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_700632340445_000 | computation | Reference Data From Materials Project: {formula:Sr2YReO6,spaceGroup:Fm-3m,id:mp-7889} |
| RD_700650469790_000 | computation | H 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_700653880078_000 | computation | Reference Data From Materials Project: {formula:TmAlSi,spaceGroup:Cmcm,id:mp-571506} |
| RD_700654563457_000 | computation | Reference Data From Materials Project: {formula:SrCrO3,spaceGroup:Cc2m,id:mp-781082} |
| RD_700664333180_000 | computation | Reference Data From Materials Project: {formula:CSCl2,spaceGroup:P2_1/c,id:mp-554711} |
| RD_700705917136_000 | computation | Reference Data From Materials Project: {formula:EuKGeS4,spaceGroup:P2_1,id:mp-21903} |
| RD_700732212424_000 | computation | Reference Data From Materials Project: {formula:Ho7FeI12,spaceGroup:R-3,id:mp-567566} |
| RD_700735803066_000 | computation | Reference Data From Materials Project: {formula:K2Se3,spaceGroup:Ccm2_1,id:mp-7670} |
| RD_700744359305_000 | computation | Reference Data From Materials Project: {formula:Rb3Nd2(NO3)9,spaceGroup:P4_332,id:mp-667380} |
| RD_700748639978_000 | computation | Reference Data From Materials Project: {formula:YbPaRu2,spaceGroup:Fm-3m,id:mp-865828} |
| RD_700753732215_000 | computation | BN in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_700761009161_000 | computation | Reference Data From Materials Project: {formula:PmBiAu2,spaceGroup:Fm-3m,id:mp-862879} |
| RD_700782567198_000 | computation | Reference Data From Materials Project: {formula:BaV13O18,spaceGroup:R-3,id:mp-510249} |
| RD_700786292675_000 | computation | Reference Data From Materials Project: {formula:SrH12C4S4(NO4)2,spaceGroup:P2_1/c,id:mp-559027} |
| RD_700796663595_000 | computation | Reference Data From Materials Project: {formula:LiCa3RuO6,spaceGroup:R-3c,id:mp-6342} |
| RD_700851682921_000 | computation | Reference Data From Materials Project: {formula:Li3NbS4,spaceGroup:I-43m,id:mp-769032} |
| RD_700866761215_000 | computation | Reference Data From Materials Project: {formula:SmPt3,spaceGroup:Pm-3m,id:mp-30845} |
| RD_700868854032_000 | computation | Reference Data From Materials Project: {formula:CdC2(SN)2,spaceGroup:P2_1/c,id:mp-540903} |
| RD_700870991068_000 | computation | Reference Data From Materials Project: {formula:DyAl3,spaceGroup:P6_3/mmc,id:mp-569981} |
| RD_700879092594_000 | computation | Reference Data From Materials Project: {formula:NaTi4O8,spaceGroup:P2_1/c,id:mp-757433} |
| RD_700880265505_000 | computation | Reference Data From Materials Project: {formula:K8Th(MoO4)6,spaceGroup:P-1,id:mp-566531} |
| RD_700884462847_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P-31c,id:mp-773575} |
| RD_700886503001_000 | computation | Reference Data From Materials Project: {formula:HfSiRu2,spaceGroup:Fm-3m,id:mp-866062} |
| RD_700887230953_000 | computation | Reference Data From Materials Project: {formula:Ca3Ga2Si(SnO6)2,spaceGroup:I4_1/acd,id:mp-695070} |
| RD_700896946367_000 | computation | Reference Data From Materials Project: {formula:Tl4SnS3,spaceGroup:P4/ncc,id:mp-9622} |
| RD_700901955639_000 | computation | Reference Data From Materials Project: {formula:Fe12PbO19,spaceGroup:P6_3/mmc,id:mp-566646} |
| RD_700917509516_000 | computation | Reference Data From Materials Project: {formula:Li6TeO6,spaceGroup:R-3,id:mp-782005} |
| RD_700928654187_000 | computation | Reference Data From Materials Project: {formula:TaGaFe2,spaceGroup:Fm-3m,id:mp-867507} |
| RD_700937924290_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4(BO3)4,spaceGroup:P1,id:mp-764486} |
| RD_700943622916_000 | computation | Reference Data From Materials Project: {formula:Li7Ti11O24,spaceGroup:C2/m,id:mp-766393} |
| RD_700946307141_000 | computation | Reference Data From Materials Project: {formula:NbTeBr3,spaceGroup:P2/c,id:mp-28038} |
| RD_700962111747_000 | computation | Reference Data From Materials Project: {formula:CsIn3,spaceGroup:I-4m2,id:mp-542339} |
| RD_700978866167_000 | computation | Reference Data From Materials Project: {formula:CsMgBr3,spaceGroup:P6_3/mmc,id:mp-29750} |
| RD_700988525658_000 | computation | Reference Data From Materials Project: {formula:CsSbO2,spaceGroup:C2/c,id:mp-510273} |
| RD_700995082991_000 | computation | Reference Data From Materials Project: {formula:Ti2RuOs,spaceGroup:Fm-3m,id:mp-865842} |
| RD_701007608708_000 | computation | Reference Data From Materials Project: {formula:CsH,spaceGroup:Pm-3m,id:mp-632319} |
| RD_701032956869_000 | computation | Reference Data From Materials Project: {formula:Ba5Ho8Mn4O21,spaceGroup:I4/m,id:mp-25042} |
| RD_701041323233_000 | computation | Reference Data From Materials Project: {formula:BaAsPd,spaceGroup:P-6m2,id:mp-9744} |
| RD_701091588881_000 | computation | Reference Data From Materials Project: {formula:Lu2TcCu,spaceGroup:Fm-3m,id:mp-865420} |
| RD_701143832576_000 | computation | SiTi in AFLOW crystal prototype AB_oP8_62_c_c (metal-boride; B1Co1, ICSD #612863). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_701172143979_000 | computation | Reference Data From Materials Project: {formula:K8SnSb4,spaceGroup:Fd-3m,id:mp-18633} |
| RD_701179631857_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6O13,spaceGroup:I-43m,id:mp-7531} |
| RD_701206229707_000 | computation | Reference Data From Materials Project: {formula:Li2VF5,spaceGroup:P2_1/c,id:mp-777680} |
| RD_701210936733_000 | computation | Reference Data From Materials Project: {formula:TaN,spaceGroup:P6/mmm,id:mp-1497} |
| RD_701211001848_000 | computation | Reference Data From Materials Project: {formula:Dy2Ge2O7,spaceGroup:P-1,id:mp-772882} |
| RD_701215231849_000 | computation | Reference Data From Materials Project: {formula:SrZn13,spaceGroup:Fm-3c,id:mp-672707} |
| RD_701221150272_000 | computation | Reference Data From Materials Project: {formula:Mg54Ag17,spaceGroup:Immm,id:mp-678} |
