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_358551697063_000 | computation | Reference Data From Materials Project: {formula:Ti2BRh6,spaceGroup:Fm-3m,id:mp-571126} |
| RD_358554591118_000 | computation | Reference Data From Materials Project: {formula:CuS,spaceGroup:P6_3/mmc,id:mp-850121} |
| RD_358586748274_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P1,id:mp-768089} |
| RD_358587845160_000 | computation | Reference Data From Materials Project: {formula:Pr(C2N3)3,spaceGroup:Ccmm,id:mp-567763} |
| RD_358588081119_000 | computation | Reference Data From Materials Project: {formula:YNi3,spaceGroup:R-3m,id:mp-569196} |
| RD_358592615149_000 | computation | Reference Data From Materials Project: {formula:Tb2Se2O7,spaceGroup:P4_2/ncm,id:mp-30313} |
| RD_358595848069_000 | computation | Te in AFLOW crystal prototype A_hP3_152_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_358610675914_000 | computation | Reference Data From Materials Project: {formula:K2FeF5,spaceGroup:Pmcb,id:mp-565539} |
| RD_358621638284_000 | computation | Reference Data From Materials Project: {formula:SbKrF7,spaceGroup:P2_1/c,id:mp-30011} |
| RD_358624944991_000 | computation | Reference Data From Materials Project: {formula:Li13Nb14ZnO42,spaceGroup:P1,id:mp-768142} |
| RD_358652668112_000 | computation | Reference Data From Materials Project: {formula:CaTi4(FeO4)3,spaceGroup:Im3,id:mp-24950} |
| RD_358662024228_000 | computation | Reference Data From Materials Project: {formula:Ta,spaceGroup:P4_2/mnm,id:mp-697196} |
| RD_358669103213_000 | computation | Reference Data From Materials Project: {formula:La9ErO15,spaceGroup:P1,id:mp-766452} |
| RD_358676915920_000 | computation | Reference Data From Materials Project: {formula:NiTe,spaceGroup:P6_3/mmc,id:mp-203} |
| RD_358705543825_000 | computation | FePt 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_358713695560_000 | computation | Reference Data From Materials Project: {formula:CaGeAu,spaceGroup:Pmcn,id:mp-21710} |
| RD_358714089094_000 | computation | Reference Data From Materials Project: {formula:MgAlPO5,spaceGroup:P2_1/c,id:mp-555548} |
| RD_358780942551_000 | computation | Reference Data From Materials Project: {formula:Pr6CoBr10,spaceGroup:P-1,id:mp-570965} |
| RD_358787159549_000 | computation | Reference Data From Materials Project: {formula:CsCl,spaceGroup:Fm-3m,id:mp-573697} |
| RD_358788166333_000 | computation | Reference Data From Materials Project: {formula:FeHO2,spaceGroup:Pnma,id:mp-625284} |
| RD_358799162880_000 | computation | Reference Data From Materials Project: {formula:EuZnGe,spaceGroup:P6_3/mmc,id:mp-9873} |
| RD_358812803850_000 | computation | Reference Data From Materials Project: {formula:Co21(B3W)2,spaceGroup:Fm-3m,id:mp-672221} |
| RD_358845214316_000 | computation | Reference Data From Materials Project: {formula:CsPd2F5,spaceGroup:Imma,id:mp-5972} |
| RD_358850561343_000 | computation | Reference Data From Materials Project: {formula:LuMgHg2,spaceGroup:Fm-3m,id:mp-865226} |
| RD_358851779403_000 | computation | Reference Data From Materials Project: {formula:BaSm5Al3Si9N20O,spaceGroup:P1,id:mp-684810} |
| RD_358876486737_000 | computation | Reference Data From Materials Project: {formula:TlCr4BiO14,spaceGroup:P2_1/c,id:mp-616581} |
| RD_358885107430_000 | computation | Reference Data From Materials Project: {formula:K4NpS2ClO10,spaceGroup:P2/c,id:mp-553977} |
| RD_358896640110_000 | computation | Reference Data From Materials Project: {formula:CuNiSb2,spaceGroup:P-3m1,id:mp-11834} |
| RD_358935809653_000 | computation | Reference Data From Materials Project: {formula:ErIr,spaceGroup:Pm-3m,id:mp-2713} |
| RD_358943611754_000 | computation | Reference Data From Materials Project: {formula:Sc2AlZn,spaceGroup:Fm-3m,id:mp-862548} |
| RD_358953402673_000 | computation | Reference Data From Materials Project: {formula:MoH,spaceGroup:P6_3/mmc,id:mp-24417} |
| RD_358977690487_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_358990313322_000 | computation | Reference Data From Materials Project: {formula:Li2FeO3,spaceGroup:C2,id:mp-774155} |
| RD_358991004698_000 | computation | Reference Data From Materials Project: {formula:Li2VNi(PO4)2,spaceGroup:P2_1/m,id:mp-761302} |
| RD_359007009000_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-780133} |
| RD_359019210073_000 | computation | Reference Data From Materials Project: {formula:YTe,spaceGroup:P-6m2,id:mp-865430} |
| RD_359038364523_000 | computation | Reference Data From Materials Project: {formula:LiSiBiO4,spaceGroup:Pna2_1,id:mp-757874} |
| RD_359071440151_000 | computation | Reference Data From Materials Project: {formula:NaSn2(PO4)3,spaceGroup:R-3c,id:mp-22163} |
| RD_359089943843_000 | computation | Reference Data From Materials Project: {formula:NaNi4H9(CO5)3,spaceGroup:P6_3,id:mp-764390} |
| RD_359090744949_000 | computation | Reference Data From Materials Project: {formula:Er2IrRh,spaceGroup:Fm-3m,id:mp-861985} |
| RD_359108222542_000 | computation | Reference Data From Materials Project: {formula:BaBeSiO4,spaceGroup:Cm,id:mp-550751} |
| RD_359154697633_000 | computation | Reference Data From Materials Project: {formula:P4N6O,spaceGroup:Pnmn,id:mp-28950} |
| RD_359158294047_000 | computation | Reference Data From Materials Project: {formula:Sb4Pb4S11,spaceGroup:Pmcb,id:mp-621960} |
| RD_359160636080_000 | computation | Reference Data From Materials Project: {formula:Co2As2O7,spaceGroup:C2/m,id:mp-505067} |
| RD_359170333065_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_359172207790_000 | computation | MnO in AFLOW crystal prototype A2B3_cI80_206_ad_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_359172684488_000 | computation | Co in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_359179056038_000 | computation | Reference Data From Materials Project: {formula:Li14Cr2N8O,spaceGroup:P-3,id:mp-542789} |
| RD_359204282435_000 | computation | Reference Data From Materials Project: {formula:BaLaI5,spaceGroup:P2_1/m,id:mp-755350} |
| RD_359214423140_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Pbca,id:mp-769274} |
| RD_359216973780_000 | computation | Reference Data From Materials Project: {formula:PuPd3,spaceGroup:Pm-3m,id:mp-21085} |
| RD_359217870242_000 | computation | Reference Data From Materials Project: {formula:KTeF5,spaceGroup:Pbcm,id:mp-4648} |
| RD_359227032121_000 | computation | Reference Data From Materials Project: {formula:NbCrCo,spaceGroup:F-43m,id:mp-631299} |
| RD_359241271452_000 | computation | Reference Data From Materials Project: {formula:La3SiAgS7,spaceGroup:P6_3,id:mp-17719} |
| RD_359263096720_000 | computation | Reference Data From Materials Project: {formula:Fe6O7F5,spaceGroup:P1,id:mp-778910} |
| RD_359289364471_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:Pnma,id:mp-777474} |
| RD_359292419134_000 | computation | Reference Data From Materials Project: {formula:GdTa7O19,spaceGroup:P-6c2,id:mp-770124} |
| RD_359306480582_000 | computation | Reference Data From Materials Project: {formula:CeGa2,spaceGroup:P6/mmm,id:mp-2209} |
| RD_359322852142_000 | computation | Reference Data From Materials Project: {formula:Al2NiRu,spaceGroup:Fm-3m,id:mp-867775} |
| RD_359329839171_000 | computation | Reference Data From Materials Project: {formula:SnSO4,spaceGroup:Pmcn,id:mp-542967} |
| RD_359337203912_000 | computation | Reference Data From Materials Project: {formula:Cs2Ni3Se4,spaceGroup:Fmmm,id:mp-14336} |
| RD_359346881571_000 | computation | Reference Data From Materials Project: {formula:CsCaCO3F,spaceGroup:P-62m,id:mp-862701} |
| RD_359363108413_000 | computation | Reference Data From Materials Project: {formula:Na6Cu2As(CO4)4,spaceGroup:Fd3,id:mp-770478} |
| RD_359369911199_000 | computation | Reference Data From Materials Project: {formula:FeGe2,spaceGroup:Cmce,id:mp-640708} |
| RD_359376553667_000 | computation | Reference Data From Materials Project: {formula:ZnO2,spaceGroup:Pa3,id:mp-8484} |
| RD_359378246719_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(PO4)2,spaceGroup:C2/m,id:mp-31787} |
| RD_359378847226_000 | computation | Reference Data From Materials Project: {formula:Ca(SmS2)2,spaceGroup:I-42d,id:mp-36100} |
| RD_359382012542_000 | computation | Reference Data From Materials Project: {formula:CeInIr,spaceGroup:P-62m,id:mp-20449} |
| RD_359388621853_000 | computation | AuCu in AFLOW crystal prototype AB_tP2_123_a_d (CuAu). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_359391784853_000 | computation | Reference Data From Materials Project: {formula:Cs3Fe2F9,spaceGroup:P6_3/mmc,id:mp-619767} |
| RD_359400116369_000 | computation | Reference Data From Materials Project: {formula:Li2CrO4,spaceGroup:Pc,id:mp-773996} |
| RD_359407498362_000 | computation | Reference Data From Materials Project: {formula:HoSnRh,spaceGroup:P-62m,id:mp-11971} |
| RD_359428654057_000 | computation | Reference Data From Materials Project: {formula:Sr(AlH)2,spaceGroup:P-3m1,id:mp-644229} |
| RD_359431051070_000 | computation | Reference Data From Materials Project: {formula:Mn3Ge,spaceGroup:Fm-3m,id:mp-865027} |
| RD_359431702811_000 | computation | Reference Data From Materials Project: {formula:Sr3MnN3,spaceGroup:P6_3/m,id:mp-9325} |
| RD_359458308112_000 | computation | Reference Data From Materials Project: {formula:CoF3,spaceGroup:Pm-3m,id:mp-559435} |
| RD_359462039075_000 | computation | Reference Data From Materials Project: {formula:NbGaPt,spaceGroup:F-43m,id:mp-961669} |
| RD_359470042081_000 | computation | Reference Data From Materials Project: {formula:LiMn2P4H11O18,spaceGroup:P1,id:mp-780890} |
| RD_359493135546_000 | computation | Reference Data From Materials Project: {formula:Ga6Te10Pb,spaceGroup:P3_221,id:mp-686076} |
| RD_359521730042_000 | computation | Reference Data From Materials Project: {formula:Li2AgHg,spaceGroup:Fm-3m,id:mp-865874} |
| RD_359559448482_000 | computation | Reference Data From Materials Project: {formula:V2P2O9,spaceGroup:Pnca,id:mp-628951} |
| RD_359595110694_000 | computation | Reference Data From Materials Project: {formula:Ga4Fe3,spaceGroup:C2/m,id:mp-540538} |
| RD_359627399340_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3TeO8,spaceGroup:C2/m,id:mp-763778} |
| RD_359636701025_000 | computation | Reference Data From Materials Project: {formula:EuAl9Co2,spaceGroup:P6/mmm,id:mp-21407} |
| RD_359637911267_000 | computation | Reference Data From Materials Project: {formula:CsHoCdTe3,spaceGroup:Cmcm,id:mp-12490} |
| RD_359643227995_000 | computation | Reference Data From Materials Project: {formula:PbN6,spaceGroup:Pnam,id:mp-667338} |
| RD_359646294593_000 | computation | Reference Data From Materials Project: {formula:VFe3Ni2(PO4)6,spaceGroup:R3,id:mp-763677} |
| RD_359660729695_000 | computation | Reference Data From Materials Project: {formula:K2Li2NiO4,spaceGroup:P1,id:mp-773981} |
| RD_359664899943_000 | computation | Reference Data From Materials Project: {formula:CePu4Co3,spaceGroup:Imcb,id:mp-510122} |
| RD_359668918021_000 | computation | Reference Data From Materials Project: {formula:Cs3Mn4(PO3)12,spaceGroup:C2/m,id:mp-562193} |
| RD_359683947925_000 | computation | Be in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_359687656434_000 | computation | CdS 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_359719395846_000 | computation | Reference Data From Materials Project: {formula:Lu3SnC,spaceGroup:Pm-3m,id:mp-10609} |
| RD_359744854192_000 | computation | Reference Data From Materials Project: {formula:Li5InO4,spaceGroup:Pmmn,id:mp-753783} |
| RD_359761296507_000 | computation | Reference Data From Materials Project: {formula:Sc2(SeO3)3,spaceGroup:P6_3/m,id:mp-31065} |
| RD_359762313179_000 | computation | Reference Data From Materials Project: {formula:Li3MnSiO5,spaceGroup:P2_1nb,id:mp-780637} |
| RD_359764537241_000 | computation | Reference Data From Materials Project: {formula:AlOs,spaceGroup:Pm-3m,id:mp-875} |
| RD_359786630211_000 | computation | Reference Data From Materials Project: {formula:VGe3,spaceGroup:Pm-3n,id:mp-672337} |
| RD_359793899948_000 | computation | Reference Data From Materials Project: {formula:PmF3,spaceGroup:I4/mmm,id:mp-862901} |
| RD_359800559874_000 | computation | Reference Data From Materials Project: {formula:Ta3TeI7,spaceGroup:P6_3mc,id:mp-29117} |
| RD_359802556873_000 | computation | Reference Data From Materials Project: {formula:MnSiO3,spaceGroup:P2_1/c,id:mp-25041} |
| RD_359813698933_000 | computation | Reference Data From Materials Project: {formula:LaAgSb2,spaceGroup:P4/nmm,id:mp-20271} |
| RD_359820372378_000 | computation | CuZr 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_359863295464_000 | computation | Reference Data From Materials Project: {formula:KP(HO2)2,spaceGroup:P2_12_12_1,id:mp-604119} |
| RD_359877977509_000 | computation | Reference Data From Materials Project: {formula:La10Se19,spaceGroup:P4_2/n,id:mp-8866} |
| RD_359895534176_000 | computation | Reference Data From Materials Project: {formula:Bi12Rh12O41,spaceGroup:Im2m,id:mp-760121} |
| RD_359911775808_000 | computation | Reference Data From Materials Project: {formula:Li2V2OF5,spaceGroup:P1,id:mp-765272} |
| RD_359961448178_000 | computation | Reference Data From Materials Project: {formula:TiZn2,spaceGroup:P6_3/mmc,id:mp-30882} |
| RD_359963254342_000 | computation | Reference Data From Materials Project: {formula:Rb2Mo9S11,spaceGroup:R-3c,id:mp-15905} |
| RD_359972730841_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:I-4,id:mp-7848} |
| RD_359973399684_000 | computation | Reference Data From Materials Project: {formula:K4Li7Mn2O8,spaceGroup:P1,id:mp-766140} |
| RD_359985778697_000 | computation | Reference Data From Materials Project: {formula:HoCdCu4,spaceGroup:F-43m,id:mp-12007} |
| RD_359996366992_000 | computation | Reference Data From Materials Project: {formula:BaCu(SeO3)2,spaceGroup:Pn2_1m,id:mp-620033} |
| RD_359998632742_000 | computation | Reference Data From Materials Project: {formula:H24C8Se(NO2)2,spaceGroup:P1,id:mp-677203} |
| RD_360016120908_000 | computation | Reference Data From Materials Project: {formula:RbV2I3O13,spaceGroup:I2mb,id:mp-566106} |
| RD_360017452563_000 | computation | Reference Data From Materials Project: {formula:VNi3Sn2(PO4)6,spaceGroup:R3,id:mp-775213} |
| RD_360026685115_000 | computation | Reference Data From Materials Project: {formula:Tm2MgSe4,spaceGroup:Fd-3m,id:mp-15802} |
| RD_360055627054_000 | computation | Reference Data From Materials Project: {formula:Li2Ti(TeO4)3,spaceGroup:P2,id:mp-756432} |
| RD_360061804406_000 | computation | Reference Data From Materials Project: {formula:P4H35C4(NO)16,spaceGroup:P-1,id:mp-695113} |
| RD_360068270636_000 | computation | Reference Data From Materials Project: {formula:DyBO3,spaceGroup:C2cm,id:mp-753318} |
| RD_360075378629_000 | computation | Reference Data From Materials Project: {formula:Ba5Bi3,spaceGroup:P6_3/mcm,id:mp-29621} |
| RD_360080852631_000 | computation | Reference Data From Materials Project: {formula:Ba3DyUFeO9,spaceGroup:P3m1,id:mp-706328} |
| RD_360084849943_000 | computation | Reference Data From Materials Project: {formula:InHg6As4Cl7,spaceGroup:Pa3,id:mp-571341} |
| RD_360085780970_000 | computation | Reference Data From Materials Project: {formula:Ti5Ga4,spaceGroup:P6_3/mcm,id:mp-30675} |