| RD_701238783214_000 | computation | Reference Data From Materials Project: {formula:V2(OF)3,spaceGroup:C2,id:mp-764112} |
| RD_701241186601_000 | computation | Bi in AFLOW crystal prototype A_mP8_14_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_701244668951_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-777246} |
| RD_701250164226_000 | computation | Reference Data From Materials Project: {formula:CsXeF7,spaceGroup:P2_13,id:mp-29513} |
| RD_701265147729_000 | computation | Reference Data From Materials Project: {formula:TmGa2,spaceGroup:Imcm,id:mp-1956} |
| RD_701269683498_000 | computation | Reference Data From Materials Project: {formula:ScRu3C,spaceGroup:Pm-3m,id:mp-7130} |
| RD_701278261976_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Pna2_1,id:mp-540405} |
| RD_701313297338_000 | computation | CO in AFLOW crystal prototype AB2_oC12_64_a_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_701324068273_000 | computation | Reference Data From Materials Project: {formula:Sn2(SO4)3,spaceGroup:Pbcn,id:mp-768943} |
| RD_701329941102_000 | computation | Reference Data From Materials Project: {formula:CsCa2Nb3O10,spaceGroup:Pcmn,id:mp-581330} |
| RD_701343023517_000 | computation | Reference Data From Materials Project: {formula:Rb14Si10O17,spaceGroup:P2_1/c,id:mp-680306} |
| RD_701360379600_000 | computation | Reference Data From Materials Project: {formula:Li4V3Co3(TeO8)2,spaceGroup:P1,id:mp-771757} |
| RD_701375267369_000 | computation | Reference Data From Materials Project: {formula:CaMgNi4,spaceGroup:F-43m,id:mp-13434} |
| RD_701389707746_000 | computation | Reference Data From Materials Project: {formula:NbGaPt,spaceGroup:F-43m,id:mp-961669} |
| RD_701392765294_000 | computation | Reference Data From Materials Project: {formula:ZrGeSe,spaceGroup:P4/nmm,id:mp-4878} |
| RD_701394148463_000 | computation | Reference Data From Materials Project: {formula:Mn2O3F,spaceGroup:C2mm,id:mp-849977} |
| RD_701399246744_000 | computation | Reference Data From Materials Project: {formula:MnP4,spaceGroup:C2/c,id:mp-755453} |
| RD_701420172730_000 | computation | Reference Data From Materials Project: {formula:Na4BeAlSi4ClO12,spaceGroup:I-4,id:mp-23151} |
| RD_701427325988_000 | computation | Reference Data From Materials Project: {formula:TiBi2O5,spaceGroup:Pnam,id:mp-773887} |
| RD_701450457023_000 | computation | Reference Data From Materials Project: {formula:SiMo3,spaceGroup:Pm-3n,id:mp-1275} |
| RD_701454688309_000 | computation | Reference Data From Materials Project: {formula:YMgAu2,spaceGroup:Fm-3m,id:mp-866171} |
| RD_701474122223_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2P2O9,spaceGroup:Pnma,id:mp-766759} |
| RD_701477791808_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_180_i_d (beta-Quartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_701486497655_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:P1,id:mp-763193} |
| RD_701488279351_000 | computation | Reference Data From Materials Project: {formula:Cs3DyO3,spaceGroup:C2/m,id:mp-779546} |
| RD_701491349725_000 | computation | Reference Data From Materials Project: {formula:V6Zn3(FeO6)4,spaceGroup:P-1,id:mp-556174} |
| RD_701501847481_000 | computation | Ba in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_701552510722_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2/c,id:mp-562490} |
| RD_701560918864_000 | computation | Reference Data From Materials Project: {formula:Cu2O,spaceGroup:Pn-3m,id:mp-361} |
| RD_701564587018_000 | computation | Reference Data From Materials Project: {formula:LiSnP2O7,spaceGroup:P1,id:mp-26650} |
| RD_701603935426_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_908213510600_000 and ClusterEnergyAndForces_5atom_Si__TE_908213510600_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_701624177956_000 | computation | Reference Data From Materials Project: {formula:AgCNO,spaceGroup:Cmcm,id:mp-6070} |
| RD_701637631142_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_106321351186_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_106321351186_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_701646332302_000 | computation | Reference Data From Materials Project: {formula:Nb5Si3,spaceGroup:P6_3/mcm,id:mp-567871} |
| RD_701647230572_000 | computation | Reference Data From Materials Project: {formula:Tb2Al6Si4Pt,spaceGroup:R-3m,id:mp-11628} |
| RD_701649550200_000 | computation | Reference Data From Materials Project: {formula:Si3N4,spaceGroup:P6_3/m,id:mp-583712} |
| RD_701654905333_000 | computation | Reference Data From Materials Project: {formula:ZnNi10P3,spaceGroup:P-3m1,id:mp-29884} |
| RD_701659475565_000 | computation | Reference Data From Materials Project: {formula:Ca3Sn13Rh4,spaceGroup:Pm-3n,id:mp-4363} |
| RD_701663411799_000 | computation | Reference Data From Materials Project: {formula:Zr3Hg,spaceGroup:Pm-3n,id:mp-1630} |
| RD_701675399885_000 | computation | Reference Data From Materials Project: {formula:Na3Ce5Cl18,spaceGroup:P-6,id:mp-675238} |
| RD_701676297358_000 | computation | Reference Data From Materials Project: {formula:Sr4Bi14O25,spaceGroup:P1,id:mp-675248} |
| RD_701691091775_000 | computation | Reference Data From Materials Project: {formula:Ba3V2P6(HO4)6,spaceGroup:R-3c,id:mp-762970} |
| RD_701691444181_000 | computation | Reference Data From Materials Project: {formula:Mn5FeO12,spaceGroup:C2/c,id:mp-777021} |
| RD_701693337454_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:Pna2_1,id:mp-778700} |
| RD_701698210459_000 | computation | Reference Data From Materials Project: {formula:Be2B,spaceGroup:Fm-3m,id:mp-1432} |
| RD_701699546450_000 | computation | Reference Data From Materials Project: {formula:TlCl,spaceGroup:Fm-3m,id:mp-569639} |
| RD_701705945829_000 | computation | Reference Data From Materials Project: {formula:Fe6O5F7,spaceGroup:P1,id:mp-778624} |