| RD_360105679683_000 | computation | HgS 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_360114521429_000 | computation | Reference Data From Materials Project: {formula:LiV2NiO6,spaceGroup:C2/c,id:mp-771667} |
| RD_360139997383_000 | computation | Reference Data From Materials Project: {formula:Li2VCo3O8,spaceGroup:P6_3mc,id:mp-761729} |
| RD_360142525451_000 | computation | Reference Data From Materials Project: {formula:Yb23Mg4Cu7,spaceGroup:P6_3/mmc,id:mp-645504} |
| RD_360169409750_000 | computation | Reference Data From Materials Project: {formula:LiZn2Au,spaceGroup:Fm-3m,id:mp-867255} |
| RD_360183853844_000 | computation | Reference Data From Materials Project: {formula:Ba3Mo2(P2O9)2,spaceGroup:P-1,id:mp-566718} |
| RD_360200078014_000 | computation | CaH in AFLOW crystal prototype AB2_oP12_62_c_2c (metal-oxide; O2Pr1, ICSD #380398). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_360210125296_000 | computation | Reference Data From Materials Project: {formula:Th6Mn23,spaceGroup:Fm-3m,id:mp-31222} |
| RD_360237527248_000 | computation | Reference Data From Materials Project: {formula:Re(TeBr2)2,spaceGroup:I-4,id:mp-662556} |
| RD_360261962836_000 | computation | Reference Data From Materials Project: {formula:K2PrH4N5O17,spaceGroup:Fdd2,id:mp-541987} |
| RD_360265886373_000 | computation | Reference Data From Materials Project: {formula:EuCd3,spaceGroup:Fm-3m,id:mp-864634} |
| RD_360269495117_000 | computation | Reference Data From Materials Project: {formula:TmFe2,spaceGroup:Fd-3m,id:mp-571183} |
| RD_360292627159_000 | computation | Reference Data From Materials Project: {formula:Co2NiS4,spaceGroup:Fd-3m,id:mp-22658} |
| RD_360294354995_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2(PO4)3,spaceGroup:P-1,id:mp-762616} |
| RD_360320236389_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:P2_1/c,id:mp-770670} |
| RD_360320371182_000 | computation | W in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_360334792787_000 | computation | Reference Data From Materials Project: {formula:YMgZn2,spaceGroup:Fm-3m,id:mp-865515} |
| RD_360337951549_000 | computation | Reference Data From Materials Project: {formula:ThPb,spaceGroup:I4_1/amd,id:mp-672388} |
| RD_360339324124_000 | computation | Reference Data From Materials Project: {formula:YSi,spaceGroup:Cmcm,id:mp-9972} |
| RD_360363976585_000 | computation | Reference Data From Materials Project: {formula:Te2SO7,spaceGroup:P2_1nm,id:mp-555902} |
| RD_360369750649_000 | computation | Reference Data From Materials Project: {formula:NaNp3F13,spaceGroup:P6_3/mmc,id:mp-559628} |
| RD_360370047957_000 | computation | Reference Data From Materials Project: {formula:CsO2,spaceGroup:Pnmn,id:mp-684583} |
| RD_360377609688_000 | computation | NTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_360381135382_000 | computation | Reference Data From Materials Project: {formula:LiMoP2O7,spaceGroup:P2_1/c,id:mp-32105} |
| RD_360398379520_000 | computation | Reference Data From Materials Project: {formula:Nd2Fe17,spaceGroup:R-3m,id:mp-1510} |
| RD_360402848119_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (O3V2 binary oxide (R. Friedrich), ICSD #94768). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_360411137715_000 | computation | Reference Data From Materials Project: {formula:KHfCuF7,spaceGroup:Ccmm,id:mp-561312} |
| RD_360412839029_000 | computation | Reference Data From Materials Project: {formula:MnAlPt2,spaceGroup:Fm-3m,id:mp-10893} |
| RD_360440852377_000 | computation | Reference Data From Materials Project: {formula:Sb4OsC6(O3F11)2,spaceGroup:P2_1/c,id:mp-558754} |
| RD_360455628522_000 | computation | Reference Data From Materials Project: {formula:Na2SiF6,spaceGroup:P-3m1,id:mp-17939} |
| RD_360474631373_000 | computation | Reference Data From Materials Project: {formula:H3CS,spaceGroup:P2_1/c,id:mp-559204} |
| RD_360503651136_000 | computation | Reference Data From Materials Project: {formula:TmHfOs2,spaceGroup:Fm-3m,id:mp-865209} |
| RD_360505305054_000 | computation | Reference Data From Materials Project: {formula:LiLaHg2,spaceGroup:Fm-3m,id:mp-861624} |
| RD_360505382366_000 | computation | Reference Data From Materials Project: {formula:MgO,spaceGroup:Fm-3m,id:mp-1265} |
| RD_360512234765_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_360512323633_000 | computation | Reference Data From Materials Project: {formula:Na2Pr4Br9NO,spaceGroup:P2_1,id:mp-684783} |
| RD_360519573614_000 | computation | Reference Data From Materials Project: {formula:YbBi2ClO4,spaceGroup:P4/mmm,id:mp-561808} |
| RD_360519638490_000 | computation | Reference Data From Materials Project: {formula:MnS2(NO7)2,spaceGroup:P2_1/c,id:mp-868706} |
| RD_360523330844_000 | computation | Reference Data From Materials Project: {formula:Ba2Y5Cl19,spaceGroup:P2_1,id:mp-768958} |
| RD_360525936565_000 | computation | Reference Data From Materials Project: {formula:CaGdTh(PO4)3,spaceGroup:P1,id:mp-695308} |
| RD_360546035340_000 | computation | Reference Data From Materials Project: {formula:Be,spaceGroup:Im-3m,id:mp-20} |
| RD_360557849992_000 | computation | Reference Data From Materials Project: {formula:TbGa2,spaceGroup:P6/mmm,id:mp-2684} |
| RD_360576255458_000 | computation | Reference Data From Materials Project: {formula:K5CeNi2(NO2)12,spaceGroup:Pn3,id:mp-704967} |
| RD_360578616942_000 | computation | Reference Data From Materials Project: {formula:KNa2,spaceGroup:P6_3/mmc,id:mp-570786} |
| RD_360606246091_000 | computation | Reference Data From Materials Project: {formula:Th2Ni17,spaceGroup:P6_3/mmc,id:mp-30810} |
| RD_360613909530_000 | computation | Reference Data From Materials Project: {formula:Co(SO4)2,spaceGroup:R3,id:mp-772442} |
| RD_360635619066_000 | computation | Reference Data From Materials Project: {formula:Cs2V4O9,spaceGroup:P4_2/m,id:mp-566366} |
| RD_360641330140_000 | computation | Reference Data From Materials Project: {formula:Ga2HgO4,spaceGroup:Pnam,id:mp-756460} |
| RD_360652931404_000 | computation | Reference Data From Materials Project: {formula:TbK(PO3)4,spaceGroup:P2_1,id:mp-16773} |
| RD_360669437607_000 | computation | OV in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_360674966587_000 | computation | Reference Data From Materials Project: {formula:YbSbAu,spaceGroup:P6_3mc,id:mp-5334} |
| RD_360679358197_000 | computation | Cr 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_360705817285_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_293703490073_000 and ClusterEnergyAndForces_5atom_Si__TE_293703490073_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_360726784040_000 | computation | Reference Data From Materials Project: {formula:CsSn3,spaceGroup:P6_3/mmc,id:mp-865565} |
| RD_360761667214_000 | computation | Reference Data From Materials Project: {formula:Sr6Li23,spaceGroup:Fm-3m,id:mp-2272} |
| RD_360789374100_000 | computation | Reference Data From Materials Project: {formula:Ga8Cu3Mo2,spaceGroup:I-43d,id:mp-567502} |
| RD_360815829890_000 | computation | Reference Data From Materials Project: {formula:TbLiHg2,spaceGroup:Fm-3m,id:mp-864804} |
| RD_360824113047_000 | computation | CdSe in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_360824704553_000 | computation | Reference Data From Materials Project: {formula:Eu2Pb2O7,spaceGroup:Fd-3m,id:mp-756670} |
| RD_360838231600_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:Cc,id:mp-775350} |
| RD_360839880104_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_360858232609_000 | computation | Reference Data From Materials Project: {formula:Ba3(AsO4)2,spaceGroup:R-3m,id:mp-9783} |
| RD_360869070077_000 | computation | Reference Data From Materials Project: {formula:Li14Mn2O9,spaceGroup:P-3,id:mp-770530} |
| RD_360875000058_000 | computation | Reference Data From Materials Project: {formula:BaV8O16,spaceGroup:P1,id:mp-767994} |
| RD_360877383074_000 | computation | Reference Data From Materials Project: {formula:V2MoO8,spaceGroup:Cmm2,id:mp-561475} |
| RD_360894927694_000 | computation | Reference Data From Materials Project: {formula:HfB,spaceGroup:Fm-3m,id:mp-345} |
| RD_360898731849_000 | computation | Reference Data From Materials Project: {formula:Ce3S2O3,spaceGroup:Pmnb,id:mp-510277} |
| RD_360908815979_000 | computation | Reference Data From Materials Project: {formula:Co2GeO4,spaceGroup:Imma,id:mp-561853} |
| RD_360918980809_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(PO3)4,spaceGroup:P4/nbm,id:mp-540045} |
| RD_360921115302_000 | computation | Reference Data From Materials Project: {formula:NaLaTl2,spaceGroup:Fm-3m,id:mp-865102} |
| RD_360941740718_000 | computation | Reference Data From Materials Project: {formula:Sr(MnP)2,spaceGroup:P-3m1,id:mp-5589} |
| RD_360948182669_000 | computation | Reference Data From Materials Project: {formula:Mg2TiO4,spaceGroup:C2,id:mp-676979} |
| RD_360961333350_000 | computation | Reference Data From Materials Project: {formula:Mn3Pt,spaceGroup:Pm-3m,id:mp-30785} |
| RD_360981263235_000 | computation | Reference Data From Materials Project: {formula:LiSbTe2WO12,spaceGroup:P1,id:mp-769943} |
| RD_361046092770_000 | computation | Reference Data From Materials Project: {formula:Ag5P(S2Cl)2,spaceGroup:C2mm,id:mp-559847} |
| RD_361054460425_000 | computation | Reference Data From Materials Project: {formula:Li6CaCeO6,spaceGroup:P-31c,id:mp-556301} |
| RD_361058216137_000 | computation | Reference Data From Materials Project: {formula:La5(Mo2O7)3,spaceGroup:P2_12_12_1,id:mp-705132} |
| RD_361066587506_000 | computation | Reference Data From Materials Project: {formula:PNCl2,spaceGroup:P2_12_12_1,id:mp-652364} |
| RD_361079902347_000 | computation | Reference Data From Materials Project: {formula:LiMnAsCO7,spaceGroup:P2_1,id:mp-770905} |
| RD_361082450008_000 | computation | Reference Data From Materials Project: {formula:Li3(FeS2)2,spaceGroup:Pnma,id:mp-768360} |
| RD_361085214022_000 | computation | Reference Data From Materials Project: {formula:CeMg2Cu,spaceGroup:Fm-3m,id:mp-30504} |
| RD_361089026630_000 | computation | Reference Data From Materials Project: {formula:Na2MnPCO7,spaceGroup:P1,id:mp-769485} |
| RD_361097012907_000 | computation | Reference Data From Materials Project: {formula:Li6(NiO2)5,spaceGroup:P-1,id:mp-762286} |
| RD_361105828544_000 | computation | Reference Data From Materials Project: {formula:GaSiRu2,spaceGroup:Fm-3m,id:mp-865615} |
| RD_361116713797_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P2_1,id:mp-768049} |
| RD_361122171125_000 | computation | Reference Data From Materials Project: {formula:Pm2SiHg,spaceGroup:Fm-3m,id:mp-866204} |
| RD_361122240486_000 | computation | Reference Data From Materials Project: {formula:ErBPd3,spaceGroup:Pm-3m,id:mp-10061} |
| RD_361137426232_000 | computation | Reference Data From Materials Project: {formula:NiH8(ClO2)2,spaceGroup:P2_1/c,id:mp-735531} |
| RD_361146980918_000 | computation | Reference Data From Materials Project: {formula:ZrAsRu,spaceGroup:P-62m,id:mp-8221} |
| RD_361148476452_000 | computation | Reference Data From Materials Project: {formula:CsAcTe2,spaceGroup:Fm-3m,id:mp-867341} |
| RD_361154480992_000 | computation | Reference Data From Materials Project: {formula:PuGa6,spaceGroup:P4/nbm,id:mp-636291} |
| RD_361173538466_000 | computation | Reference Data From Materials Project: {formula:La2MgMnO6,spaceGroup:R-3,id:mp-19406} |
| RD_361181125917_000 | computation | Reference Data From Materials Project: {formula:Y11In9Ni4,spaceGroup:Cmmm,id:mp-865689} |
| RD_361194753528_000 | computation | Reference Data From Materials Project: {formula:Ba(AlTe2)2,spaceGroup:I422,id:mp-38394} |
| RD_361232696396_000 | computation | Reference Data From Materials Project: {formula:Pr5NiPb3,spaceGroup:P6_3/mcm,id:mp-641069} |
| RD_361239781634_000 | computation | Reference Data From Materials Project: {formula:CsTi8O16,spaceGroup:C2/c,id:mp-867522} |
| RD_361240385454_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Mn3O10,spaceGroup:P-1,id:mp-763669} |
| RD_361243629501_000 | computation | Reference Data From Materials Project: {formula:CaNb2Ga2(CuO4)3,spaceGroup:Pn3,id:mp-686705} |
| RD_361261124163_000 | computation | Reference Data From Materials Project: {formula:Li2CaGeO4,spaceGroup:I-42m,id:mp-7611} |
| RD_361262290592_000 | computation | Reference Data From Materials Project: {formula:Zr6Ni16Ge7,spaceGroup:Fm-3m,id:mp-672651} |
| RD_361272880010_000 | computation | Reference Data From Materials Project: {formula:Li7NbN4,spaceGroup:Pa3,id:mp-14827} |
| RD_361275049375_000 | computation | Reference Data From Materials Project: {formula:Pm2IrPd,spaceGroup:Fm-3m,id:mp-863716} |
| RD_361281741712_000 | computation | Reference Data From Materials Project: {formula:HoSiRh,spaceGroup:Pmnb,id:mp-20675} |
| RD_361291856219_000 | computation | Te in AFLOW crystal prototype A_hP3_152_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_361294399008_000 | computation | Reference Data From Materials Project: {formula:Ba8Bi10O27,spaceGroup:R-3,id:mp-761784} |
| RD_361315375983_000 | computation | Reference Data From Materials Project: {formula:EuYbSi4N7,spaceGroup:P6_3mc,id:mp-20295} |
| RD_361344205378_000 | computation | Reference Data From Materials Project: {formula:Li2MnO2,spaceGroup:P-3m1,id:mp-19279} |
| RD_361374399661_000 | computation | Reference Data From Materials Project: {formula:K2PtF6,spaceGroup:P-3m1,id:mp-3821} |
| RD_361375685947_000 | computation | Reference Data From Materials Project: {formula:ZnP2(HO)4,spaceGroup:Pmma,id:mp-697451} |
| RD_361387028188_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3O6,spaceGroup:C2/m,id:mp-762412} |
| RD_361390568122_000 | computation | Reference Data From Materials Project: {formula:TaNO,spaceGroup:C2/m,id:mp-5813} |
| RD_361406874370_000 | computation | Reference Data From Materials Project: {formula:MnCdF5,spaceGroup:P2_1/c,id:mp-566850} |
| RD_361410638274_000 | computation | Reference Data From Materials Project: {formula:ErAgHg2,spaceGroup:Fm-3m,id:mp-864646} |
| RD_361420939455_000 | computation | MnO in AFLOW crystal prototype AB2_tP6_136_a_f (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_361459050204_000 | computation | Reference Data From Materials Project: {formula:UB4W,spaceGroup:Pbam,id:mp-865423} |
| RD_361463553384_000 | computation | Reference Data From Materials Project: {formula:NaBiPCO7,spaceGroup:P2_1,id:mp-768122} |
| RD_361498599085_000 | computation | Reference Data From Materials Project: {formula:LiH2SNO3,spaceGroup:Pca2_1,id:mp-699450} |
| RD_361502042343_000 | computation | Reference Data From Materials Project: {formula:Tb3TaO7,spaceGroup:Cmcm,id:mp-754550} |
| RD_361516224646_000 | computation | Reference Data From Materials Project: {formula:Rb2Mn2(SO4)3,spaceGroup:P2_13,id:mp-19543} |
| RD_361547443452_000 | computation | Reference Data From Materials Project: {formula:La3(AlI)2,spaceGroup:C2/m,id:mp-29987} |
| RD_361557272210_000 | computation | AlSm 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_361561774571_000 | computation | Reference Data From Materials Project: {formula:PrCl3,spaceGroup:P6_3/m,id:mp-23211} |
| RD_361562452379_000 | computation | Ti in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_361582136703_000 | computation | Reference Data From Materials Project: {formula:Li6FeCo9O20,spaceGroup:P-1,id:mp-763063} |
| RD_361590852964_000 | computation | Reference Data From Materials Project: {formula:TiPt3,spaceGroup:P-3m1,id:mp-569708} |
| RD_361613215950_000 | computation | Reference Data From Materials Project: {formula:Li16Ta2N8O,spaceGroup:R-3,id:mp-14871} |
| RD_361619821928_000 | computation | Reference Data From Materials Project: {formula:Yb(MgSb)2,spaceGroup:P-3m1,id:mp-10996} |
| RD_361627527704_000 | computation | Reference Data From Materials Project: {formula:EuVO3,spaceGroup:Pm-3m,id:mp-769926} |
| RD_361641495485_000 | computation | Reference Data From Materials Project: {formula:HfNi2,spaceGroup:Fd-3m,id:mp-30708} |
| RD_361660491512_000 | computation | Reference Data From Materials Project: {formula:UH12C4N4O11,spaceGroup:P2_1/c,id:mp-558003} |
| RD_361670518581_000 | computation | Reference Data From Materials Project: {formula:Li3FeBO5,spaceGroup:P2_1nb,id:mp-771078} |
| RD_361677256716_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:Pna2_1,id:mp-761818} |
| RD_361689249887_000 | computation | Reference Data From Materials Project: {formula:Ba3Ho2Cu2PtO10,spaceGroup:C2/m,id:mp-558231} |
| RD_361731086473_000 | computation | Reference Data From Materials Project: {formula:LiTmSn,spaceGroup:P6_3mc,id:mp-18189} |
| RD_361734367042_000 | computation | Reference Data From Materials Project: {formula:Sm2O3,spaceGroup:Pn-3m,id:mp-684768} |
| RD_361749902888_000 | computation | Reference Data From Materials Project: {formula:LaMgTl,spaceGroup:P-62m,id:mp-11985} |
| RD_361760154775_000 | computation | Reference Data From Materials Project: {formula:Er2Nb2O7,spaceGroup:Fd-3m,id:mp-756393} |
| RD_361774880752_000 | computation | Reference Data From Materials Project: {formula:Ca6Sn5S16,spaceGroup:I4/mmm,id:mp-866538} |
| RD_361778073511_000 | computation | Reference Data From Materials Project: {formula:NaCu(PO3)3,spaceGroup:P-1,id:mp-759981} |
| RD_361779333569_000 | computation | Reference Data From Materials Project: {formula:KRb2NiF6,spaceGroup:Fm-3m,id:mp-555464} |
| RD_361792676634_000 | computation | Reference Data From Materials Project: {formula:Eu(MnAs)2,spaceGroup:P-3m1,id:mp-20128} |
| RD_361794216184_000 | computation | Reference Data From Materials Project: {formula:Li2TiFe3O8,spaceGroup:P6_3mc,id:mp-772368} |
| RD_361799404902_000 | computation | Reference Data From Materials Project: {formula:U7Cd3O20,spaceGroup:C2/m,id:mp-686037} |
| RD_361809535297_000 | computation | Reference Data From Materials Project: {formula:Ba2FeWO6,spaceGroup:Fm-3m,id:mp-18845} |
| RD_361820811278_000 | computation | Reference Data From Materials Project: {formula:Li4Ni5Sn(PO4)6,spaceGroup:P1,id:mp-762776} |
| RD_361842904675_000 | computation | Reference Data From Materials Project: {formula:Li2MnCSO7,spaceGroup:P2_1/m,id:mp-780526} |
| RD_361861877266_000 | computation | Reference Data From Materials Project: {formula:Sr(AsPt)2,spaceGroup:P2_1/c,id:mp-571534} |
| RD_361872497648_000 | computation | Reference Data From Materials Project: {formula:Dy9(SbO)5,spaceGroup:P4/n,id:mp-556015} |
| RD_361873469069_000 | computation | Reference Data From Materials Project: {formula:TlTe3Pt2,spaceGroup:P-3m1,id:mp-9251} |
| RD_361892364044_000 | computation | Reference Data From Materials Project: {formula:Eu3(GaNi)4,spaceGroup:I-43m,id:mp-636287} |
| RD_361906515431_000 | computation | Reference Data From Materials Project: {formula:MnAlO3,spaceGroup:P-1,id:mp-774250} |
| RD_361910368235_000 | computation | Reference Data From Materials Project: {formula:B36O5,spaceGroup:P-1,id:mp-32715} |
| RD_361935614223_000 | computation | Reference Data From Materials Project: {formula:Hg3AsS4Cl,spaceGroup:P6_3mc,id:mp-559355} |
| RD_361944110679_000 | computation | Reference Data From Materials Project: {formula:Eu(CdP)2,spaceGroup:P-3m1,id:mp-22609} |
| RD_361944122218_000 | computation | Reference Data From Materials Project: {formula:RbHoSe2,spaceGroup:R-3m,id:mp-10783} |
| RD_361945021785_000 | computation | Reference Data From Materials Project: {formula:Li5Cr3NiO8,spaceGroup:P4_332,id:mp-764140} |
| RD_361950800961_000 | computation | Reference Data From Materials Project: {formula:LiFe3(P3O10)2,spaceGroup:C222_1,id:mp-31806} |
| RD_361969608622_000 | computation | FeH 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_361976330128_000 | computation | Mg in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_361991160168_000 | computation | Reference Data From Materials Project: {formula:CaTeO3,spaceGroup:P2_1/c,id:mp-560097} |
| RD_361991720932_000 | computation | Reference Data From Materials Project: {formula:GdBO3,spaceGroup:R32,id:mp-29762} |
| RD_361996627996_000 | computation | Reference Data From Materials Project: {formula:YCd,spaceGroup:Pm-3m,id:mp-915} |
| RD_361999651718_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P2_1nb,id:mp-762804} |
| RD_362009027100_000 | computation | Reference Data From Materials Project: {formula:Pr3SiAgS7,spaceGroup:P6_3,id:mp-867322} |
| RD_362009490577_000 | computation | Reference Data From Materials Project: {formula:LiAlGe,spaceGroup:F-43m,id:mp-5920} |
| RD_362021855326_000 | computation | Reference Data From Materials Project: {formula:C28Cl5,spaceGroup:Cmcm,id:mp-647192} |
| RD_362022234485_000 | computation | Reference Data From Materials Project: {formula:InAg3,spaceGroup:Pm-3m,id:mp-30343} |
| RD_362033739344_000 | computation | Reference Data From Materials Project: {formula:TiInPd2,spaceGroup:Fm-3m,id:mp-866168} |
| RD_362074202452_000 | computation | Reference Data From Materials Project: {formula:V5O12,spaceGroup:P2_1/c,id:mp-778252} |
| RD_362093725706_000 | computation | Reference Data From Materials Project: {formula:BrF5,spaceGroup:Ccm2_1,id:mp-27987} |
| RD_362096540080_000 | computation | Reference Data From Materials Project: {formula:LuRh2,spaceGroup:Fd-3m,id:mp-1728} |
| RD_362106935540_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(Si2O5)3,spaceGroup:Cmce,id:mp-775302} |
| RD_362113322598_000 | computation | Reference Data From Materials Project: {formula:SrP2(H2O3)3,spaceGroup:P-1,id:mp-722485} |
| RD_362126472736_000 | computation | Reference Data From Materials Project: {formula:Li17(AgSn2)3,spaceGroup:P31m,id:mp-567528} |
| RD_362146408739_000 | computation | Reference Data From Materials Project: {formula:LiFe2(ClO)2,spaceGroup:Pm2m,id:mp-771637} |
| RD_362160952464_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_030437034568_000 and ClusterEnergyAndForces_3atom_Si__TE_030437034568_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_362162661697_000 | computation | Reference Data From Materials Project: {formula:Mn2SnW,spaceGroup:Fm-3m,id:mp-22610} |
| RD_362181638918_000 | computation | Reference Data From Materials Project: {formula:Na3Li3N2,spaceGroup:P-4m2,id:mp-628616} |
| RD_362196024925_000 | computation | Reference Data From Materials Project: {formula:Eu(YS2)2,spaceGroup:I-42d,id:mp-38971} |
| RD_362197892701_000 | computation | Reference Data From Materials Project: {formula:UH12(ClO2)3,spaceGroup:P2/c,id:mp-24333} |
| RD_362204328807_000 | computation | Reference Data From Materials Project: {formula:BaNaCr2F9,spaceGroup:P2_1/c,id:mp-556890} |
| RD_362204490418_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(PO4)2,spaceGroup:P-3,id:mp-762553} |
| RD_362208554851_000 | computation | Reference Data From Materials Project: {formula:InPd3,spaceGroup:Pm-3m,id:mp-31337} |
| RD_362219593132_000 | computation | Reference Data From Materials Project: {formula:Pr4MgCo,spaceGroup:F-43m,id:mp-645130} |
| RD_362222850260_000 | computation | Reference Data From Materials Project: {formula:Li2CuGe,spaceGroup:F-43m,id:mp-35841} |
| RD_362234098231_000 | computation | Reference Data From Materials Project: {formula:CaThRh2,spaceGroup:Fm-3m,id:mp-866282} |
| RD_362259627814_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:R-3,id:mp-763563} |
| RD_362304672519_000 | computation | Reference Data From Materials Project: {formula:Si2N2O,spaceGroup:P-3m1,id:mp-2948} |
| RD_362319531650_000 | computation | Reference Data From Materials Project: {formula:CoO,spaceGroup:Fm-3m,id:mp-19079} |
| RD_362319686993_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_362327167187_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P6_422,id:mp-762837} |
| RD_362340216182_000 | computation | Reference Data From Materials Project: {formula:Nb2CrSe4,spaceGroup:P6_3/mmc,id:mp-570420} |
| RD_362354926038_000 | computation | Reference Data From Materials Project: {formula:LuRh3C,spaceGroup:Pm-3m,id:mp-10699} |
| RD_362394481509_000 | computation | Reference Data From Materials Project: {formula:CsS2N(O2F)2,spaceGroup:P2_1/c,id:mp-541750} |
| RD_362403204087_000 | computation | Reference Data From Materials Project: {formula:Be5Au,spaceGroup:F-43m,id:mp-1220} |
| RD_362406692124_000 | computation | Reference Data From Materials Project: {formula:Fe7P6(HO6)4,spaceGroup:P-1,id:mp-25763} |
| RD_362409228692_000 | computation | Reference Data From Materials Project: {formula:Lu4Ni13C4,spaceGroup:Cmmm,id:mp-865141} |
| RD_362411452893_000 | computation | OV in AFLOW crystal prototype A13B6_mC38_12_a6i_3i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_362447296473_000 | computation | Reference Data From Materials Project: {formula:Sb3Ir,spaceGroup:Im3,id:mp-1239} |
| RD_362451554772_000 | computation | Reference Data From Materials Project: {formula:Cd(CuO2)2,spaceGroup:I4_1/a,id:mp-772099} |
| RD_362467000925_000 | computation | Reference Data From Materials Project: {formula:Yb2Ca3Zr3Ti8O28,spaceGroup:P1,id:mp-676491} |
| RD_362469405476_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_362496342765_000 | computation | Reference Data From Materials Project: {formula:MoCl5,spaceGroup:C2/m,id:mp-571256} |
| RD_362500989978_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_460645374124_000 and ClusterEnergyAndForces_6atom_Si__TE_460645374124_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_362510169096_000 | computation | Reference Data From Materials Project: {formula:SbO2,spaceGroup:Fd-3m,id:mp-22071} |
| RD_362512231613_000 | computation | Reference Data From Materials Project: {formula:Ti3Cu4,spaceGroup:I4/mmm,id:mp-2643} |
| RD_362520324582_000 | computation | Reference Data From Materials Project: {formula:K3ClO,spaceGroup:Pnam,id:mp-572291} |
| RD_362540550585_000 | computation | Reference Data From Materials Project: {formula:TlPF6,spaceGroup:Pa3,id:mp-540850} |
| RD_362555254178_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3(CO3)6,spaceGroup:P-1,id:mp-763398} |
| RD_362563812017_000 | computation | Reference Data From Materials Project: {formula:Sc2GaRu,spaceGroup:Fm-3m,id:mp-862311} |
| RD_362569238726_000 | computation | Reference Data From Materials Project: {formula:Sr8Mn2FeN8,spaceGroup:C2/m,id:mp-569961} |
| RD_362655284261_000 | computation | Reference Data From Materials Project: {formula:ThNb4O12,spaceGroup:Immm,id:mp-862893} |
| RD_362659277968_000 | computation | Reference Data From Materials Project: {formula:NaGeAu3,spaceGroup:Pa3,id:mp-13674} |
| RD_362700301245_000 | computation | Reference Data From Materials Project: {formula:Li24Mn5Cr7O36,spaceGroup:P1,id:mp-770301} |
| RD_362757147446_000 | computation | Reference Data From Materials Project: {formula:BiPO4,spaceGroup:P2_1/c,id:mp-23332} |
| RD_362760018979_000 | computation | Reference Data From Materials Project: {formula:VBiPbO5,spaceGroup:C2/m,id:mp-542975} |
| RD_362760998676_000 | computation | Reference Data From Materials Project: {formula:Rb4V5CdClO15,spaceGroup:P4,id:mp-624130} |
| RD_362769353714_000 | computation | Reference Data From Materials Project: {formula:NdSnPd,spaceGroup:P-62m,id:mp-22419} |
| RD_362778127310_000 | computation | Reference Data From Materials Project: {formula:Na2TiFe(PO4)3,spaceGroup:P2_13,id:mp-699888} |
| RD_362785283978_000 | computation | Reference Data From Materials Project: {formula:Cs2KRhF6,spaceGroup:Fm-3m,id:mp-561561} |
| RD_362793209069_000 | computation | Reference Data From Materials Project: {formula:Sc2NCl2,spaceGroup:P-3m1,id:mp-28480} |
| RD_362814149541_000 | computation | Reference Data From Materials Project: {formula:CeCrSe3,spaceGroup:Pmnb,id:mp-20170} |
| RD_362814786896_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:P-1,id:mp-694537} |
| RD_362819904829_000 | computation | Reference Data From Materials Project: {formula:YMgHg2,spaceGroup:Fm-3m,id:mp-866164} |
| RD_362851015678_000 | computation | Reference Data From Materials Project: {formula:CaAsH3O5,spaceGroup:Pcnb,id:mp-721328} |
| RD_362865446791_000 | computation | Reference Data From Materials Project: {formula:K2CuPb(NO2)6,spaceGroup:F23,id:mp-608162} |
| RD_362869521937_000 | computation | Reference Data From Materials Project: {formula:CaZn13,spaceGroup:Fm-3c,id:mp-672227} |
| RD_362872121207_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2P2(CO7)2,spaceGroup:P-1,id:mp-770207} |
| RD_362878897288_000 | computation | Reference Data From Materials Project: {formula:Zr3P3Pd4,spaceGroup:Pmcn,id:mp-541951} |
| RD_362900279819_000 | computation | Reference Data From Materials Project: {formula:Ti4(PO5)3,spaceGroup:Cc,id:mp-684056} |
| RD_362905073264_000 | computation | Reference Data From Materials Project: {formula:KCr3H6(SO7)2,spaceGroup:R-3m,id:mp-25506} |
| RD_362948873486_000 | computation | Reference Data From Materials Project: {formula:NaNb(CuS2)2,spaceGroup:Cc2m,id:mp-6181} |
| RD_362949335678_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I4_1/acd,id:mp-555165} |
| RD_362955826876_000 | computation | Reference Data From Materials Project: {formula:VCoO4,spaceGroup:Imma,id:mp-769665} |
| RD_362975080371_000 | computation | Reference Data From Materials Project: {formula:Sm3Ge5,spaceGroup:P-62c,id:mp-569320} |
| RD_362995183600_000 | computation | Reference Data From Materials Project: {formula:GaH20C2S2NO14,spaceGroup:P2_1,id:mp-556589} |
| RD_363003695426_000 | computation | Reference Data From Materials Project: {formula:Ti3Bi,spaceGroup:P6_3/mmc,id:mp-866201} |
| RD_363042405565_000 | computation | Reference Data From Materials Project: {formula:CuCl,spaceGroup:Fm-3m,id:mp-571386} |
| RD_363043286198_000 | computation | Reference Data From Materials Project: {formula:YbMoClO4,spaceGroup:C2/m,id:mp-866267} |
| RD_363048405966_000 | computation | Reference Data From Materials Project: {formula:Li4Co3(OF3)2,spaceGroup:P-1,id:mp-765689} |
| RD_363048505582_000 | computation | Reference Data From Materials Project: {formula:Hg2N2O3,spaceGroup:P4_32_12,id:mp-680303} |
| RD_363061316525_000 | computation | Reference Data From Materials Project: {formula:LaGa6Pd,spaceGroup:P4/mmm,id:mp-30919} |
| RD_363063678766_000 | computation | Reference Data From Materials Project: {formula:Rb4Si2CuO7,spaceGroup:P-1,id:mp-557618} |
| RD_363075710138_000 | computation | Reference Data From Materials Project: {formula:KFe(MoO4)2,spaceGroup:P-3m1,id:mp-19362} |
| RD_363090961972_000 | computation | Reference Data From Materials Project: {formula:Hf(CoSi)2,spaceGroup:I4/mmm,id:mp-571367} |
| RD_363102165637_000 | computation | Reference Data From Materials Project: {formula:Na2CaPO4F,spaceGroup:P2_1/c,id:mp-559376} |
| RD_363108433639_000 | computation | Reference Data From Materials Project: {formula:Cs3Te17Mo15,spaceGroup:P6_3/m,id:mp-581635} |
| RD_363115001226_000 | computation | Reference Data From Materials Project: {formula:ZrIN,spaceGroup:R-3m,id:mp-580886} |