| RD_701713032227_000 | computation | Reference Data From Materials Project: {formula:Hf2Te,spaceGroup:C2/m,id:mp-567584} |
| RD_701731860118_000 | computation | Reference Data From Materials Project: {formula:SiBHC3NCl2,spaceGroup:P2_1/c,id:mp-698440} |
| RD_701732399643_000 | computation | Reference Data From Materials Project: {formula:Fe11Si5,spaceGroup:Pm-3m,id:mp-19800} |
| RD_701740640538_000 | computation | Reference Data From Materials Project: {formula:MgO,spaceGroup:P3m1,id:mp-775808} |
| RD_701740782550_000 | computation | Reference Data From Materials Project: {formula:V4O5F7,spaceGroup:P1,id:mp-778714} |
| RD_701743979884_000 | computation | Reference Data From Materials Project: {formula:Ag8GeTe6,spaceGroup:P1,id:mp-685969} |
| RD_701766215783_000 | computation | Reference Data From Materials Project: {formula:Mg(GaO2)2,spaceGroup:Cm,id:mp-530303} |
| RD_701772275669_000 | computation | Reference Data From Materials Project: {formula:CaPtO3,spaceGroup:Cmcm,id:mp-4784} |
| RD_701804957893_000 | computation | Reference Data From Materials Project: {formula:LiYGe,spaceGroup:P-62m,id:mp-14209} |
| RD_701817506515_000 | computation | Reference Data From Materials Project: {formula:Li6Mn11(OF12)2,spaceGroup:P1,id:mp-764382} |
| RD_701838584637_000 | computation | Reference Data From Materials Project: {formula:LiMo2(PO4)3,spaceGroup:P2_1/c,id:mp-32104} |
| RD_701840072041_000 | computation | Reference Data From Materials Project: {formula:Ca3N2,spaceGroup:Ia3,id:mp-844} |
| RD_701842899442_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(Si2O5)2,spaceGroup:P2_1/m,id:mp-762562} |
| RD_701847328230_000 | computation | Reference Data From Materials Project: {formula:Li2CuF6,spaceGroup:P4_2/mnm,id:mp-759169} |
| RD_701861576502_000 | computation | Reference Data From Materials Project: {formula:ZnCo2Ge,spaceGroup:Fm-3m,id:mp-19971} |
| RD_701874365007_000 | computation | Reference Data From Materials Project: {formula:LiVF3,spaceGroup:P2_13,id:mp-777551} |
| RD_701890911295_000 | computation | Reference Data From Materials Project: {formula:LaRuO3,spaceGroup:Pbnm,id:mp-20472} |
| RD_701892629774_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-669357} |
| RD_701899938536_000 | computation | Reference Data From Materials Project: {formula:SrCa2I6,spaceGroup:P2_12_12_1,id:mp-771568} |
| RD_701919585228_000 | computation | Reference Data From Materials Project: {formula:Na2ThF6,spaceGroup:C2/c,id:mp-676074} |
| RD_701928762050_000 | computation | Reference Data From Materials Project: {formula:GdB2Ru3,spaceGroup:P6/mmm,id:mp-22335} |
| RD_701945273005_000 | computation | Reference Data From Materials Project: {formula:AlP3(HO2)6,spaceGroup:P2/c,id:mp-556596} |
| RD_701948356221_000 | computation | Reference Data From Materials Project: {formula:Ba3Si6N4O9,spaceGroup:P3,id:mp-554885} |
| RD_701958323337_000 | computation | Reference Data From Materials Project: {formula:BiO2,spaceGroup:C2/c,id:mp-557993} |
| RD_701962269851_000 | computation | Reference Data From Materials Project: {formula:Cs2Li3Br5,spaceGroup:C2/m,id:mp-571409} |
| RD_701965670896_000 | computation | Reference Data From Materials Project: {formula:NiSb,spaceGroup:P6_3/mmc,id:mp-810} |
| RD_701973646677_000 | computation | Reference Data From Materials Project: {formula:CeBi,spaceGroup:Pm-3m,id:mp-639445} |
| RD_701979369655_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:C2/m,id:mp-765683} |
| RD_701980771600_000 | computation | Reference Data From Materials Project: {formula:TbNi2,spaceGroup:Fd-3m,id:mp-276} |
| RD_701993329867_000 | computation | Reference Data From Materials Project: {formula:NbSe2,spaceGroup:P-6m2,id:mp-643063} |
| RD_702003908363_000 | computation | SeZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_702025210491_000 | computation | Reference Data From Materials Project: {formula:Y2Hf2O7,spaceGroup:P4_12_12,id:mp-771260} |
| RD_702034492420_000 | computation | Reference Data From Materials Project: {formula:NiH16C2S3N6O7,spaceGroup:P2_1/m,id:mp-743836} |
| RD_702075098856_000 | computation | Reference Data From Materials Project: {formula:LiFeP2H5O9,spaceGroup:P-1,id:mp-779238} |
| RD_702112406301_000 | computation | Reference Data From Materials Project: {formula:Ti3SiC2,spaceGroup:P6_3/mmc,id:mp-5659} |
| RD_702122307758_000 | computation | CuN in AFLOW crystal prototype AB3_tI32_88_c_df. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_702124932552_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-669358} |
| RD_702147668097_000 | computation | Reference Data From Materials Project: {formula:ErCuP2,spaceGroup:Pmcn,id:mp-30196} |
| RD_702149294968_000 | computation | Reference Data From Materials Project: {formula:K3LiMg4(Si2O5)6,spaceGroup:Ccc2,id:mp-694935} |
| RD_702203990255_000 | computation | Reference Data From Materials Project: {formula:Li3In,spaceGroup:Fm-3m,id:mp-867226} |
| RD_702211103694_000 | computation | Reference Data From Materials Project: {formula:Sr2Fe2O5,spaceGroup:I2cm,id:mp-561589} |
| RD_702238601970_000 | computation | Reference Data From Materials Project: {formula:CsLi2F3,spaceGroup:I4/mmm,id:mp-606604} |
| RD_702245951924_000 | computation | Reference Data From Materials Project: {formula:KVH6SO9,spaceGroup:P2_1,id:mp-566393} |
| RD_702272953114_000 | computation | Reference Data From Materials Project: {formula:Li2V3NiO8,spaceGroup:P31c,id:mp-777896} |
| RD_702276499217_000 | computation | Reference Data From Materials Project: {formula:KVSO6,spaceGroup:P2_12_12_1,id:mp-566353} |
| RD_702289655206_000 | computation | Reference Data From Materials Project: {formula:Nb2Co12P7,spaceGroup:P-6,id:mp-15842} |
| RD_702294811087_000 | computation | Reference Data From Materials Project: {formula:Ti2N2O,spaceGroup:P1,id:mp-776334} |
| RD_702302095334_000 | computation | Reference Data From Materials Project: {formula:ZnSe,spaceGroup:P6_3mc,id:mp-380} |