| RD_363128648212_000 | computation | Reference Data From Materials Project: {formula:SiPt2,spaceGroup:I4/mmm,id:mp-1299} |
| RD_363138155391_000 | computation | Reference Data From Materials Project: {formula:Yb4As3,spaceGroup:I-43d,id:mp-1098} |
| RD_363148528193_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3CoO8,spaceGroup:C2/m,id:mp-763336} |
| RD_363160513292_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:Pnma,id:mp-763349} |
| RD_363161206370_000 | computation | Reference Data From Materials Project: {formula:TmClO,spaceGroup:Pmnm,id:mp-754113} |
| RD_363162401318_000 | computation | Reference Data From Materials Project: {formula:Pr2NCl3,spaceGroup:Imcb,id:mp-28969} |
| RD_363163192092_000 | computation | Reference Data From Materials Project: {formula:PbI2,spaceGroup:P3m1,id:mp-567246} |
| RD_363165505231_000 | computation | Reference Data From Materials Project: {formula:TiCl3,spaceGroup:P-31m,id:mp-567354} |
| RD_363168059920_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_363175976495_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_363183688471_000 | computation | Reference Data From Materials Project: {formula:Sc3B2Rh5,spaceGroup:P4/mbm,id:mp-542020} |
| RD_363191560617_000 | computation | Reference Data From Materials Project: {formula:MnH12C2(NCl2)2,spaceGroup:Pccn,id:mp-600219} |
| RD_363209724981_000 | computation | Reference Data From Materials Project: {formula:Re2SCl12,spaceGroup:P2_1/m,id:mp-556726} |
| RD_363229450693_000 | computation | Reference Data From Materials Project: {formula:Cu(AsO2)2,spaceGroup:P4_2/mbc,id:mp-22271} |
| RD_363240346865_000 | computation | Reference Data From Materials Project: {formula:Li6Mn5Fe(BO3)6,spaceGroup:Pm,id:mp-779891} |
| RD_363243846649_000 | computation | Reference Data From Materials Project: {formula:Li4Co5Ni3O16,spaceGroup:Cm,id:mp-772632} |
| RD_363250538420_000 | computation | Reference Data From Materials Project: {formula:GdFe3(BO3)4,spaceGroup:P3_121,id:mp-585750} |
| RD_363260923163_000 | computation | Reference Data From Materials Project: {formula:Sm3SiAgS7,spaceGroup:P6_3,id:mp-867929} |
| RD_363260943089_000 | computation | Reference Data From Materials Project: {formula:Mo6PbCl14,spaceGroup:Pn3,id:mp-583553} |
| RD_363269956019_000 | computation | Reference Data From Materials Project: {formula:NiPb2(NO2)6,spaceGroup:Fm-3m,id:mp-25102} |
| RD_363272735411_000 | computation | Reference Data From Materials Project: {formula:Ni2P5O16,spaceGroup:P2/c,id:mp-32393} |
| RD_363277457929_000 | computation | Reference Data From Materials Project: {formula:ZrCoSn,spaceGroup:P-62m,id:mp-30563} |
| RD_363281867191_000 | computation | Reference Data From Materials Project: {formula:Ca(BeGe)2,spaceGroup:P4/nmm,id:mp-31209} |
| RD_363289052323_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_933603667156_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_933603667156_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_363292394821_000 | computation | Vacancy Diffusion Properties from DFT Calculation: In, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-973111) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_363297749970_000 | computation | Reference Data From Materials Project: {formula:Yb5(InSb3)2,spaceGroup:Pmcb,id:mp-628593} |
| RD_363311327229_000 | computation | Reference Data From Materials Project: {formula:Li2Si6Ni3O16,spaceGroup:P-1,id:mp-761607} |
| RD_363313820035_000 | computation | Reference Data From Materials Project: {formula:CsBeAsO4,spaceGroup:P2_1cn,id:mp-9113} |
| RD_363334439030_000 | computation | Reference Data From Materials Project: {formula:Li4Co4(OF3)3,spaceGroup:P1,id:mp-780032} |
| RD_363343015102_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_363359764908_000 | computation | Reference Data From Materials Project: {formula:Li4Nb2Cr3Fe3O16,spaceGroup:Cm,id:mp-772123} |
| RD_363364634276_000 | computation | Reference Data From Materials Project: {formula:MnF2,spaceGroup:P-42m,id:mp-615152} |
| RD_363367386334_000 | computation | Reference Data From Materials Project: {formula:Fe3(O2F)2,spaceGroup:P-1,id:mp-780045} |
| RD_363375805337_000 | computation | Reference Data From Materials Project: {formula:PrPd3,spaceGroup:Pm-3m,id:mp-1571} |
| RD_363376800871_000 | computation | Reference Data From Materials Project: {formula:UMo13P9,spaceGroup:P-6m2,id:mp-30190} |
| RD_363416807286_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3NbV2(PO4)6,spaceGroup:P1,id:mp-770640} |
| RD_363457247846_000 | computation | Reference Data From Materials Project: {formula:Li2FeSiO4,spaceGroup:C222_1,id:mp-762566} |
| RD_363474120863_000 | computation | Reference Data From Materials Project: {formula:CuH36C8(N5O4)2,spaceGroup:C2/c,id:mp-698361} |
| RD_363480318900_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:P3_121,id:mp-776705} |
| RD_363490349163_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:Pc,id:mp-765990} |
| RD_363508043019_000 | computation | Reference Data From Materials Project: {formula:KFeTc2,spaceGroup:F-43m,id:mp-631396} |
| RD_363521975042_000 | computation | Reference Data From Materials Project: {formula:Na6B4Sb2SO16,spaceGroup:Fd3,id:mp-780353} |
| RD_363527823809_000 | computation | Reference Data From Materials Project: {formula:Sr2SnS4,spaceGroup:Cc2m,id:mp-30294} |
| RD_363535571219_000 | computation | Reference Data From Materials Project: {formula:Li2MnNb3O8,spaceGroup:P6_3mc,id:mp-761308} |
| RD_363550612451_000 | computation | Reference Data From Materials Project: {formula:TiCdO3,spaceGroup:Pm-3m,id:mp-22345} |
| RD_363555675436_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:Cm,id:mp-850433} |
| RD_363587341352_000 | computation | Reference Data From Materials Project: {formula:Bi2Pb2Se5,spaceGroup:P-3m1,id:mp-570930} |
| RD_363595520236_000 | computation | Reference Data From Materials Project: {formula:Nd4Au2O9,spaceGroup:Pbna,id:mp-3374} |
| RD_363599532323_000 | computation | Reference Data From Materials Project: {formula:Fe5O7F3,spaceGroup:P2_1,id:mp-780508} |
| RD_363604250019_000 | computation | CH in AFLOW crystal prototype AB_cI16_199_a_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_363609601151_000 | computation | Reference Data From Materials Project: {formula:SnTe,spaceGroup:Fm-3m,id:mp-1883} |
| RD_363623755175_000 | computation | Reference Data From Materials Project: {formula:Be(GaO2)2,spaceGroup:P3_2,id:mp-757917} |
| RD_363633983892_000 | computation | Reference Data From Materials Project: {formula:Ga2Pd5,spaceGroup:Pmnb,id:mp-405} |
| RD_363634943647_000 | computation | Reference Data From Materials Project: {formula:LiCrSiO4,spaceGroup:Imma,id:mp-763701} |
| RD_363681978752_000 | computation | Reference Data From Materials Project: {formula:H5CN3O4,spaceGroup:P2_1/c,id:mp-24232} |
| RD_363695589302_000 | computation | Reference Data From Materials Project: {formula:Rb2Cr3O10,spaceGroup:Pcab,id:mp-647352} |
| RD_363699296015_000 | computation | Reference Data From Materials Project: {formula:Li3FeCo3O8,spaceGroup:C2/m,id:mp-763079} |
| RD_363711075852_000 | computation | Reference Data From Materials Project: {formula:Li19(Mn3As4)3,spaceGroup:Pmm2,id:mp-675504} |
| RD_363739606574_000 | computation | Reference Data From Materials Project: {formula:TaFeP,spaceGroup:Pmnb,id:mp-21336} |
| RD_363753674745_000 | computation | Reference Data From Materials Project: {formula:ErSb,spaceGroup:Fm-3m,id:mp-2191} |
| RD_363759657107_000 | computation | Reference Data From Materials Project: {formula:LiV4O5F7,spaceGroup:P1,id:mp-779340} |
| RD_363783583734_000 | computation | Reference Data From Materials Project: {formula:YbZr6(PO4)9,spaceGroup:P-3c1,id:mp-578953} |
| RD_363795942807_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764796} |
| RD_363839077756_000 | computation | Reference Data From Materials Project: {formula:Li2VO3,spaceGroup:C2/m,id:mp-868657} |
| RD_363844674971_000 | computation | Reference Data From Materials Project: {formula:Ti2Mn3Co3O16,spaceGroup:Cm,id:mp-771910} |
| RD_363866518296_000 | computation | Reference Data From Materials Project: {formula:Mn5P4(HO2)10,spaceGroup:C2/c,id:mp-744430} |
| RD_363871879615_000 | computation | Reference Data From Materials Project: {formula:Re2(HgO2)5,spaceGroup:P2_1/c,id:mp-667343} |
| RD_363890338234_000 | computation | Reference Data From Materials Project: {formula:BaCoO3,spaceGroup:P6_3/mmc,id:mp-18965} |
| RD_363909762866_000 | computation | TeZn 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_363930217638_000 | computation | Reference Data From Materials Project: {formula:NaSrAs,spaceGroup:P-62m,id:mp-9775} |
| RD_363938760306_000 | computation | Reference Data From Materials Project: {formula:LiV3P5O19,spaceGroup:Cm,id:mp-763368} |
| RD_363939857176_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)3,spaceGroup:P2_12_12_1,id:mp-32483} |
| RD_363945125441_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-780105} |
| RD_363974327427_000 | computation | Reference Data From Materials Project: {formula:Ho2CoOs,spaceGroup:Fm-3m,id:mp-864696} |
| RD_363979846805_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3V3(SnO8)2,spaceGroup:P1,id:mp-778280} |
| RD_363991036781_000 | computation | Reference Data From Materials Project: {formula:LiCd2Au,spaceGroup:Fm-3m,id:mp-867160} |
| RD_363992742897_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a pseudo-randomly generated 64-atom periodic, orthogonal cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_random_64atom_Si__TE_047848074253_000 and TriclinicPBCEnergyAndForces_random_64atom_Si__TE_047848074253_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 6 x 6 x 6 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 108 irredundant k-points). |
| RD_363994377779_000 | computation | Reference Data From Materials Project: {formula:Ti2N2O,spaceGroup:P1,id:mp-849331} |
| RD_364009052508_000 | computation | Reference Data From Materials Project: {formula:ZrNi3,spaceGroup:P6_3/mmc,id:mp-485} |
| RD_364055424760_000 | computation | Reference Data From Materials Project: {formula:Na4Ti5O12,spaceGroup:C2/c,id:mp-760184} |
| RD_364075528998_000 | computation | Reference Data From Materials Project: {formula:Nd2Ge2O7,spaceGroup:P-1,id:mp-581345} |
| RD_364099692188_000 | computation | Reference Data From Materials Project: {formula:Mg2VBiO6,spaceGroup:Pmcn,id:mp-25722} |
| RD_364112571579_000 | computation | Reference Data From Materials Project: {formula:Pm2MgTl,spaceGroup:Fm-3m,id:mp-863704} |
| RD_364112726847_000 | computation | CN in AFLOW crystal prototype A2B_cP72_205_2d_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_364125027307_000 | computation | Reference Data From Materials Project: {formula:NaNdH2S2O9,spaceGroup:P3_121,id:mp-560799} |
| RD_364125228301_000 | computation | Reference Data From Materials Project: {formula:BaUO3,spaceGroup:Pnam,id:mp-35730} |
| RD_364125326443_000 | computation | Reference Data From Materials Project: {formula:ScMnRh2,spaceGroup:Fm-3m,id:mp-867850} |
| RD_364128385656_000 | computation | Reference Data From Materials Project: {formula:MnNi3(PO4)4,spaceGroup:Pm,id:mp-775024} |
| RD_364137116329_000 | computation | Reference Data From Materials Project: {formula:H2O,spaceGroup:P2_12_12_1,id:mp-558226} |
| RD_364141053925_000 | computation | Reference Data From Materials Project: {formula:TaBe2,spaceGroup:Fd-3m,id:mp-2676} |
| RD_364143446435_000 | computation | Reference Data From Materials Project: {formula:NbFeO4,spaceGroup:P4_322,id:mp-771457} |
| RD_364144242472_000 | computation | Reference Data From Materials Project: {formula:Ho2C3,spaceGroup:I-43d,id:mp-2332} |
| RD_364144407301_000 | computation | Reference Data From Materials Project: {formula:Be2Nb3,spaceGroup:P4/mbm,id:mp-11272} |
| RD_364152838652_000 | computation | Reference Data From Materials Project: {formula:Cs3As11,spaceGroup:C2/c,id:mp-573812} |
| RD_364157851786_000 | computation | Reference Data From Materials Project: {formula:Ti3Ga,spaceGroup:P6/mmm,id:mp-672250} |
| RD_364165869859_000 | computation | Reference Data From Materials Project: {formula:Fe2C9O7F4,spaceGroup:Pnma,id:mp-629080} |
| RD_364228639423_000 | computation | Reference Data From Materials Project: {formula:Ba2BiAu,spaceGroup:Fm-3m,id:mp-862947} |
| RD_364269776772_000 | computation | Reference Data From Materials Project: {formula:Li4Cr2C4SO16,spaceGroup:Fddd,id:mp-771912} |
| RD_364292255706_000 | computation | Reference Data From Materials Project: {formula:Tb10Cs3C4Cl21,spaceGroup:C2/c,id:mp-571397} |
| RD_364301731156_000 | computation | Reference Data From Materials Project: {formula:Li2AgSb,spaceGroup:F-43m,id:mp-16238} |
| RD_364307486699_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P-1,id:mp-850898} |
| RD_364311459122_000 | computation | Reference Data From Materials Project: {formula:Cd,spaceGroup:P6_3/mmc,id:mp-94} |
| RD_364316403518_000 | computation | Reference Data From Materials Project: {formula:Hg4AsI5,spaceGroup:Ccme,id:mp-567798} |
| RD_364321657053_000 | computation | Reference Data From Materials Project: {formula:GdNi,spaceGroup:Ccmm,id:mp-542632} |
| RD_364325854815_000 | computation | Reference Data From Materials Project: {formula:Ni2Te3O8,spaceGroup:C2/c,id:mp-19601} |
| RD_364344916801_000 | computation | Reference Data From Materials Project: {formula:Tl2Mo9S11,spaceGroup:R-3,id:mp-542618} |
| RD_364356740409_000 | computation | Reference Data From Materials Project: {formula:V2CrOs,spaceGroup:Fm-3m,id:mp-865485} |
| RD_364367343957_000 | computation | Reference Data From Materials Project: {formula:LiV6O7F5,spaceGroup:P1,id:mp-765863} |
| RD_364377777660_000 | computation | Reference Data From Materials Project: {formula:Ge2C2(SeF2)3,spaceGroup:Fd-3m,id:mp-541146} |
| RD_364378840816_000 | computation | Reference Data From Materials Project: {formula:MnSnPt,spaceGroup:F-43m,id:mp-583030} |
| RD_364386662591_000 | computation | Reference Data From Materials Project: {formula:UPCl10,spaceGroup:P-1,id:mp-540927} |
| RD_364406751144_000 | computation | Reference Data From Materials Project: {formula:MgPt,spaceGroup:P2_13,id:mp-12651} |
| RD_364422629596_000 | computation | Reference Data From Materials Project: {formula:TiAlRu2,spaceGroup:Fm-3m,id:mp-866155} |
| RD_364431193370_000 | computation | Reference Data From Materials Project: {formula:LiCr2(PO4)3,spaceGroup:Cc,id:mp-697757} |
| RD_364442120902_000 | computation | Reference Data From Materials Project: {formula:LiFeCoO4,spaceGroup:Imma,id:mp-853174} |
| RD_364442877428_000 | computation | Ta 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_364444771048_000 | computation | Reference Data From Materials Project: {formula:NaV3H6(SO7)2,spaceGroup:R-3m,id:mp-644318} |
| RD_364492492745_000 | computation | Reference Data From Materials Project: {formula:Bi15Ru16O55,spaceGroup:Cm,id:mp-686128} |
| RD_364519703119_000 | computation | Reference Data From Materials Project: {formula:Li5Sn(P2O7)2,spaceGroup:P-1,id:mp-757844} |
| RD_364535836029_000 | computation | Reference Data From Materials Project: {formula:Li8V3P8O29,spaceGroup:Cc,id:mp-761679} |
| RD_364539048267_000 | computation | Reference Data From Materials Project: {formula:ZnFeSb,spaceGroup:F-43m,id:mp-20768} |
| RD_364540350295_000 | computation | Reference Data From Materials Project: {formula:Cd2Bi6O11,spaceGroup:P1,id:mp-676923} |