| RD_702302681230_000 | computation | Reference Data From Materials Project: {formula:TmTaO4,spaceGroup:P2_1/c,id:mp-756898} |
| RD_702307342823_000 | computation | Reference Data From Materials Project: {formula:Bi4Cl2O5,spaceGroup:Pmcn,id:mp-651836} |
| RD_702325407193_000 | computation | Reference Data From Materials Project: {formula:V3Si,spaceGroup:Pm-3n,id:mp-2567} |
| RD_702369387132_000 | computation | Reference Data From Materials Project: {formula:BaNa4Cu3F12,spaceGroup:Ia3,id:mp-653631} |
| RD_702386289126_000 | computation | Reference Data From Materials Project: {formula:GaIr,spaceGroup:Pm-3m,id:mp-11388} |
| RD_702388180354_000 | computation | Reference Data From Materials Project: {formula:KNaV2O6,spaceGroup:C2/c,id:mp-19432} |
| RD_702424687156_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Pna2_1,id:mp-758955} |
| RD_702425038231_000 | computation | Reference Data From Materials Project: {formula:Y(CoB)2,spaceGroup:I4/mmm,id:mp-3515} |
| RD_702434228073_000 | computation | Reference Data From Materials Project: {formula:OsSe2,spaceGroup:Pa3,id:mp-2480} |
| RD_702434642629_000 | computation | Reference Data From Materials Project: {formula:Nd3TlC,spaceGroup:Pm-3m,id:mp-21854} |
| RD_702438342615_000 | computation | Reference Data From Materials Project: {formula:K3FeO4,spaceGroup:Pnam,id:mp-505092} |
| RD_702443832874_000 | computation | Reference Data From Materials Project: {formula:PrZr2F11,spaceGroup:Icma,id:mp-554610} |
| RD_702447962342_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_814324243372_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_814324243372_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_702448307065_000 | computation | Reference Data From Materials Project: {formula:LiP2WO7,spaceGroup:P2_1/c,id:mp-762200} |
| RD_702462612313_000 | computation | Reference Data From Materials Project: {formula:K6PdSe20,spaceGroup:Pbcn,id:mp-570241} |
| RD_702467536169_000 | computation | Reference Data From Materials Project: {formula:Cs4Fe3F10,spaceGroup:Cmce,id:mp-616251} |
| RD_702473728971_000 | computation | Reference Data From Materials Project: {formula:Ca4SmB3O10,spaceGroup:Cm,id:mp-6388} |
| RD_702483612113_000 | computation | Reference Data From Materials Project: {formula:Sm(GaPd)2,spaceGroup:I4/mmm,id:mp-30909} |
| RD_702503287019_000 | computation | Reference Data From Materials Project: {formula:Li11TiP5,spaceGroup:Cm,id:mp-676324} |
| RD_702511475599_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_702537573218_000 | computation | Reference Data From Materials Project: {formula:Gd2RuPd,spaceGroup:Fm-3m,id:mp-866052} |
| RD_702542988910_000 | computation | Reference Data From Materials Project: {formula:Ba3PrF9,spaceGroup:P1,id:mp-675426} |
| RD_702548601376_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-850885} |
| RD_702561797428_000 | computation | Reference Data From Materials Project: {formula:NbInO4,spaceGroup:P2/c,id:mp-9595} |
| RD_702612278912_000 | computation | Reference Data From Materials Project: {formula:Sr3W2O9,spaceGroup:Pnam,id:mp-770653} |
| RD_702621281403_000 | computation | Reference Data From Materials Project: {formula:DySnRu2,spaceGroup:Fm-3m,id:mp-865358} |
| RD_702632892787_000 | computation | Reference Data From Materials Project: {formula:NbGaO4,spaceGroup:C2/m,id:mp-7601} |
| RD_702638053163_000 | computation | Reference Data From Materials Project: {formula:TiWO4,spaceGroup:P2/m,id:mp-765868} |
| RD_702642385083_000 | computation | Reference Data From Materials Project: {formula:NaVF3,spaceGroup:Pm-3m,id:mp-555391} |
| RD_702642717919_000 | computation | Reference Data From Materials Project: {formula:FeAg3(CN)6,spaceGroup:P-31m,id:mp-568663} |
| RD_702644450963_000 | computation | Reference Data From Materials Project: {formula:Nd3InN,spaceGroup:Pm-3m,id:mp-623448} |
| RD_702645880707_000 | computation | Reference Data From Materials Project: {formula:Ba(CdAs)2,spaceGroup:P-3m1,id:mp-8281} |
| RD_702647555256_000 | computation | Reference Data From Materials Project: {formula:TiRh3,spaceGroup:Pm-3m,id:mp-1152} |
| RD_702652178816_000 | computation | Reference Data From Materials Project: {formula:V3O5F,spaceGroup:Pm,id:mp-763908} |
| RD_702653137343_000 | computation | Reference Data From Materials Project: {formula:Tl2(PbO3)3,spaceGroup:I-4m2,id:mp-760447} |
| RD_702653151911_000 | computation | Reference Data From Materials Project: {formula:LiV2F7,spaceGroup:P2/c,id:mp-776616} |
| RD_702662863046_000 | computation | Reference Data From Materials Project: {formula:TbBaO3,spaceGroup:R-3c,id:mp-548824} |
| RD_702663807272_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571616} |
| RD_702668339719_000 | computation | Reference Data From Materials Project: {formula:KPF6,spaceGroup:R-3,id:mp-4608} |
| RD_702671996704_000 | computation | Reference Data From Materials Project: {formula:Cs3LiI4,spaceGroup:P2_1/m,id:mp-569238} |
| RD_702706839120_000 | computation | Reference Data From Materials Project: {formula:YbBiAu,spaceGroup:F-43m,id:mp-31142} |
| RD_702707049761_000 | computation | Reference Data From Materials Project: {formula:Na4CO4,spaceGroup:R3,id:mp-552623} |
| RD_702708803589_000 | computation | Reference Data From Materials Project: {formula:PmLiTl2,spaceGroup:Fm-3m,id:mp-862928} |
| RD_702769617841_000 | computation | Reference Data From Materials Project: {formula:NaSm9Si6(SO12)2,spaceGroup:Pc,id:mp-686543} |
| RD_702773240290_000 | computation | Reference Data From Materials Project: {formula:Sr6B(PO4)5,spaceGroup:I-4c2,id:mp-6044} |
| RD_702792266939_000 | computation | Reference Data From Materials Project: {formula:CrSiTe3,spaceGroup:R-3,id:mp-3779} |
| RD_702806330078_000 | computation | Reference Data From Materials Project: {formula:YbAu4,spaceGroup:I4/m,id:mp-11262} |