| RD_364566526701_000 | computation | Reference Data From Materials Project: {formula:Th7Rh3,spaceGroup:P6_3mc,id:mp-1107} |
| RD_364566777797_000 | computation | Reference Data From Materials Project: {formula:MgCuBi,spaceGroup:F-43m,id:mp-30449} |
| RD_364590730682_000 | computation | Reference Data From Materials Project: {formula:Li2V3O3F5,spaceGroup:Cm,id:mp-764201} |
| RD_364610132737_000 | computation | Reference Data From Materials Project: {formula:Li8Sb7S19,spaceGroup:C2/c,id:mp-775925} |
| RD_364615007096_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-766238} |
| RD_364633547864_000 | computation | Reference Data From Materials Project: {formula:SrTeO3,spaceGroup:C2,id:mp-561385} |
| RD_364639813824_000 | computation | Reference Data From Materials Project: {formula:Zn3In2O6,spaceGroup:P1,id:mp-863430} |
| RD_364652613942_000 | computation | Reference Data From Materials Project: {formula:Mo5O14,spaceGroup:P2_1/c,id:mp-561240} |
| RD_364656243329_000 | computation | Reference Data From Materials Project: {formula:TmAg,spaceGroup:Pm-3m,id:mp-2796} |
| RD_364658165232_000 | computation | Reference Data From Materials Project: {formula:MoN,spaceGroup:Pm-3m,id:mp-13035} |
| RD_364658978713_000 | computation | Reference Data From Materials Project: {formula:Mg3Tl,spaceGroup:P6_3/mmc,id:mp-864938} |
| RD_364698734010_000 | computation | Reference Data From Materials Project: {formula:MnSbSe2Br,spaceGroup:Pmnb,id:mp-567478} |
| RD_364711943956_000 | computation | Reference Data From Materials Project: {formula:MnSbRu2,spaceGroup:Fm-3m,id:mp-864957} |
| RD_364749041044_000 | computation | Reference Data From Materials Project: {formula:Yb2BaCuO5,spaceGroup:Pmcn,id:mp-6323} |
| RD_364769310198_000 | computation | Reference Data From Materials Project: {formula:LiMn3Al2(HO2)6,spaceGroup:P-1,id:mp-762480} |
| RD_364784487322_000 | computation | Reference Data From Materials Project: {formula:YbBr2,spaceGroup:Pmnn,id:mp-22882} |
| RD_364789231691_000 | computation | Reference Data From Materials Project: {formula:LiV2(PO4)3,spaceGroup:Pbcm,id:mp-763400} |
| RD_364790732622_000 | computation | Reference Data From Materials Project: {formula:LiTiRh2,spaceGroup:Fm-3m,id:mp-863727} |
| RD_364792261646_000 | computation | Reference Data From Materials Project: {formula:AlFeF5,spaceGroup:Immm,id:mp-561238} |
| RD_364805842513_000 | computation | Reference Data From Materials Project: {formula:Ba3CrS5,spaceGroup:P6_3cm,id:mp-30903} |
| RD_364826144719_000 | computation | Reference Data From Materials Project: {formula:AuF3,spaceGroup:P6_122,id:mp-942} |
| RD_364848927399_000 | computation | Reference Data From Materials Project: {formula:LaP5O14,spaceGroup:P2_1/c,id:mp-561700} |
| RD_364854167172_000 | computation | Reference Data From Materials Project: {formula:Fe(SO4)2,spaceGroup:R3,id:mp-773394} |
| RD_364857170357_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_364916948321_000 | computation | Reference Data From Materials Project: {formula:ZnTe,spaceGroup:P6_422,id:mp-9281} |
| RD_364918650627_000 | computation | Reference Data From Materials Project: {formula:KNd3Te8,spaceGroup:P2_1/c,id:mp-669359} |
| RD_364955084386_000 | computation | Reference Data From Materials Project: {formula:SrIn4Ir,spaceGroup:Pmcm,id:mp-21901} |
| RD_364960828313_000 | computation | Reference Data From Materials Project: {formula:Dy(Fe2Ge)2,spaceGroup:P4_2/mnm,id:mp-20247} |
| RD_364971704140_000 | computation | Reference Data From Materials Project: {formula:CeAl2Pt3,spaceGroup:P6/mmm,id:mp-7225} |
| RD_364998334885_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Fe3O10,spaceGroup:P-1,id:mp-762758} |
| RD_365014501327_000 | computation | Reference Data From Materials Project: {formula:K2LiTa6(PO8)3,spaceGroup:P1,id:mp-684817} |
| RD_365027076560_000 | computation | Reference Data From Materials Project: {formula:TbSe,spaceGroup:P6_3mc,id:mp-10645} |
| RD_365031083979_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3FeO8,spaceGroup:P6_3mc,id:mp-770175} |
| RD_365035486160_000 | computation | Reference Data From Materials Project: {formula:BaCeC2O6F,spaceGroup:P-3c1,id:mp-559451} |
| RD_365040297060_000 | computation | Reference Data From Materials Project: {formula:SeO3,spaceGroup:P-42_1c,id:mp-27519} |
| RD_365043982993_000 | computation | Reference Data From Materials Project: {formula:YbPmPt2,spaceGroup:Fm-3m,id:mp-865903} |
| RD_365051694214_000 | computation | Reference Data From Materials Project: {formula:Li4Ti15O32,spaceGroup:R3m,id:mp-766828} |
| RD_365072919364_000 | computation | Reference Data From Materials Project: {formula:B2Se2O7,spaceGroup:P2_12_12_1,id:mp-558521} |
| RD_365077041301_000 | computation | Reference Data From Materials Project: {formula:Al5CuS8,spaceGroup:F-43m,id:mp-35267} |
| RD_365081472624_000 | computation | Reference Data From Materials Project: {formula:CrF5,spaceGroup:Pmab,id:mp-639662} |
| RD_365082156283_000 | computation | Reference Data From Materials Project: {formula:PH5(NO2)2,spaceGroup:P2_12_12_1,id:mp-721442} |
| RD_365083163021_000 | computation | Reference Data From Materials Project: {formula:La2WO6,spaceGroup:Pbca,id:mp-781015} |
| RD_365148389489_000 | computation | Reference Data From Materials Project: {formula:Li2NiO2,spaceGroup:P-3m1,id:mp-19308} |
| RD_365148945588_000 | computation | Reference Data From Materials Project: {formula:TmMoClO4,spaceGroup:C2/m,id:mp-565693} |
| RD_365154725404_000 | computation | AlLi in AFLOW crystal prototype AB_tI8_141_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_365169076611_000 | computation | Reference Data From Materials Project: {formula:Y2MgGe2,spaceGroup:P4/mbm,id:mp-865747} |
| RD_365171622794_000 | computation | Reference Data From Materials Project: {formula:CaAl4O7,spaceGroup:C2/c,id:mp-4867} |
| RD_365185454015_000 | computation | Reference Data From Materials Project: {formula:Li5Ni2O2F5,spaceGroup:I4/mmm,id:mp-765310} |
| RD_365215641051_000 | computation | Reference Data From Materials Project: {formula:Sr(SnAs)2,spaceGroup:R-3m,id:mp-9379} |
| RD_365240833236_000 | computation | Reference Data From Materials Project: {formula:BaCu4S3,spaceGroup:Cmcm,id:mp-27424} |
| RD_365241814249_000 | computation | Reference Data From Materials Project: {formula:PaGaNi2,spaceGroup:Fm-3m,id:mp-861977} |
| RD_365252325661_000 | computation | Reference Data From Materials Project: {formula:Gd(CoSi)2,spaceGroup:I4/mmm,id:mp-542985} |
| RD_365256331748_000 | computation | Reference Data From Materials Project: {formula:U4BiO10,spaceGroup:I4/m,id:mp-753853} |
| RD_365266141340_000 | computation | Unstable twinning energy (gamma_ut) fcc Al at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_365267221563_000 | computation | Reference Data From Materials Project: {formula:VGaNi,spaceGroup:F-43m,id:mp-961690} |
| RD_365269823083_000 | computation | Reference Data From Materials Project: {formula:Mn5As4,spaceGroup:Cmc2_1,id:mp-28832} |
| RD_365273518908_000 | computation | Reference Data From Materials Project: {formula:Ba3P4O13,spaceGroup:P-1,id:mp-30088} |
| RD_365274546349_000 | computation | Reference Data From Materials Project: {formula:Ta2CrNO5,spaceGroup:Pn2_1m,id:mp-849504} |
| RD_365274729232_000 | computation | Reference Data From Materials Project: {formula:ZrNiSn,spaceGroup:F-43m,id:mp-30806} |
| RD_365283970426_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_365285862581_000 | computation | Reference Data From Materials Project: {formula:Li2V3SbO8,spaceGroup:P4_332,id:mp-849570} |
| RD_365294619466_000 | computation | Reference Data From Materials Project: {formula:VFe3,spaceGroup:Fm-3m,id:mp-866134} |
| RD_365310897605_000 | computation | Reference Data From Materials Project: {formula:Tb3CuSnS7,spaceGroup:P6_3,id:mp-554781} |
| RD_365323442239_000 | computation | Reference Data From Materials Project: {formula:CeAgGe,spaceGroup:P6_3mc,id:mp-11215} |
| RD_365330528880_000 | computation | Reference Data From Materials Project: {formula:Ge2N2O,spaceGroup:I4_1/amd,id:mp-773667} |
| RD_365333172572_000 | computation | Reference Data From Materials Project: {formula:CsSmS2,spaceGroup:R-3m,id:mp-9082} |
| RD_365335657603_000 | computation | Reference Data From Materials Project: {formula:Ce3TlC,spaceGroup:Pm-3m,id:mp-21319} |
| RD_365351753782_000 | computation | Reference Data From Materials Project: {formula:H10C2N2O5,spaceGroup:P2_12_12,id:mp-697408} |
| RD_365355229270_000 | computation | Reference Data From Materials Project: {formula:Ta2MnOs,spaceGroup:Fm-3m,id:mp-864761} |
| RD_365356668256_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763330} |
| RD_365377250345_000 | computation | Reference Data From Materials Project: {formula:Cs2Co(NO3)4,spaceGroup:P-1,id:mp-550254} |
| RD_365382005643_000 | computation | Reference Data From Materials Project: {formula:ZnFePb,spaceGroup:F-43m,id:mp-631270} |
| RD_365382855462_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_796542118673_000 and ClusterEnergyAndForces_6atom_Si__TE_796542118673_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_365387021282_000 | computation | Reference Data From Materials Project: {formula:V3(OF3)2,spaceGroup:P2_1/c,id:mp-764333} |
| RD_365390817618_000 | computation | Reference Data From Materials Project: {formula:Ba(PO3)2,spaceGroup:P2_12_12_1,id:mp-27457} |
| RD_365392139269_000 | computation | Reference Data From Materials Project: {formula:LuCu(WO4)2,spaceGroup:P2/c,id:mp-505162} |
| RD_365398372722_000 | computation | Reference Data From Materials Project: {formula:H5CNO2,spaceGroup:Pc,id:mp-555229} |
| RD_365398990278_000 | computation | Hf 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_365399133690_000 | computation | Reference Data From Materials Project: {formula:Na(NiO2)2,spaceGroup:Pnam,id:mp-780596} |
| RD_365412398678_000 | computation | Reference Data From Materials Project: {formula:LiTaBe,spaceGroup:F-43m,id:mp-631449} |
| RD_365429542892_000 | computation | Reference Data From Materials Project: {formula:HgCSNCl,spaceGroup:Pmcn,id:mp-559882} |
| RD_365433550020_000 | computation | Reference Data From Materials Project: {formula:AcN,spaceGroup:P6_3mc,id:mp-866056} |
| RD_365457363302_000 | computation | Reference Data From Materials Project: {formula:Fe5(P3O11)2,spaceGroup:P2_1/c,id:mp-31872} |
| RD_365471578650_000 | computation | Reference Data From Materials Project: {formula:V6O5F19,spaceGroup:P1,id:mp-764020} |
| RD_365472074733_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_365473646843_000 | computation | Reference Data From Materials Project: {formula:Ta5As4,spaceGroup:I4/m,id:mp-8312} |
| RD_365494436815_000 | computation | Reference Data From Materials Project: {formula:H8C2SeS2(BrN2)2,spaceGroup:P2_1/c,id:mp-707239} |
| RD_365505649235_000 | computation | Reference Data From Materials Project: {formula:La(SiRh)2,spaceGroup:I4/mmm,id:mp-5936} |
| RD_365511393639_000 | computation | Reference Data From Materials Project: {formula:Ba2YSbO6,spaceGroup:Fm-3m,id:mp-6492} |
| RD_365527852330_000 | computation | Reference Data From Materials Project: {formula:Li2Ni4P4O15,spaceGroup:C2/c,id:mp-705401} |
| RD_365531870040_000 | computation | Reference Data From Materials Project: {formula:La8Al4I7,spaceGroup:C2/m,id:mp-658046} |
| RD_365537605502_000 | computation | Reference Data From Materials Project: {formula:Ag2Te2O7,spaceGroup:Imcm,id:mp-13211} |
| RD_365602780431_000 | computation | Reference Data From Materials Project: {formula:MnGePd2,spaceGroup:Fm-3m,id:mp-505781} |
| RD_365610270031_000 | computation | Reference Data From Materials Project: {formula:AlPt3,spaceGroup:Pm-3m,id:mp-188} |
| RD_365619041384_000 | computation | Reference Data From Materials Project: {formula:Nb2AgPS10,spaceGroup:C2/c,id:mp-554930} |
| RD_365624047388_000 | computation | Reference Data From Materials Project: {formula:Sr6V9(S11O)2,spaceGroup:R-3,id:mp-565900} |
| RD_365632232817_000 | computation | NiTi in AFLOW crystal prototype AB_hP18_157_ab2c_ab2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_365633069552_000 | computation | Reference Data From Materials Project: {formula:TmNiSb,spaceGroup:F-43m,id:mp-4025} |
| RD_365646187537_000 | computation | Reference Data From Materials Project: {formula:Ba3MoN4,spaceGroup:P31c,id:mp-629082} |
| RD_365664062260_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_228043886938_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_228043886938_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_365670285284_000 | computation | Reference Data From Materials Project: {formula:UCuAs2,spaceGroup:P4/nmm,id:mp-19902} |
| RD_365698888023_000 | computation | Reference Data From Materials Project: {formula:Li3TeHO4,spaceGroup:P2_1/m,id:mp-696949} |
| RD_365700137569_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)3,spaceGroup:P-1,id:mp-32515} |
| RD_365712655517_000 | computation | Reference Data From Materials Project: {formula:MnCo3O8,spaceGroup:C2/m,id:mp-768069} |
| RD_365719110786_000 | computation | Reference Data From Materials Project: {formula:Sr3YRhO6,spaceGroup:R-3c,id:mp-18498} |
| RD_365719822029_000 | computation | Reference Data From Materials Project: {formula:Ti3V2Sb(PO4)6,spaceGroup:R3,id:mp-776721} |
| RD_365724235359_000 | computation | Reference Data From Materials Project: {formula:HoInPd,spaceGroup:P-62m,id:mp-4299} |
| RD_365770990779_000 | computation | Reference Data From Materials Project: {formula:B4W,spaceGroup:P6_3/mmc,id:mp-29651} |
| RD_365771578479_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)4,spaceGroup:C2/c,id:mp-765965} |
| RD_365781385437_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_365812912037_000 | computation | Reference Data From Materials Project: {formula:TbMn2BiO6,spaceGroup:Fm-3m,id:mp-558507} |
| RD_365819854883_000 | computation | Reference Data From Materials Project: {formula:Sc5Re24,spaceGroup:I-43m,id:mp-11558} |
| RD_365821301624_000 | computation | Reference Data From Materials Project: {formula:PtN,spaceGroup:F-43m,id:mp-13174} |
| RD_365827442762_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_365846634260_000 | computation | Sr 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_365862037031_000 | computation | Reference Data From Materials Project: {formula:Mn2BO4,spaceGroup:P2_1/c,id:mp-32009} |
| RD_365881544710_000 | computation | Reference Data From Materials Project: {formula:HfGaRh2,spaceGroup:Fm-3m,id:mp-865019} |
| RD_365900716707_000 | computation | Reference Data From Materials Project: {formula:Na3Nd2(NO3)9,spaceGroup:P4_132,id:mp-679958} |
| RD_365911446654_000 | computation | Reference Data From Materials Project: {formula:Ho2OsAu,spaceGroup:Fm-3m,id:mp-863736} |
| RD_365912163180_000 | computation | Reference Data From Materials Project: {formula:CIN,spaceGroup:R3m,id:mp-30068} |
| RD_365934056845_000 | computation | Reference Data From Materials Project: {formula:KP(HO2)2,spaceGroup:P2_1/c,id:mp-24262} |
| RD_365946873912_000 | computation | Reference Data From Materials Project: {formula:Na3N2O9,spaceGroup:P1,id:mp-674942} |
| RD_365964333333_000 | computation | Reference Data From Materials Project: {formula:Sb3Ir,spaceGroup:Im3,id:mp-1239} |
| RD_365967364689_000 | computation | Reference Data From Materials Project: {formula:Li2CuP,spaceGroup:P-3m1,id:mp-675589} |
| RD_365993784093_000 | computation | CdTe 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_365995242565_000 | computation | Reference Data From Materials Project: {formula:Sb(PO3)4,spaceGroup:P2_1/c,id:mp-684426} |
| RD_366009068542_000 | computation | Reference Data From Materials Project: {formula:CrH36C12S6(ClO2)3,spaceGroup:R-3,id:mp-25498} |
| RD_366028567816_000 | computation | Reference Data From Materials Project: {formula:YCrO4,spaceGroup:I4_1/amd,id:mp-18825} |
| RD_366031476216_000 | computation | Reference Data From Materials Project: {formula:UGaNi,spaceGroup:P-62m,id:mp-21320} |
| RD_366041668115_000 | computation | AuO in AFLOW crystal prototype A2B3_oF40_43_b_ab (metal-oxide; Au2O3, ICSD #8014). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_366044000273_000 | computation | Reference Data From Materials Project: {formula:K3Li2Nb6(PO8)3,spaceGroup:R3,id:mp-773089} |
| RD_366052630033_000 | computation | Reference Data From Materials Project: {formula:Y5CuPb3,spaceGroup:P6_3/mcm,id:mp-646750} |
| RD_366101088582_000 | computation | Reference Data From Materials Project: {formula:Re24Mo5,spaceGroup:I-43m,id:mp-12662} |
| RD_366112647506_000 | computation | Reference Data From Materials Project: {formula:ThSn2,spaceGroup:Cmcm,id:mp-30872} |
| RD_366120152200_000 | computation | Reference Data From Materials Project: {formula:Tm3TaO7,spaceGroup:Cmcm,id:mp-779012} |
| RD_366121523026_000 | computation | Reference Data From Materials Project: {formula:Na3Bi(BO3)2,spaceGroup:P2_1/c,id:mp-775830} |
| RD_366127717055_000 | computation | Reference Data From Materials Project: {formula:La4CdCo,spaceGroup:F-43m,id:mp-581510} |
| RD_366130028106_000 | computation | Reference Data From Materials Project: {formula:Pm2CdSn,spaceGroup:Fm-3m,id:mp-863655} |
| RD_366136466386_000 | computation | Reference Data From Materials Project: {formula:NaNbO3,spaceGroup:Pbc2_1,id:mp-558920} |
| RD_366165981814_000 | computation | Reference Data From Materials Project: {formula:Ga2BiSe4,spaceGroup:P4/nnc,id:mp-571085} |
| RD_366181306234_000 | computation | Reference Data From Materials Project: {formula:Ca5Y3Ti5Mn3O24,spaceGroup:P1,id:mp-743716} |
| RD_366189834943_000 | computation | Reference Data From Materials Project: {formula:BaGa4,spaceGroup:I4/mmm,id:mp-335} |
| RD_366194333176_000 | computation | Reference Data From Materials Project: {formula:Pm2PdPt,spaceGroup:Fm-3m,id:mp-863725} |
| RD_366196039138_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:Cmcm,id:mp-25527} |
| RD_366201033790_000 | computation | NiZr in AFLOW crystal prototype A21B8_aP29_2_a10i_4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_366208179907_000 | computation | Reference Data From Materials Project: {formula:KCuCl3,spaceGroup:P2_1/c,id:mp-27450} |
| RD_366219564921_000 | computation | Reference Data From Materials Project: {formula:LiFe2P5O16,spaceGroup:Pc,id:mp-31888} |
| RD_366249712168_000 | computation | Reference Data From Materials Project: {formula:La2Ce2O7,spaceGroup:P2_1,id:mp-768522} |
| RD_366273434632_000 | computation | Reference Data From Materials Project: {formula:Li2H2SeO5,spaceGroup:P2_1,id:mp-753960} |
| RD_366304473034_000 | computation | FeSi in AFLOW crystal prototype AB2_tP3_123_a_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_366316605494_000 | computation | Reference Data From Materials Project: {formula:Co21Cu3O32,spaceGroup:R3m,id:mp-761377} |
| RD_366325070400_000 | computation | Reference Data From Materials Project: {formula:Dy2TlCd,spaceGroup:Fm-3m,id:mp-866005} |
| RD_366328711616_000 | computation | CN in AFLOW crystal prototype AB2_hP6_164_c_2d (carbo-nitride; C1N2, ICSD #247679). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_366336659726_000 | computation | Reference Data From Materials Project: {formula:LiMoP2O7,spaceGroup:P2_1/c,id:mp-32042} |
| RD_366356642152_000 | computation | Reference Data From Materials Project: {formula:Cs2Sr2(CO3)3,spaceGroup:I2_13,id:mp-866617} |
| RD_366356927621_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_366357688316_000 | computation | Reference Data From Materials Project: {formula:Li8Zn2Ge3,spaceGroup:R3c,id:mp-569373} |
| RD_366385165799_000 | computation | Reference Data From Materials Project: {formula:TiCoSn,spaceGroup:F-43m,id:mp-20453} |
| RD_366437781170_000 | computation | Reference Data From Materials Project: {formula:CoO2,spaceGroup:P-3m1,id:mp-32686} |
| RD_366444066807_000 | computation | AlO in AFLOW crystal prototype A2B3_oP40_33_4a_6a (kappa-alumina). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_366447014176_000 | computation | Reference Data From Materials Project: {formula:LaF3,spaceGroup:P6_3cm,id:mp-334} |
| RD_366459479887_000 | computation | Reference Data From Materials Project: {formula:Sc2(SO4)3,spaceGroup:R-3c,id:mp-16800} |
| RD_366466668375_000 | computation | Reference Data From Materials Project: {formula:CeP2,spaceGroup:P2_1/c,id:mp-568080} |
| RD_366474686587_000 | computation | Reference Data From Materials Project: {formula:LaHSe3O10,spaceGroup:Pbca,id:mp-765350} |
| RD_366488587281_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_366515006444_000 | computation | Reference Data From Materials Project: {formula:TaNbO5,spaceGroup:P2_1/c,id:mp-781757} |
| RD_366534342921_000 | computation | Reference Data From Materials Project: {formula:MgNb5O9,spaceGroup:P-3m1,id:mp-706269} |
| RD_366547903898_000 | computation | Reference Data From Materials Project: {formula:Fe(Bi5O8)5,spaceGroup:P23,id:mp-765035} |
| RD_366561516300_000 | computation | Reference Data From Materials Project: {formula:Sc3BPb,spaceGroup:Pm-3m,id:mp-10133} |
| RD_366625977577_000 | computation | Reference Data From Materials Project: {formula:NdF3,spaceGroup:P-3c1,id:mp-254} |
| RD_366634034306_000 | computation | Reference Data From Materials Project: {formula:Rb2VAgSe4,spaceGroup:Fddd,id:mp-14635} |
| RD_366642913213_000 | computation | Reference Data From Materials Project: {formula:Tl2CuF3,spaceGroup:P-1,id:mp-675275} |
| RD_366647807958_000 | computation | Tb in AFLOW crystal prototype A_hR3_166_ac (alpha-Sm). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_366669618395_000 | computation | Reference Data From Materials Project: {formula:TbFe2,spaceGroup:Fd-3m,id:mp-589} |
| RD_366706668430_000 | computation | Reference Data From Materials Project: {formula:UO,spaceGroup:Fm-3m,id:mp-7830} |
| RD_366710826813_000 | computation | Reference Data From Materials Project: {formula:CaH12(BrO3)2,spaceGroup:P321,id:mp-24044} |
| RD_366726450595_000 | computation | Reference Data From Materials Project: {formula:NdTaO4,spaceGroup:P2/c,id:mp-3203} |
| RD_366783572504_000 | computation | Reference Data From Materials Project: {formula:Ba2Ca2Cu3HgO8,spaceGroup:P4/mmm,id:mp-22601} |
| RD_366784611742_000 | computation | Reference Data From Materials Project: {formula:LiMnB3(HO3)3,spaceGroup:Pbcn,id:mp-779852} |
| RD_366784869951_000 | computation | Reference Data From Materials Project: {formula:NdAgHg2,spaceGroup:Fm-3m,id:mp-864893} |
| RD_366786034047_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-582619} |
| RD_366799861179_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_366801954206_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_366813799368_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P31c,id:mp-31940} |
| RD_366824736307_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:Fd-3m,id:mp-778547} |
| RD_366833701168_000 | computation | Reference Data From Materials Project: {formula:LiV2F7,spaceGroup:C2/c,id:mp-776622} |
| RD_366849961050_000 | computation | Cr 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_366852439264_000 | computation | Reference Data From Materials Project: {formula:Na3MnPCO7,spaceGroup:P2_1,id:mp-771385} |
| RD_366852459087_000 | computation | Reference Data From Materials Project: {formula:LiV2O4,spaceGroup:Imcm,id:mp-776218} |
| RD_366859795520_000 | computation | Reference Data From Materials Project: {formula:KMgF3,spaceGroup:Pm-3m,id:mp-3448} |
| RD_366862774519_000 | computation | Reference Data From Materials Project: {formula:Sm2(Zn2Ge)3,spaceGroup:P-62m,id:mp-11668} |
| RD_366868407020_000 | computation | Reference Data From Materials Project: {formula:CuBr,spaceGroup:Fm-3m,id:mp-570354} |
| RD_366888354591_000 | computation | Reference Data From Materials Project: {formula:Tb2(GePt3)3,spaceGroup:C2/c,id:mp-568456} |
| RD_366904712228_000 | computation | Reference Data From Materials Project: {formula:Zn(CrSe2)2,spaceGroup:Fd-3m,id:mp-4697} |
| RD_366940455329_000 | computation | Reference Data From Materials Project: {formula:Sr2ZnMoO6,spaceGroup:Fm-3m,id:mp-18829} |
| RD_366947112446_000 | computation | Reference Data From Materials Project: {formula:TmTe,spaceGroup:Pm-3m,id:mp-571233} |
| RD_366949257959_000 | computation | Reference Data From Materials Project: {formula:Gd6C3Cl5,spaceGroup:C2/m,id:mp-621024} |
| RD_366973482415_000 | computation | Reference Data From Materials Project: {formula:Li4V5Sb3O16,spaceGroup:P1,id:mp-775960} |
| RD_366984638313_000 | computation | Reference Data From Materials Project: {formula:DyInAg2,spaceGroup:Fm-3m,id:mp-20898} |
| RD_366986107251_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_602023659553_000 and ClusterEnergyAndForces_6atom_Si__TE_602023659553_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_367007732406_000 | computation | Reference Data From Materials Project: {formula:Sr8Al7,spaceGroup:P2_13,id:mp-11224} |
| RD_367022025324_000 | computation | Reference Data From Materials Project: {formula:Li3Cu4F9,spaceGroup:P1,id:mp-754095} |
| RD_367027712225_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_119645644966_000 and ClusterEnergyAndForces_7atom_Si__TE_119645644966_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_367037491806_000 | computation | Reference Data From Materials Project: {formula:AlB2Pb,spaceGroup:F-43m,id:mp-631514} |
| RD_367135140265_000 | computation | Reference Data From Materials Project: {formula:Sr2CaI6,spaceGroup:Cmce,id:mp-768570} |
| RD_367139332755_000 | computation | Reference Data From Materials Project: {formula:SnI4,spaceGroup:Pa3,id:mp-23182} |
| RD_367144362682_000 | computation | Reference Data From Materials Project: {formula:Ag2Mo3SeO12,spaceGroup:P2_1/c,id:mp-566624} |
| RD_367168410519_000 | computation | Reference Data From Materials Project: {formula:Li11Mn12(BO3)12,spaceGroup:P1,id:mp-767849} |
| RD_367177082580_000 | computation | Reference Data From Materials Project: {formula:CIF5,spaceGroup:P1,id:mp-676711} |
| RD_367197673932_000 | computation | Reference Data From Materials Project: {formula:LiC2S2N(O2F3)2,spaceGroup:Pbnb,id:mp-557395} |
| RD_367213174878_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_367214636676_000 | computation | Reference Data From Materials Project: {formula:Li3V2(PO4)3,spaceGroup:R-3,id:mp-850900} |
| RD_367216922326_000 | computation | Reference Data From Materials Project: {formula:TeF4,spaceGroup:P2_12_12_1,id:mp-561664} |
| RD_367228166547_000 | computation | Reference Data From Materials Project: {formula:Ca2TaMnO6,spaceGroup:P2_1/m,id:mp-572324} |
| RD_367243497375_000 | computation | Reference Data From Materials Project: {formula:Ag2HgO2,spaceGroup:P4_32_12,id:mp-29816} |
| RD_367254914828_000 | computation | Reference Data From Materials Project: {formula:TbCsS2,spaceGroup:R-3m,id:mp-9085} |
| RD_367265458636_000 | computation | Reference Data From Materials Project: {formula:KNaReH9,spaceGroup:Pnma,id:mp-707463} |
| RD_367266101184_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P3_221,id:mp-549166} |
| RD_367269619237_000 | computation | Reference Data From Materials Project: {formula:ErBi,spaceGroup:Fm-3m,id:mp-23245} |
| RD_367272318876_000 | computation | S in AFLOW crystal prototype A_oF128_70_4h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_367276807079_000 | computation | Reference Data From Materials Project: {formula:AcMg5,spaceGroup:P-62m,id:mp-864996} |
| RD_367324378133_000 | computation | Reference Data From Materials Project: {formula:K5CeFe2(NO2)12,spaceGroup:Pn3,id:mp-687255} |
| RD_367333070959_000 | computation | Reference Data From Materials Project: {formula:K3RhCl6,spaceGroup:P2_1/c,id:mp-28837} |
| RD_367341079123_000 | computation | Reference Data From Materials Project: {formula:BaLaCl5,spaceGroup:Pnma,id:mp-769049} |
| RD_367357874235_000 | computation | Reference Data From Materials Project: {formula:Na2Hf(HO)6,spaceGroup:R-3,id:mp-643896} |
| RD_367370522747_000 | computation | Reference Data From Materials Project: {formula:NaP(HO2)2,spaceGroup:P-1,id:mp-697367} |
| RD_367376836242_000 | computation | Reference Data From Materials Project: {formula:InBr3,spaceGroup:C2/m,id:mp-570219} |
| RD_367389027831_000 | computation | Reference Data From Materials Project: {formula:H14RhC6NClO4,spaceGroup:P-1,id:mp-561074} |
| RD_367396644487_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_196999079639_000 and ClusterEnergyAndForces_5atom_Si__TE_196999079639_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_367409585186_000 | computation | Reference Data From Materials Project: {formula:YbKP2O7,spaceGroup:P2_1/c,id:mp-18184} |
| RD_367412822225_000 | computation | Reference Data From Materials Project: {formula:MnB4,spaceGroup:Immm,id:mp-1010} |
| RD_367424110444_000 | computation | Reference Data From Materials Project: {formula:Fe3Pt,spaceGroup:Pm-3m,id:mp-1649} |
| RD_367437079728_000 | computation | Reference Data From Materials Project: {formula:BaThO3,spaceGroup:Pm-3m,id:mp-8037} |
| RD_367437446043_000 | computation | Reference Data From Materials Project: {formula:NbSnS2,spaceGroup:P6_3/mmc,id:mp-9586} |
| RD_367457608467_000 | computation | Reference Data From Materials Project: {formula:Li2AlAg,spaceGroup:F-43m,id:mp-31168} |
| RD_367461737664_000 | computation | Te in AFLOW crystal prototype A_hP3_152_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_367465117031_000 | computation | Reference Data From Materials Project: {formula:Li4Cu(PO4)2,spaceGroup:Pc,id:mp-26312} |
| RD_367491473911_000 | computation | Reference Data From Materials Project: {formula:LiMn5P3O13,spaceGroup:P6_3,id:mp-762770} |
| RD_367492046587_000 | computation | Reference Data From Materials Project: {formula:LiV18O44,spaceGroup:Pm,id:mp-775458} |
| RD_367494973056_000 | computation | Reference Data From Materials Project: {formula:TiH2N2OF4,spaceGroup:P2_1/m,id:mp-733577} |
| RD_367496841974_000 | computation | Reference Data From Materials Project: {formula:Cr11Ge19,spaceGroup:P-4n2,id:mp-579963} |
| RD_367509227110_000 | computation | Reference Data From Materials Project: {formula:Li4MnP2O9,spaceGroup:Pbca,id:mp-761604} |
| RD_367524920460_000 | computation | Reference Data From Materials Project: {formula:NaCa4Si8H16O28F,spaceGroup:Pnnm,id:mp-722188} |
| RD_367564009358_000 | computation | Reference Data From Materials Project: {formula:Co2C5SO5,spaceGroup:P2_1/c,id:mp-617011} |
| RD_367564336437_000 | computation | Reference Data From Materials Project: {formula:Li3(NiO2)8,spaceGroup:P-1,id:mp-694965} |
| RD_367578438078_000 | computation | Reference Data From Materials Project: {formula:Mn2PO5,spaceGroup:Pnma,id:mp-770540} |
| RD_367581730851_000 | computation | Reference Data From Materials Project: {formula:Ca3PbN,spaceGroup:Pm-3m,id:mp-21128} |