| RD_702812594159_000 | computation | Reference Data From Materials Project: {formula:NbV2O7,spaceGroup:Pa3,id:mp-773430} |
| RD_702837274002_000 | computation | Reference Data From Materials Project: {formula:Na9Cu2O7,spaceGroup:P2_13,id:mp-777853} |
| RD_702858222137_000 | computation | Reference Data From Materials Project: {formula:Li3SiNi3O8,spaceGroup:P2/m,id:mp-765909} |
| RD_702874600872_000 | computation | Reference Data From Materials Project: {formula:LiMn3CrO8,spaceGroup:R3m,id:mp-773299} |
| RD_702890013705_000 | computation | Reference Data From Materials Project: {formula:SrP2(XeF6)3,spaceGroup:C2/m,id:mp-560352} |
| RD_702895032502_000 | computation | Reference Data From Materials Project: {formula:Ho2IrRh,spaceGroup:Fm-3m,id:mp-864625} |
| RD_702915506829_000 | computation | Reference Data From Materials Project: {formula:YbB2Ru3,spaceGroup:P6/mmm,id:mp-3268} |
| RD_702915737315_000 | computation | Reference Data From Materials Project: {formula:Ta10O9,spaceGroup:Cm,id:mp-685006} |
| RD_702941396639_000 | computation | Reference Data From Materials Project: {formula:IF5,spaceGroup:C2/c,id:mp-23257} |
| RD_702951596522_000 | computation | Reference Data From Materials Project: {formula:CsUVO6,spaceGroup:P2_1/c,id:mp-616653} |
| RD_702993998106_000 | computation | Reference Data From Materials Project: {formula:Lu2V2O7,spaceGroup:Fd-3m,id:mp-25127} |
| RD_703010835536_000 | computation | Reference Data From Materials Project: {formula:Gd2Zr2O7,spaceGroup:P2_1/c,id:mp-780342} |
| RD_703013038814_000 | computation | Reference Data From Materials Project: {formula:Dy,spaceGroup:Im-3m,id:mp-10751} |
| RD_703037662921_000 | computation | Reference Data From Materials Project: {formula:H9C2N7O6,spaceGroup:Pca2_1,id:mp-734137} |
| RD_703039613642_000 | computation | Reference Data From Materials Project: {formula:GaTeO3F,spaceGroup:P2_1/c,id:mp-558984} |
| RD_703063025083_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(Si2O5)3,spaceGroup:Pcmn,id:mp-761666} |
| RD_703065646496_000 | computation | Reference Data From Materials Project: {formula:VAg2PO6,spaceGroup:C2/m,id:mp-565532} |
| RD_703084624237_000 | computation | Reference Data From Materials Project: {formula:HfC,spaceGroup:Fm-3m,id:mp-21075} |
| RD_703099479344_000 | computation | Reference Data From Materials Project: {formula:Li3Cr3CoO8,spaceGroup:R-3m,id:mp-765438} |
| RD_703100755714_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-763889} |
| RD_703102000558_000 | computation | Reference Data From Materials Project: {formula:ClF,spaceGroup:P2_1/c,id:mp-29504} |
| RD_703105998905_000 | computation | Reference Data From Materials Project: {formula:H14C5(SN)2,spaceGroup:P2_1/c,id:mp-557333} |
| RD_703107101909_000 | computation | Reference Data From Materials Project: {formula:Zn4B2O7,spaceGroup:C2,id:mp-686042} |
| RD_703110387597_000 | computation | Reference Data From Materials Project: {formula:BaTi(SiO3)3,spaceGroup:P-6c2,id:mp-6661} |
| RD_703112214247_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_703122766486_000 | computation | Reference Data From Materials Project: {formula:K5YO4,spaceGroup:Pbca,id:mp-769176} |
| RD_703128512864_000 | computation | Reference Data From Materials Project: {formula:K3PSe16,spaceGroup:Fd3,id:mp-29947} |
| RD_703129097615_000 | computation | Reference Data From Materials Project: {formula:Ba(Cu5P2)2,spaceGroup:C2/m,id:mp-618788} |
| RD_703135744771_000 | computation | Reference Data From Materials Project: {formula:Li7IN2,spaceGroup:Fd-3m,id:mp-504574} |
| RD_703145698118_000 | computation | Reference Data From Materials Project: {formula:Pr10S19,spaceGroup:P4_2/n,id:mp-561375} |
| RD_703165715178_000 | computation | Reference Data From Materials Project: {formula:Cr2P3O13,spaceGroup:P2_1/c,id:mp-540528} |
| RD_703171951275_000 | computation | Reference Data From Materials Project: {formula:TaTeCl9,spaceGroup:C2/c,id:mp-669345} |
| RD_703179239479_000 | computation | Reference Data From Materials Project: {formula:Li14Sn9(P2O7)8,spaceGroup:P-1,id:mp-863364} |
| RD_703182874159_000 | computation | Reference Data From Materials Project: {formula:PHN2,spaceGroup:I2_12_12_1,id:mp-35220} |
| RD_703186746874_000 | computation | Reference Data From Materials Project: {formula:CdPt3,spaceGroup:Pm-3m,id:mp-866022} |
| RD_703194566835_000 | computation | Reference Data From Materials Project: {formula:DyNbO4,spaceGroup:C2/c,id:mp-556639} |
| RD_703202345523_000 | computation | Reference Data From Materials Project: {formula:Nb(Cl2O)2,spaceGroup:P1,id:mp-676877} |
| RD_703221756118_000 | computation | Reference Data From Materials Project: {formula:Cs2SnCl6,spaceGroup:Fm-3m,id:mp-608555} |
| RD_703223730675_000 | computation | Reference Data From Materials Project: {formula:Pr(Al2Cu)4,spaceGroup:I4/mmm,id:mp-862763} |
| RD_703255722070_000 | computation | Reference Data From Materials Project: {formula:WXeOF6,spaceGroup:P2_1/c,id:mp-565584} |
| RD_703264017185_000 | computation | Reference Data From Materials Project: {formula:RbCoCl3,spaceGroup:P6_3/mmc,id:mp-27707} |
| RD_703264065943_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3TeO8,spaceGroup:R-3m,id:mp-771851} |
| RD_703266465140_000 | computation | Reference Data From Materials Project: {formula:Sr2FeMoO6,spaceGroup:I4/m,id:mp-18857} |
| RD_703274029213_000 | computation | Reference Data From Materials Project: {formula:SmScSi,spaceGroup:I4/mmm,id:mp-8320} |
| RD_703298074933_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4_2/mmc,id:mp-554755} |
| RD_703323767272_000 | computation | Reference Data From Materials Project: {formula:TbP,spaceGroup:Fm-3m,id:mp-645} |
| RD_703377206582_000 | computation | Reference Data From Materials Project: {formula:Li12Cr3FeP4(CO7)4,spaceGroup:Pm,id:mp-767736} |
| RD_703380304109_000 | computation | Reference Data From Materials Project: {formula:SrLaFeRuO6,spaceGroup:Pc,id:mp-697833} |