| RD_367584258290_000 | computation | Reference Data From Materials Project: {formula:YbFe2,spaceGroup:Fd-3m,id:mp-1665} |
| RD_367612946547_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2P2(CO7)2,spaceGroup:Pc,id:mp-770204} |
| RD_367619259504_000 | computation | Reference Data From Materials Project: {formula:CuP2(HO)4,spaceGroup:Pbca,id:mp-24156} |
| RD_367622179475_000 | computation | Reference Data From Materials Project: {formula:K3Sm(AsS4)2,spaceGroup:C2/c,id:mp-560964} |
| RD_367625807253_000 | computation | Reference Data From Materials Project: {formula:LiTiMnF6,spaceGroup:P321,id:mp-556715} |
| RD_367627952207_000 | computation | Reference Data From Materials Project: {formula:KNaSe,spaceGroup:Pmnb,id:mp-28595} |
| RD_367632296313_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_367638590923_000 | computation | Reference Data From Materials Project: {formula:ZnTe,spaceGroup:P6_422,id:mp-9281} |
| RD_367684612864_000 | computation | Reference Data From Materials Project: {formula:MnRh,spaceGroup:Pm-3m,id:mp-417} |
| RD_367689561202_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P-3m1,id:mp-567296} |
| RD_367698045107_000 | computation | Reference Data From Materials Project: {formula:VCu2BiO6,spaceGroup:C2/m,id:mp-565399} |
| RD_367699303266_000 | computation | Reference Data From Materials Project: {formula:La(NiAs)2,spaceGroup:I4/mmm,id:mp-5982} |
| RD_367704421479_000 | computation | Reference Data From Materials Project: {formula:AlCrO4,spaceGroup:Cmmm,id:mp-770002} |
| RD_367732273928_000 | computation | Reference Data From Materials Project: {formula:Cu3SbSe4,spaceGroup:I-42m,id:mp-9814} |
| RD_367733021312_000 | computation | Reference Data From Materials Project: {formula:TbHO2,spaceGroup:Pmmn,id:mp-504474} |
| RD_367747396926_000 | computation | Reference Data From Materials Project: {formula:BaAsPt,spaceGroup:P2_13,id:mp-8458} |
| RD_367756895216_000 | computation | Reference Data From Materials Project: {formula:K2NiH12(C2O7)2,spaceGroup:P2_1/c,id:mp-567119} |
| RD_367758882494_000 | computation | Ca in AFLOW crystal prototype A_tI2_139_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_367766792403_000 | computation | Reference Data From Materials Project: {formula:HfNiSn,spaceGroup:F-43m,id:mp-20523} |
| RD_367766885767_000 | computation | Reference Data From Materials Project: {formula:Ca2MgTl,spaceGroup:Fm-3m,id:mp-861645} |
| RD_367768826772_000 | computation | Reference Data From Materials Project: {formula:ErCrO3,spaceGroup:Pbnm,id:mp-19063} |
| RD_367774547256_000 | computation | Reference Data From Materials Project: {formula:Li4Ti4Mn4NiO18,spaceGroup:Pmcb,id:mp-769448} |
| RD_367791748104_000 | computation | Reference Data From Materials Project: {formula:Gd2Tl,spaceGroup:P6_3/mmc,id:mp-579628} |
| RD_367811848170_000 | computation | Reference Data From Materials Project: {formula:TiZnIr2,spaceGroup:Fm-3m,id:mp-865048} |
| RD_367814160492_000 | computation | Reference Data From Materials Project: {formula:V3Cd,spaceGroup:Pm-3n,id:mp-568564} |
| RD_367847210891_000 | computation | Reference Data From Materials Project: {formula:BTe2As,spaceGroup:Fm-3m,id:mp-631524} |
| RD_367861285171_000 | computation | Reference Data From Materials Project: {formula:CeS2,spaceGroup:Pbnm,id:mp-20594} |
| RD_367879508610_000 | computation | Reference Data From Materials Project: {formula:IrOs2Br,spaceGroup:Fm-3m,id:mp-631480} |
| RD_367913173367_000 | computation | Reference Data From Materials Project: {formula:Nb3(BiS3)2,spaceGroup:P6_3/mcm,id:mp-28868} |
| RD_367920334257_000 | computation | Reference Data From Materials Project: {formula:CeHg3,spaceGroup:P6_3/mmc,id:mp-862668} |
| RD_367927561048_000 | computation | MoSe in AFLOW crystal prototype A15B19_hP68_176_h2i_efh2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_367933477851_000 | computation | Reference Data From Materials Project: {formula:Ba4HfO6,spaceGroup:R-3c,id:mp-756014} |
| RD_367937661164_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Ccmm,id:mp-18951} |
| RD_367949787318_000 | computation | C in AFLOW crystal prototype A_oC16_65_mn. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_367953531559_000 | computation | Reference Data From Materials Project: {formula:Hg4Pt,spaceGroup:Im-3m,id:mp-936} |
| RD_367961835567_000 | computation | Reference Data From Materials Project: {formula:Ba3Mn2O8,spaceGroup:R-3m,id:mp-19188} |
| RD_367963206664_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I432,id:mp-558598} |
| RD_367981416650_000 | computation | Reference Data From Materials Project: {formula:MnPt3,spaceGroup:Pm-3m,id:mp-1180} |
| RD_367982633117_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_053666885967_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_053666885967_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_368003799627_000 | computation | Reference Data From Materials Project: {formula:BeCu,spaceGroup:Pm-3m,id:mp-2323} |
| RD_368026798731_000 | computation | Reference Data From Materials Project: {formula:FeSbO4,spaceGroup:I4_1md,id:mp-765436} |
| RD_368031997361_000 | computation | LiS in AFLOW crystal prototype A2B_oC12_36_2a_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_368057786831_000 | computation | Reference Data From Materials Project: {formula:Li4Cu2Ni3Sb3O16,spaceGroup:Cm,id:mp-781690} |
| RD_368072280959_000 | computation | Reference Data From Materials Project: {formula:LiMnFeO4,spaceGroup:Imcm,id:mp-765828} |
| RD_368109308925_000 | computation | Reference Data From Materials Project: {formula:Er2(WO4)3,spaceGroup:P2_1/c,id:mp-773715} |
| RD_368134897553_000 | computation | Reference Data From Materials Project: {formula:Rb3Sb2Br9,spaceGroup:P-3m1,id:mp-28222} |
| RD_368159192858_000 | computation | Reference Data From Materials Project: {formula:ThPt,spaceGroup:Ccmm,id:mp-12754} |
| RD_368189323804_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(PO4)2,spaceGroup:P-1,id:mp-868467} |
| RD_368214426718_000 | computation | Reference Data From Materials Project: {formula:Hg3ClO,spaceGroup:C2/c,id:mp-558934} |
| RD_368228371652_000 | computation | Reference Data From Materials Project: {formula:LiCo2(PO4)2,spaceGroup:Pc,id:mp-769426} |
| RD_368250987921_000 | computation | Reference Data From Materials Project: {formula:Fe3SnC,spaceGroup:Pm-3m,id:mp-21850} |
| RD_368268968025_000 | computation | Reference Data From Materials Project: {formula:LiSbP2O7,spaceGroup:P-1,id:mp-26745} |
| RD_368269987601_000 | computation | Reference Data From Materials Project: {formula:Li2MnH4(SO5)2,spaceGroup:P-1,id:mp-772273} |
| RD_368275646849_000 | computation | Reference Data From Materials Project: {formula:DyPt2,spaceGroup:Fd-3m,id:mp-916} |
| RD_368321810652_000 | computation | Reference Data From Materials Project: {formula:Ba3NaRu2O9,spaceGroup:P6_3/mmc,id:mp-542123} |
| RD_368329690776_000 | computation | Reference Data From Materials Project: {formula:Al(NiO2)2,spaceGroup:Fd-3m,id:mp-770097} |
| RD_368341985244_000 | computation | Reference Data From Materials Project: {formula:MgUB2O7,spaceGroup:Pcmb,id:mp-557384} |
| RD_368348394901_000 | computation | Reference Data From Materials Project: {formula:Os2O3F7,spaceGroup:P2_1/c,id:mp-557132} |
| RD_368357038046_000 | computation | Reference Data From Materials Project: {formula:SmYO2,spaceGroup:R-3m,id:mp-754502} |
| RD_368373546436_000 | computation | Reference Data From Materials Project: {formula:Li2Co2(SiO3)3,spaceGroup:Pnma,id:mp-763406} |
| RD_368374942270_000 | computation | Reference Data From Materials Project: {formula:Sm3CuSnSe7,spaceGroup:P6_3,id:mp-570594} |
| RD_368390598658_000 | computation | Reference Data From Materials Project: {formula:ScTaRu2,spaceGroup:Fm-3m,id:mp-867897} |
| RD_368394380474_000 | computation | Reference Data From Materials Project: {formula:SbKr3F11,spaceGroup:P-1,id:mp-30013} |
| RD_368409479622_000 | computation | Reference Data From Materials Project: {formula:Li2MgSiO4,spaceGroup:P2_1/c,id:mp-11189} |
| RD_368418884640_000 | computation | Reference Data From Materials Project: {formula:LaCoO3,spaceGroup:P-1,id:mp-561922} |
| RD_368461133381_000 | computation | Reference Data From Materials Project: {formula:BeReB,spaceGroup:F-43m,id:mp-631537} |
| RD_368466453399_000 | computation | Reference Data From Materials Project: {formula:Na5Ca6Nd5Zr16O48,spaceGroup:Pm,id:mp-695571} |
| RD_368467312332_000 | computation | Reference Data From Materials Project: {formula:Th3Pd5,spaceGroup:P-62m,id:mp-30839} |
| RD_368471837537_000 | computation | Reference Data From Materials Project: {formula:SrZrSi2O7,spaceGroup:P2_1/c,id:mp-17468} |
| RD_368472379352_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:P4/ncc,id:mp-18773} |
| RD_368472883553_000 | computation | Reference Data From Materials Project: {formula:LiV(GeO3)2,spaceGroup:P2_1/c,id:mp-566658} |
| RD_368503592223_000 | computation | CaO 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_368505409842_000 | computation | Reference Data From Materials Project: {formula:Mg(P2Rh3)2,spaceGroup:P-6m2,id:mp-10440} |
| RD_368507229261_000 | computation | Reference Data From Materials Project: {formula:DyMgIn,spaceGroup:P-62m,id:mp-20573} |
| RD_368525609928_000 | computation | Reference Data From Materials Project: {formula:Li2CuPO4,spaceGroup:P1,id:mp-778949} |
| RD_368533878168_000 | computation | Reference Data From Materials Project: {formula:Ca(ZnSb)2,spaceGroup:P-3m1,id:mp-7429} |
| RD_368539649916_000 | computation | AlPd in AFLOW crystal prototype AB5_oP24_62_c_5c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_368563016495_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_368578221788_000 | computation | Reference Data From Materials Project: {formula:K3Cu(CN)4,spaceGroup:R3c,id:mp-6610} |
| RD_368590637301_000 | computation | Reference Data From Materials Project: {formula:K2TaCuSe4,spaceGroup:Fddd,id:mp-8972} |
| RD_368618392997_000 | computation | Reference Data From Materials Project: {formula:Li6TiFe3(PO4)6,spaceGroup:P1,id:mp-761955} |
| RD_368647816823_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_368650636942_000 | computation | Reference Data From Materials Project: {formula:NaAl11O17,spaceGroup:Cm,id:mp-676014} |
| RD_368663171141_000 | computation | Reference Data From Materials Project: {formula:BaCe2MnS5,spaceGroup:I4/mcm,id:mp-10502} |
| RD_368676071997_000 | computation | Reference Data From Materials Project: {formula:Co29Ge13O56,spaceGroup:R3,id:mp-764992} |
| RD_368688537303_000 | computation | Reference Data From Materials Project: {formula:TePbO3,spaceGroup:C2/c,id:mp-543039} |
| RD_368691135513_000 | computation | Reference Data From Materials Project: {formula:Rb3SbO3,spaceGroup:P2_13,id:mp-768232} |
| RD_368718551791_000 | computation | Reference Data From Materials Project: {formula:CeMg2Ag,spaceGroup:Fm-3m,id:mp-31175} |
| RD_368732514578_000 | computation | Reference Data From Materials Project: {formula:Tm2NiIr,spaceGroup:Fm-3m,id:mp-865365} |
| RD_368741413490_000 | computation | Reference Data From Materials Project: {formula:CaCu5,spaceGroup:P6/mmm,id:mp-1882} |
| RD_368747765826_000 | computation | Reference Data From Materials Project: {formula:TiBr4,spaceGroup:Pa3,id:mp-569814} |
| RD_368752913641_000 | computation | Reference Data From Materials Project: {formula:Os(OF2)2,spaceGroup:P6_1,id:mp-757594} |
| RD_368759893465_000 | computation | Reference Data From Materials Project: {formula:Cs2U(Cl2O)2,spaceGroup:C2/m,id:mp-541275} |
| RD_368785195120_000 | computation | Reference Data From Materials Project: {formula:BaHClO,spaceGroup:Pmnb,id:mp-24565} |
| RD_368822093821_000 | computation | Reference Data From Materials Project: {formula:Li4Nb3TeO12,spaceGroup:P1,id:mp-755915} |
| RD_368822872122_000 | computation | Reference Data From Materials Project: {formula:Ba3(H6Ir)2,spaceGroup:P-3m1,id:mp-643047} |
| RD_368834491055_000 | computation | Reference Data From Materials Project: {formula:Li2V2F7,spaceGroup:Ibmm,id:mp-765765} |
| RD_368837862559_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556207} |
| RD_368840394495_000 | computation | Reference Data From Materials Project: {formula:Na3Mn5O12,spaceGroup:P2/m,id:mp-853166} |
| RD_368840814320_000 | computation | Reference Data From Materials Project: {formula:BeGeB,spaceGroup:F-43m,id:mp-631541} |
| RD_368854570773_000 | computation | Reference Data From Materials Project: {formula:KNd(SO4)2,spaceGroup:P-1,id:mp-865975} |
| RD_368862428942_000 | computation | Reference Data From Materials Project: {formula:Sc2In,spaceGroup:P6_3/mmc,id:mp-31348} |
| RD_368867121783_000 | computation | Reference Data From Materials Project: {formula:LiCr(SiO3)2,spaceGroup:Pbca,id:mp-761561} |
| RD_368880347492_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3O8,spaceGroup:P6_3mc,id:mp-771620} |
| RD_368889561103_000 | computation | Reference Data From Materials Project: {formula:Sr24Fe16O53,spaceGroup:C2/m,id:mp-765020} |
| RD_368892154963_000 | computation | Reference Data From Materials Project: {formula:MnVNi,spaceGroup:F-43m,id:mp-631555} |
| RD_368913687720_000 | computation | Reference Data From Materials Project: {formula:Na3SiH3O5,spaceGroup:P2_1/c,id:mp-707333} |
| RD_368916189726_000 | computation | Reference Data From Materials Project: {formula:LaSiBO5,spaceGroup:P3_121,id:mp-6267} |
| RD_368931420716_000 | computation | Reference Data From Materials Project: {formula:Cs2TlMoF6,spaceGroup:Fm-3m,id:mp-560710} |
| RD_368943642124_000 | computation | Reference Data From Materials Project: {formula:Nd2SeO2,spaceGroup:P-3m1,id:mp-13971} |
| RD_368944945308_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_368968435641_000 | computation | Reference Data From Materials Project: {formula:PrMnO3,spaceGroup:Pbnm,id:mp-25037} |
| RD_368987793896_000 | computation | Reference Data From Materials Project: {formula:TbVB4,spaceGroup:Pbam,id:mp-867309} |
| RD_369009599961_000 | computation | Reference Data From Materials Project: {formula:EuLiH3,spaceGroup:Pm-3m,id:mp-541365} |
| RD_369016534355_000 | computation | Reference Data From Materials Project: {formula:KCo(CO)4,spaceGroup:P1,id:mp-649632} |
| RD_369023980653_000 | computation | Reference Data From Materials Project: {formula:PuRu3C,spaceGroup:Pm-3m,id:mp-19828} |
| RD_369038772516_000 | computation | Reference Data From Materials Project: {formula:ErAgPb,spaceGroup:P-62m,id:mp-16745} |
| RD_369041341150_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(CoO4)2,spaceGroup:P-1,id:mp-777323} |
| RD_369064869518_000 | computation | Reference Data From Materials Project: {formula:B5W2,spaceGroup:P6_3/mmc,id:mp-570938} |
| RD_369075578891_000 | computation | Reference Data From Materials Project: {formula:YRe2,spaceGroup:P6_3/mmc,id:mp-570923} |
| RD_369080416469_000 | computation | Reference Data From Materials Project: {formula:Zn2PdO4,spaceGroup:Fd-3m,id:mp-22257} |
| RD_369081136046_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:P1,id:mp-850435} |
| RD_369083530675_000 | computation | PdTi 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_369083823251_000 | computation | Reference Data From Materials Project: {formula:LiCrPH2O5,spaceGroup:Pna2_1,id:mp-850156} |
| RD_369087938378_000 | computation | AlMn in AFLOW crystal prototype A6B_oC28_63_efg_c (MnAl6). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_369090207176_000 | computation | Reference Data From Materials Project: {formula:Li2CdSn,spaceGroup:Fm-3m,id:mp-12580} |