| RD_703388329608_000 | computation | Reference Data From Materials Project: {formula:Mo2H3(CO2)4,spaceGroup:P2_12_12_1,id:mp-743952} |
| RD_703425227954_000 | computation | Reference Data From Materials Project: {formula:ScSnPt2,spaceGroup:Fm-3m,id:mp-30844} |
| RD_703478767497_000 | computation | Reference Data From Materials Project: {formula:ThCo9Si2,spaceGroup:I4_1/amd,id:mp-17474} |
| RD_703514875398_000 | computation | Reference Data From Materials Project: {formula:Ag4HgGe2S7,spaceGroup:Cc,id:mp-542199} |
| RD_703520172998_000 | computation | Reference Data From Materials Project: {formula:CaTeO3,spaceGroup:P1,id:mp-561374} |
| RD_703530095600_000 | computation | Reference Data From Materials Project: {formula:NaErS2,spaceGroup:R-3m,id:mp-3613} |
| RD_703556970729_000 | computation | Reference Data From Materials Project: {formula:CeAlPd,spaceGroup:P-62m,id:mp-21158} |
| RD_703565828149_000 | computation | Reference Data From Materials Project: {formula:Ce3Th2O9,spaceGroup:Im2m,id:mp-753555} |
| RD_703598480838_000 | computation | Reference Data From Materials Project: {formula:Ce15B8N25,spaceGroup:R-3c,id:mp-28370} |
| RD_703602157445_000 | computation | Reference Data From Materials Project: {formula:Li4AlCr3O8,spaceGroup:P-1,id:mp-770091} |
| RD_703608442363_000 | computation | Ga in AFLOW crystal prototype A_oC8_64_f (alpha-Gallium). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_703615007142_000 | computation | Reference Data From Materials Project: {formula:KMgF3,spaceGroup:Pm-3m,id:mp-3448} |
| RD_703638833557_000 | computation | Reference Data From Materials Project: {formula:Ga3Ni13Ge6,spaceGroup:P3_121,id:mp-30029} |
| RD_703645993265_000 | computation | Reference Data From Materials Project: {formula:FeSn,spaceGroup:P6_3/mmc,id:mp-20512} |
| RD_703646024390_000 | computation | Reference Data From Materials Project: {formula:Na4Bi2P(CO4)4,spaceGroup:Fddd,id:mp-779878} |
| RD_703694829631_000 | computation | Reference Data From Materials Project: {formula:Nb3Zn3N,spaceGroup:Fd-3m,id:mp-722294} |
| RD_703702172889_000 | computation | Reference Data From Materials Project: {formula:TiSCl6O,spaceGroup:P2_1/c,id:mp-561355} |
| RD_703720354215_000 | computation | Reference Data From Materials Project: {formula:HfFeO3,spaceGroup:Pbnm,id:mp-769682} |
| RD_703722027078_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:Pm,id:mp-756054} |
| RD_703723146331_000 | computation | Reference Data From Materials Project: {formula:EuScO3,spaceGroup:Pbnm,id:mp-22487} |
| RD_703748598532_000 | computation | OTi in AFLOW crystal prototype A5B4_tI18_87_ah_h (metal-nitride; N5Nb4, ICSD #26251). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_703767752055_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3(NiO6)2,spaceGroup:Pbcn,id:mp-780190} |
| RD_703771393346_000 | computation | Reference Data From Materials Project: {formula:CaPrHg2,spaceGroup:Fm-3m,id:mp-867217} |
| RD_703771876102_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5(CuO6)2,spaceGroup:P2_1,id:mp-849516} |
| RD_703788022299_000 | computation | OTi in AFLOW crystal prototype A2B_oP24_61_2c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_703788129563_000 | computation | Reference Data From Materials Project: {formula:K4ErP6H6ClO21,spaceGroup:P6_3/m,id:mp-698475} |
| RD_703789645823_000 | computation | Reference Data From Materials Project: {formula:Cr3(PO4)4,spaceGroup:C2/c,id:mp-695952} |
| RD_703801218632_000 | computation | Reference Data From Materials Project: {formula:Li2ZnGe,spaceGroup:F-43m,id:mp-12411} |
| RD_703823371787_000 | computation | Reference Data From Materials Project: {formula:YPdPb,spaceGroup:P-62m,id:mp-600293} |
| RD_703828939814_000 | computation | Reference Data From Materials Project: {formula:Na5CoO4,spaceGroup:Pcab,id:mp-31522} |
| RD_703848463475_000 | computation | Reference Data From Materials Project: {formula:Na2PdC2,spaceGroup:P-3m1,id:mp-4823} |
| RD_703876379869_000 | computation | Reference Data From Materials Project: {formula:RbPd2F5,spaceGroup:Imma,id:mp-8958} |
| RD_703880546128_000 | computation | Reference Data From Materials Project: {formula:TiGaPd2,spaceGroup:Fm-3m,id:mp-866140} |
| RD_703886028918_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_703919581394_000 | computation | Reference Data From Materials Project: {formula:K2NbCl6,spaceGroup:P4/mnc,id:mp-568405} |
| RD_703920318253_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_703954833070_000 | computation | Reference Data From Materials Project: {formula:Li4V2F9,spaceGroup:P-3c1,id:mp-863858} |
| RD_703959094115_000 | computation | Reference Data From Materials Project: {formula:YbPd2Pb,spaceGroup:Fm-3m,id:mp-865816} |
| RD_703962525484_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:Pcmn,id:mp-762892} |
| RD_703996719215_000 | computation | Reference Data From Materials Project: {formula:Li11Mn13O32,spaceGroup:C2/m,id:mp-698600} |
| RD_704003479191_000 | computation | Reference Data From Materials Project: {formula:CuW3Br7,spaceGroup:Pcab,id:mp-679991} |
| RD_704058592534_000 | computation | Reference Data From Materials Project: {formula:Pm2O3,spaceGroup:Ia3,id:mp-553921} |
| RD_704062207911_000 | computation | Reference Data From Materials Project: {formula:Li2AlVO4,spaceGroup:C222_1,id:mp-770183} |
| RD_704092979879_000 | computation | Reference Data From Materials Project: {formula:Li4ZrO4,spaceGroup:Cmcm,id:mp-756344} |
| RD_704097091458_000 | computation | Reference Data From Materials Project: {formula:TmBrO,spaceGroup:Pmmn,id:mp-754526} |
| RD_704116687752_000 | computation | Reference Data From Materials Project: {formula:Li2P5WO15,spaceGroup:P2_1/m,id:mp-763414} |
| RD_704122133772_000 | computation | Reference Data From Materials Project: {formula:VF5,spaceGroup:P2_1/c,id:mp-765952} |
| RD_704131133421_000 | computation | Reference Data From Materials Project: {formula:CaH8(ClO2)2,spaceGroup:P2_1/c,id:mp-720571} |
| RD_704133413356_000 | computation | Reference Data From Materials Project: {formula:Li5Nb2Ni5O12,spaceGroup:C2,id:mp-772344} |
| RD_704165469740_000 | computation | Reference Data From Materials Project: {formula:Lu2O3,spaceGroup:Ia3,id:mp-1427} |
| RD_704176524066_000 | computation | Reference Data From Materials Project: {formula:TmS2,spaceGroup:Fd-3m,id:mp-10633} |
| RD_704182989166_000 | computation | Reference Data From Materials Project: {formula:LiErAu2,spaceGroup:Fm-3m,id:mp-862599} |
| RD_704187864683_000 | computation | Reference Data From Materials Project: {formula:NaMnO2,spaceGroup:C2/m,id:mp-18957} |
| RD_704193601590_000 | computation | Reference Data From Materials Project: {formula:NaTi(SiO3)2,spaceGroup:C2/c,id:mp-6465} |
| RD_704212487811_000 | computation | Reference Data From Materials Project: {formula:C2SeS2O7F6,spaceGroup:P2_1/c,id:mp-557877} |
| RD_704237471556_000 | computation | Reference Data From Materials Project: {formula:KLi2MnPCO7,spaceGroup:P2_1,id:mp-764310} |
| RD_704249896042_000 | computation | Reference Data From Materials Project: {formula:Ti3SnC2,spaceGroup:P6_3/mmc,id:mp-21023} |
| RD_704254291177_000 | computation | Reference Data From Materials Project: {formula:TcIr3,spaceGroup:P6_3/mmc,id:mp-867345} |
| RD_704279131867_000 | computation | Reference Data From Materials Project: {formula:Nd5ErS8,spaceGroup:I-4,id:mp-34913} |
| RD_704282443769_000 | computation | Reference Data From Materials Project: {formula:BeH8(NF2)2,spaceGroup:Pmnb,id:mp-604245} |
| RD_704300632268_000 | computation | Reference Data From Materials Project: {formula:LaGe,spaceGroup:Pmcn,id:mp-21345} |
| RD_704305363779_000 | computation | Reference Data From Materials Project: {formula:Er2Pb2O7,spaceGroup:Fd-3m,id:mp-755723} |
| RD_704308600230_000 | computation | Reference Data From Materials Project: {formula:CsAg(BH)10,spaceGroup:Pbcm,id:mp-699468} |
| RD_704312843611_000 | computation | Reference Data From Materials Project: {formula:Li2PrPb,spaceGroup:Fm-3m,id:mp-866197} |
| RD_704322657660_000 | computation | Reference Data From Materials Project: {formula:Er(AlGe)2,spaceGroup:P-3m1,id:mp-13069} |
| RD_704342916949_000 | computation | GaN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_704353506744_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-777707} |
| RD_704383416218_000 | computation | Reference Data From Materials Project: {formula:BaYF5,spaceGroup:P2_1/c,id:mp-777978} |
| RD_704405169230_000 | computation | SiTi in AFLOW crystal prototype A3B5_hP16_193_g_dg (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_704413851937_000 | computation | Reference Data From Materials Project: {formula:AlVNi2,spaceGroup:Fm-3m,id:mp-10899} |
| RD_704420769784_000 | computation | Reference Data From Materials Project: {formula:Sr7(H6Br)2,spaceGroup:P-6,id:mp-23828} |
| RD_704459037244_000 | computation | Reference Data From Materials Project: {formula:Be(HO)2,spaceGroup:P2_12_12_1,id:mp-625837} |
| RD_704461334651_000 | computation | Reference Data From Materials Project: {formula:Li5Co5(NiO6)2,spaceGroup:P1,id:mp-766793} |
| RD_704465118213_000 | computation | Reference Data From Materials Project: {formula:EuCu5,spaceGroup:P6/mmm,id:mp-2066} |
| RD_704470721863_000 | computation | Reference Data From Materials Project: {formula:K(BH)5,spaceGroup:P2_1/c,id:mp-24270} |
| RD_704473148203_000 | computation | Reference Data From Materials Project: {formula:Tb8Ni18P11,spaceGroup:P-6m2,id:mp-568617} |
| RD_704479417034_000 | computation | Reference Data From Materials Project: {formula:IrCl3,spaceGroup:P6_3/mmc,id:mp-865956} |
| RD_704485773618_000 | computation | Reference Data From Materials Project: {formula:NaGaTe2,spaceGroup:I4/mcm,id:mp-10164} |
| RD_704517740493_000 | computation | Reference Data From Materials Project: {formula:Nd4Ge7,spaceGroup:C222_1,id:mp-29778} |
| RD_704530302483_000 | computation | Reference Data From Materials Project: {formula:Ho2Sn2O7,spaceGroup:Fd-3m,id:mp-3884} |
| RD_704537087092_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-778702} |
| RD_704538502432_000 | computation | Reference Data From Materials Project: {formula:Al2Cd3(SiO4)3,spaceGroup:Ia-3d,id:mp-14047} |
| RD_704549051375_000 | computation | Reference Data From Materials Project: {formula:TbOF,spaceGroup:R-3m,id:mp-14093} |
| RD_704589463356_000 | computation | Reference Data From Materials Project: {formula:Li3CrP2HO8,spaceGroup:P-1,id:mp-762840} |
| RD_704591264280_000 | computation | Reference Data From Materials Project: {formula:Na2IrO3,spaceGroup:C2/m,id:mp-754844} |
| RD_704621170606_000 | computation | Reference Data From Materials Project: {formula:SiNi3,spaceGroup:Pm-3m,id:mp-828} |
| RD_704652021370_000 | computation | Reference Data From Materials Project: {formula:MnNi2Ge,spaceGroup:Fm-3m,id:mp-22029} |
| RD_704664347071_000 | computation | Reference Data From Materials Project: {formula:Fe3C,spaceGroup:P6_322,id:mp-13154} |
| RD_704673128536_000 | computation | Reference Data From Materials Project: {formula:Na2Li5Al7Si29O72,spaceGroup:P1,id:mp-694958} |
| RD_704677750792_000 | computation | Reference Data From Materials Project: {formula:SrC2,spaceGroup:I4/mmm,id:mp-2630} |
| RD_704704310273_000 | computation | Reference Data From Materials Project: {formula:CaZrSi2O7,spaceGroup:C2,id:mp-7079} |
| RD_704704704223_000 | computation | Reference Data From Materials Project: {formula:MgZrIr2,spaceGroup:Fm-3m,id:mp-864921} |
| RD_704706000609_000 | computation | Reference Data From Materials Project: {formula:Li4Si2NiO7,spaceGroup:P1,id:mp-766785} |
| RD_704715847754_000 | computation | Reference Data From Materials Project: {formula:La4In5S13,spaceGroup:Pmcb,id:mp-21571} |
| RD_704716230381_000 | computation | Reference Data From Materials Project: {formula:LiAl2Pd,spaceGroup:Fm-3m,id:mp-30817} |
| RD_704719028115_000 | computation | Reference Data From Materials Project: {formula:DySb,spaceGroup:Fm-3m,id:mp-1007} |
| RD_704730535951_000 | computation | Reference Data From Materials Project: {formula:DyTmO3,spaceGroup:Pnma,id:mp-752435} |
| RD_704731198298_000 | computation | Reference Data From Materials Project: {formula:H4NF,spaceGroup:R3c,id:mp-730190} |
| RD_704737181517_000 | computation | Reference Data From Materials Project: {formula:LiCr4P7O24,spaceGroup:P-1,id:mp-705154} |
| RD_704763211624_000 | computation | Reference Data From Materials Project: {formula:KMgPO4,spaceGroup:P2_1/c,id:mp-558795} |
| RD_704780272481_000 | computation | Reference Data From Materials Project: {formula:H10C5SeS2BrN3,spaceGroup:Pbca,id:mp-600217} |
| RD_704787953035_000 | computation | Reference Data From Materials Project: {formula:Ba20Nb19Se60,spaceGroup:P-1,id:mp-685931} |
| RD_704792217495_000 | computation | CrFe 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_704807525671_000 | computation | Reference Data From Materials Project: {formula:H7NO6,spaceGroup:P2_1,id:mp-626127} |
| RD_704815882613_000 | computation | Reference Data From Materials Project: {formula:ThMg2,spaceGroup:Fd-3m,id:mp-745} |
| RD_704828456196_000 | computation | FeSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_704844683828_000 | computation | Reference Data From Materials Project: {formula:V3AuN,spaceGroup:Pm-3m,id:mp-635460} |
| RD_704846711358_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:Pbca,id:mp-565791} |
| RD_704858237719_000 | computation | Reference Data From Materials Project: {formula:Ba2CaFe2CuF14,spaceGroup:C2/c,id:mp-622251} |
| RD_704866938041_000 | computation | Reference Data From Materials Project: {formula:ThGe,spaceGroup:Fm-3m,id:mp-1093} |
| RD_704876573382_000 | computation | Reference Data From Materials Project: {formula:Na3Li3V2F12,spaceGroup:Ia-3d,id:mp-557852} |
| RD_704882153769_000 | computation | Reference Data From Materials Project: {formula:Sr4Bi3,spaceGroup:I-43d,id:mp-30893} |
| RD_704882767221_000 | computation | Reference Data From Materials Project: {formula:Ho2Ni2Pb,spaceGroup:Cmmm,id:mp-3398} |
| RD_704895431254_000 | computation | Reference Data From Materials Project: {formula:LiAl2Pd,spaceGroup:Fm-3m,id:mp-30817} |
| RD_704897057773_000 | computation | Reference Data From Materials Project: {formula:Ba(MgSb)2,spaceGroup:P-3m1,id:mp-9567} |
| RD_704930970780_000 | computation | Reference Data From Materials Project: {formula:Y3InC,spaceGroup:Pm-3m,id:mp-19817} |
| RD_704943143102_000 | computation | Reference Data From Materials Project: {formula:Er3InC,spaceGroup:Pm-3m,id:mp-10275} |
| RD_704946880967_000 | computation | Reference Data From Materials Project: {formula:Li3V5Cr2O12,spaceGroup:C2,id:mp-781743} |
| RD_704949345621_000 | computation | Reference Data From Materials Project: {formula:EuGe3Pt,spaceGroup:I4mm,id:mp-19763} |
| RD_704952255568_000 | computation | Reference Data From Materials Project: {formula:K2NbF7,spaceGroup:P2_1/c,id:mp-4758} |
| RD_704967037048_000 | computation | Reference Data From Materials Project: {formula:NaCa2ScZn2(SiO3)6,spaceGroup:C2/c,id:mp-534778} |
| RD_704991968140_000 | computation | Reference Data From Materials Project: {formula:Sb5O7F,spaceGroup:P2_1/c,id:mp-759743} |
| RD_704999203335_000 | computation | Reference Data From Materials Project: {formula:NdCd,spaceGroup:Pm-3m,id:mp-1059} |
| RD_705007101860_000 | computation | Reference Data From Materials Project: {formula:Cr(CoO3)2,spaceGroup:Cmce,id:mp-775117} |
| RD_705016680573_000 | computation | Reference Data From Materials Project: {formula:LaMg2NiH7,spaceGroup:P2_1/c,id:mp-697905} |
| RD_705057497388_000 | computation | Reference Data From Materials Project: {formula:NiAsSe,spaceGroup:P2_13,id:mp-10846} |
| RD_705058071035_000 | computation | Reference Data From Materials Project: {formula:NaMnO2,spaceGroup:R-3m,id:mp-578615} |
| RD_705070834744_000 | computation | Reference Data From Materials Project: {formula:Cu2PdAu,spaceGroup:Fm-3m,id:mp-862256} |
| RD_705085295254_000 | computation | Reference Data From Materials Project: {formula:K2Ti(Si2O5)3,spaceGroup:P2_1,id:mp-557301} |
| RD_705089060908_000 | computation | Reference Data From Materials Project: {formula:AsSe(IF2)3,spaceGroup:P2_1/c,id:mp-559575} |
| RD_705094460636_000 | computation | Reference Data From Materials Project: {formula:LiVPO4,spaceGroup:Pcmn,id:mp-25637} |
| RD_705161667658_000 | computation | Reference Data From Materials Project: {formula:BaNb7(P2O11)3,spaceGroup:P-31c,id:mp-555620} |
| RD_705169126733_000 | computation | Reference Data From Materials Project: {formula:MoCl5,spaceGroup:P2_1/c,id:mp-29147} |
| RD_705172594065_000 | computation | Reference Data From Materials Project: {formula:Bi2O3,spaceGroup:Cm,id:mp-673244} |
| RD_705174310907_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pm-3n,id:mp-639512} |
| RD_705184729218_000 | computation | Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:C2mm,id:mp-853211} |
| RD_705185608167_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cr3O12,spaceGroup:F222,id:mp-780881} |
| RD_705204376132_000 | computation | Reference Data From Materials Project: {formula:CdCuSb,spaceGroup:F-43m,id:mp-568800} |
| RD_705219087765_000 | computation | Reference Data From Materials Project: {formula:VGePt,spaceGroup:F-43m,id:mp-961674} |
| RD_705230062536_000 | computation | Reference Data From Materials Project: {formula:ErSi,spaceGroup:Cmcm,id:mp-378} |
| RD_705238747346_000 | computation | Reference Data From Materials Project: {formula:NaNO3,spaceGroup:R-3c,id:mp-4531} |
| RD_705239093162_000 | computation | Reference Data From Materials Project: {formula:Li4Ti5O12,spaceGroup:P-1,id:mp-772925} |
| RD_705242011027_000 | computation | Reference Data From Materials Project: {formula:V5P3N,spaceGroup:P6_3/mcm,id:mp-8045} |