| RD_369101205479_000 | computation | Reference Data From Materials Project: {formula:BaLiPrTeO6,spaceGroup:F-43m,id:mp-41219} |
| RD_369103907755_000 | computation | Reference Data From Materials Project: {formula:ErGeAu,spaceGroup:P6_3mc,id:mp-12563} |
| RD_369113987478_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2/c,id:mp-557837} |
| RD_369119003784_000 | computation | Reference Data From Materials Project: {formula:KBiO3,spaceGroup:P1,id:mp-676536} |
| RD_369119018037_000 | computation | Reference Data From Materials Project: {formula:Dy3SiCuS7,spaceGroup:P6_3,id:mp-557998} |
| RD_369123417486_000 | computation | Reference Data From Materials Project: {formula:Li3Mo3(PO4)4,spaceGroup:P2_1/c,id:mp-32062} |
| RD_369159718105_000 | computation | Reference Data From Materials Project: {formula:GdBiPt,spaceGroup:F-43m,id:mp-620271} |
| RD_369173553467_000 | computation | Reference Data From Materials Project: {formula:Li6Ni11(OF12)2,spaceGroup:P1,id:mp-765374} |
| RD_369198400052_000 | computation | Reference Data From Materials Project: {formula:ZnH16C6(N3O5)2,spaceGroup:C2/c,id:mp-698329} |
| RD_369211757330_000 | computation | Reference Data From Materials Project: {formula:Li7Ge2,spaceGroup:Cmmm,id:mp-29630} |
| RD_369240370021_000 | computation | Reference Data From Materials Project: {formula:VSe,spaceGroup:P6_3/mmc,id:mp-569668} |
| RD_369247276578_000 | computation | Reference Data From Materials Project: {formula:Rb2ZnH12(SeO7)2,spaceGroup:P2_1/c,id:mp-24182} |
| RD_369254043188_000 | computation | Reference Data From Materials Project: {formula:Pr11In9Ni4,spaceGroup:Cmmm,id:mp-862840} |
| RD_369263657765_000 | computation | Reference Data From Materials Project: {formula:U,spaceGroup:Im-3m,id:mp-108} |
| RD_369268253838_000 | computation | C in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_369270933130_000 | computation | Reference Data From Materials Project: {formula:Cr3B7IO13,spaceGroup:F-43c,id:mp-566772} |
| RD_369289830529_000 | computation | Reference Data From Materials Project: {formula:Na2MnF5,spaceGroup:P2_1/c,id:mp-555618} |
| RD_369318952101_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:Pnmm,id:mp-776513} |
| RD_369333680290_000 | computation | Reference Data From Materials Project: {formula:Co2(GeS)3,spaceGroup:R-3,id:mp-2956} |
| RD_369354618375_000 | computation | Reference Data From Materials Project: {formula:La2ZnRu,spaceGroup:Fm-3m,id:mp-867847} |
| RD_369360364837_000 | computation | Reference Data From Materials Project: {formula:K3FePCO7,spaceGroup:P2_1/m,id:mp-770044} |
| RD_369360421628_000 | computation | Reference Data From Materials Project: {formula:VSn2,spaceGroup:Fddd,id:mp-20887} |
| RD_369360470967_000 | computation | Reference Data From Materials Project: {formula:La7Mn8O24,spaceGroup:I-4m2,id:mp-698640} |
| RD_369369389338_000 | computation | Reference Data From Materials Project: {formula:Na6Cu2P(CO4)4,spaceGroup:Fd3,id:mp-771150} |
| RD_369411171299_000 | computation | Reference Data From Materials Project: {formula:MoOF4,spaceGroup:P2_1/c,id:mp-504575} |
| RD_369425325310_000 | computation | Reference Data From Materials Project: {formula:Ce(GeRh)2,spaceGroup:I4/mmm,id:mp-5577} |
| RD_369428804309_000 | computation | Reference Data From Materials Project: {formula:LuSiRh,spaceGroup:Pmnb,id:mp-22801} |
| RD_369464942780_000 | computation | Reference Data From Materials Project: {formula:Al(NiO2)2,spaceGroup:Fd-3m,id:mp-770097} |
| RD_369512848105_000 | computation | Reference Data From Materials Project: {formula:Rb3Bi,spaceGroup:Fm-3m,id:mp-23304} |
| RD_369548947897_000 | computation | Reference Data From Materials Project: {formula:KCuPO4,spaceGroup:P2_1,id:mp-505349} |
| RD_369553450351_000 | computation | Reference Data From Materials Project: {formula:MnH9C4NO6,spaceGroup:Pbnm,id:mp-656241} |
| RD_369580568643_000 | computation | Reference Data From Materials Project: {formula:PS2N3(Cl2O)2,spaceGroup:P2_1/c,id:mp-559089} |
| RD_369585992819_000 | computation | Reference Data From Materials Project: {formula:Li8MnFe7(BO3)8,spaceGroup:P1,id:mp-779381} |
| RD_369596426261_000 | computation | Reference Data From Materials Project: {formula:Nb2Co3Si,spaceGroup:P6_3/mmc,id:mp-10366} |
| RD_369603861716_000 | computation | Reference Data From Materials Project: {formula:AlSiRu2,spaceGroup:Fm-3m,id:mp-862778} |
| RD_369607188860_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_369609499919_000 | computation | Reference Data From Materials Project: {formula:SrScBe,spaceGroup:F-43m,id:mp-631468} |
| RD_369618533389_000 | computation | Reference Data From Materials Project: {formula:Dy(BC)2,spaceGroup:P4_2/mmc,id:mp-20814} |
| RD_369618582201_000 | computation | Reference Data From Materials Project: {formula:Zr6Al2CoH10,spaceGroup:P-62c,id:mp-24670} |
| RD_369628237787_000 | computation | Reference Data From Materials Project: {formula:Y(SiCu)2,spaceGroup:I4/mmm,id:mp-3390} |
| RD_369633887416_000 | computation | Reference Data From Materials Project: {formula:ZnSe,spaceGroup:P6_3mc,id:mp-380} |
| RD_369666830783_000 | computation | Reference Data From Materials Project: {formula:Tl2Zn(CN)4,spaceGroup:F-43c,id:mp-652856} |
| RD_369675511238_000 | computation | Reference Data From Materials Project: {formula:Sr2MgH6,spaceGroup:P-3m1,id:mp-644225} |
| RD_369687843314_000 | computation | Reference Data From Materials Project: {formula:TaS2,spaceGroup:P6_3/mmc,id:mp-1984} |
| RD_369710686459_000 | computation | Reference Data From Materials Project: {formula:N2,spaceGroup:Pa3,id:mp-25} |
| RD_369755321113_000 | computation | Reference Data From Materials Project: {formula:LiRhO2,spaceGroup:Fd-3m,id:mp-14476} |
| RD_369761305729_000 | computation | Reference Data From Materials Project: {formula:NiSeO4,spaceGroup:Ccmm,id:mp-18817} |
| RD_369765928387_000 | computation | Reference Data From Materials Project: {formula:TlSb5S8,spaceGroup:Pc,id:mp-3267} |
| RD_369780027924_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4(BO3)4,spaceGroup:P1,id:mp-850446} |
| RD_369804635940_000 | computation | Reference Data From Materials Project: {formula:MgTaRu2,spaceGroup:Fm-3m,id:mp-864903} |
| RD_369832567900_000 | computation | Reference Data From Materials Project: {formula:Ba(AsPd)2,spaceGroup:I4/mmm,id:mp-6962} |
| RD_369842763998_000 | computation | Reference Data From Materials Project: {formula:Ba6Nb14Si4O47,spaceGroup:P6_3cm,id:mp-560469} |
| RD_369843558341_000 | computation | Reference Data From Materials Project: {formula:CeGePd,spaceGroup:Pmcn,id:mp-21647} |
| RD_369857084905_000 | computation | Reference Data From Materials Project: {formula:V2O5,spaceGroup:C2/c,id:mp-542844} |
| RD_369873723917_000 | computation | Reference Data From Materials Project: {formula:LaAlO3,spaceGroup:Pm-3m,id:mp-5304} |
| RD_369878071916_000 | computation | Reference Data From Materials Project: {formula:LuFe2,spaceGroup:Fd-3m,id:mp-2463} |
| RD_369878389302_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6_222,id:mp-559273} |
| RD_369900685646_000 | computation | Reference Data From Materials Project: {formula:Li2CdSn,spaceGroup:Fm-3m,id:mp-12580} |
| RD_369904836235_000 | computation | Reference Data From Materials Project: {formula:K2Cd(CN)4,spaceGroup:Fd-3m,id:mp-20623} |
| RD_369912644528_000 | computation | Reference Data From Materials Project: {formula:Li7(CoO3)2,spaceGroup:C2/c,id:mp-868637} |
| RD_369966572825_000 | computation | Reference Data From Materials Project: {formula:DyGa2,spaceGroup:P6/mmm,id:mp-20064} |
| RD_369967176516_000 | computation | Reference Data From Materials Project: {formula:SrCd11,spaceGroup:I4_1/amd,id:mp-569954} |
| RD_369988677578_000 | computation | Reference Data From Materials Project: {formula:PmSnRh2,spaceGroup:Fm-3m,id:mp-862961} |
| RD_370001759019_000 | computation | Reference Data From Materials Project: {formula:YbGa4Ni,spaceGroup:Ccmm,id:mp-12895} |
| RD_370002019988_000 | computation | Reference Data From Materials Project: {formula:Ni4P2O9,spaceGroup:P2_1/c,id:mp-771899} |
| RD_370007760236_000 | computation | Reference Data From Materials Project: {formula:CuP2PbO7,spaceGroup:P2_1/c,id:mp-21533} |
| RD_370054620490_000 | computation | Reference Data From Materials Project: {formula:ErAgTe2,spaceGroup:P-42_1m,id:mp-12902} |
| RD_370058450469_000 | computation | Reference Data From Materials Project: {formula:CsTi(PS4)2,spaceGroup:Cc,id:mp-645687} |
| RD_370079036899_000 | computation | Reference Data From Materials Project: {formula:Li3Al2VO6,spaceGroup:P2_1/c,id:mp-770362} |
| RD_370095246064_000 | computation | Reference Data From Materials Project: {formula:Li2VP2HO8,spaceGroup:P-1,id:mp-780927} |
| RD_370109971598_000 | computation | Reference Data From Materials Project: {formula:K5SnSb3,spaceGroup:P2_1/c,id:mp-5367} |
| RD_370110943914_000 | computation | Reference Data From Materials Project: {formula:LiPd2Pb,spaceGroup:Fm-3m,id:mp-30763} |
| RD_370116193175_000 | computation | Reference Data From Materials Project: {formula:U2Zn17,spaceGroup:R-3m,id:mp-528} |
| RD_370140571460_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_370157108141_000 | computation | Reference Data From Materials Project: {formula:RbErS2,spaceGroup:R-3m,id:mp-9367} |
| RD_370194009889_000 | computation | Reference Data From Materials Project: {formula:Ca2GeS4,spaceGroup:Pcmn,id:mp-540773} |
| RD_370194686185_000 | computation | Reference Data From Materials Project: {formula:Li7FeO6,spaceGroup:R3,id:mp-763688} |
| RD_370204356694_000 | computation | Reference Data From Materials Project: {formula:ZnCu2GeTe4,spaceGroup:I-42m,id:mp-12854} |
| RD_370205072060_000 | computation | Reference Data From Materials Project: {formula:MgP2(H8O5)2,spaceGroup:P4_2/nmc,id:mp-758660} |
| RD_370223116940_000 | computation | Reference Data From Materials Project: {formula:Ba2GdC2(O2F)3,spaceGroup:Pcan,id:mp-8986} |
| RD_370225456422_000 | computation | Reference Data From Materials Project: {formula:NaCa4(BO3)3,spaceGroup:C2cm,id:mp-554240} |
| RD_370273432447_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Pna2_1,id:mp-762555} |
| RD_370274734148_000 | computation | Reference Data From Materials Project: {formula:KTlO2,spaceGroup:R-3m,id:mp-8175} |
| RD_370299810422_000 | computation | Reference Data From Materials Project: {formula:ErCl3,spaceGroup:P6_3/mmc,id:mp-867891} |
| RD_370324028866_000 | computation | Reference Data From Materials Project: {formula:Hg3SO6,spaceGroup:P3_121,id:mp-560316} |
| RD_370328936367_000 | computation | Reference Data From Materials Project: {formula:Rb3HoO3,spaceGroup:P2_1/c,id:mp-779144} |
| RD_370362310165_000 | computation | Reference Data From Materials Project: {formula:Na2ZrSiO5,spaceGroup:P2_1/c,id:mp-556709} |
| RD_370367240585_000 | computation | Reference Data From Materials Project: {formula:Hg2Pt2O7,spaceGroup:Fd-3m,id:mp-755465} |
| RD_370368799029_000 | computation | Reference Data From Materials Project: {formula:NaFeCSO7,spaceGroup:P2_1,id:mp-770059} |
| RD_370372433449_000 | computation | Reference Data From Materials Project: {formula:VOsCl,spaceGroup:F-43m,id:mp-631436} |
| RD_370405741126_000 | computation | Reference Data From Materials Project: {formula:Rb2TeCl6,spaceGroup:Fm-3m,id:mp-22975} |
| RD_370408011454_000 | computation | Reference Data From Materials Project: {formula:Sm2US5,spaceGroup:Pcmn,id:mp-555276} |
| RD_370461192447_000 | computation | Reference Data From Materials Project: {formula:UGeAu,spaceGroup:P6_3/mmc,id:mp-7180} |
| RD_370470835930_000 | computation | Reference Data From Materials Project: {formula:BiO,spaceGroup:R3m,id:mp-27945} |
| RD_370495900424_000 | computation | Reference Data From Materials Project: {formula:YbHg,spaceGroup:Pm-3m,id:mp-2545} |
| RD_370505786329_000 | computation | Reference Data From Materials Project: {formula:Ni2SbTe,spaceGroup:P-6m2,id:mp-676310} |
| RD_370520161577_000 | computation | Reference Data From Materials Project: {formula:LuAu,spaceGroup:Pm-3m,id:mp-11249} |
| RD_370527793577_000 | computation | Reference Data From Materials Project: {formula:Sm4Br6O,spaceGroup:P6_3mc,id:mp-554768} |
| RD_370538783893_000 | computation | Reference Data From Materials Project: {formula:Li4V2Fe3O10,spaceGroup:P-1,id:mp-762757} |
| RD_370539757582_000 | computation | Reference Data From Materials Project: {formula:Li7V3P8O29,spaceGroup:C2/c,id:mp-764601} |
| RD_370590521860_000 | computation | Reference Data From Materials Project: {formula:Sb6H3CCl13O10,spaceGroup:P2_1/c,id:mp-708066} |
| RD_370600183646_000 | computation | Reference Data From Materials Project: {formula:Cd2GeAs4,spaceGroup:Pnma,id:mp-5712} |
| RD_370637167720_000 | computation | Reference Data From Materials Project: {formula:Fe4O7F,spaceGroup:Cc,id:mp-782646} |
| RD_370640525123_000 | computation | Reference Data From Materials Project: {formula:Be2IrPt,spaceGroup:Fm-3m,id:mp-867280} |
| RD_370653674304_000 | computation | Reference Data From Materials Project: {formula:BaGeF6,spaceGroup:R-3m,id:mp-14006} |
| RD_370662462990_000 | computation | Reference Data From Materials Project: {formula:MgAlPO5,spaceGroup:P2_1/c,id:mp-6596} |
| RD_370685119673_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_370690732828_000 | computation | Reference Data From Materials Project: {formula:K(OsO3)2,spaceGroup:Fd-3m,id:mp-4788} |
| RD_370708075712_000 | computation | Reference Data From Materials Project: {formula:NaHCO2,spaceGroup:C2/c,id:mp-23684} |
| RD_370744774826_000 | computation | Reference Data From Materials Project: {formula:Ni3Sn,spaceGroup:P6_3/mmc,id:mp-20112} |
| RD_370746730415_000 | computation | Reference Data From Materials Project: {formula:CuAu3,spaceGroup:Pm-3m,id:mp-2103} |
| RD_370755540580_000 | computation | Reference Data From Materials Project: {formula:V2O3F,spaceGroup:Ccmm,id:mp-780002} |
| RD_370795480934_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(PO3)5,spaceGroup:P2_1/m,id:mp-705355} |
| RD_370853571370_000 | computation | Reference Data From Materials Project: {formula:KLiMnP3HO10,spaceGroup:P1,id:mp-764313} |
| RD_370856065929_000 | computation | Reference Data From Materials Project: {formula:EuCuSeF,spaceGroup:P4/nmm,id:mp-21356} |
| RD_370861629032_000 | computation | Reference Data From Materials Project: {formula:Sr6(CoO3)5,spaceGroup:R32,id:mp-19235} |
| RD_370888669150_000 | computation | Reference Data From Materials Project: {formula:ZrV2,spaceGroup:Fd-3m,id:mp-258} |
| RD_370893859578_000 | computation | Reference Data From Materials Project: {formula:Cr6PbO18,spaceGroup:C2/m,id:mp-694897} |
| RD_370910874778_000 | computation | Reference Data From Materials Project: {formula:CuPO4F,spaceGroup:P-1,id:mp-25380} |
| RD_370944474453_000 | computation | MoS in AFLOW crystal prototype A2B3_mP10_11_2e_3e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_370980558207_000 | computation | Reference Data From Materials Project: {formula:HCl,spaceGroup:I4/mmm,id:mp-634101} |
| RD_371019181258_000 | computation | Reference Data From Materials Project: {formula:PuPt5,spaceGroup:P6/mmm,id:mp-7751} |
| RD_371022103501_000 | computation | Reference Data From Materials Project: {formula:LiInPd2,spaceGroup:Fm-3m,id:mp-867926} |
| RD_371030480546_000 | computation | Reference Data From Materials Project: {formula:Al2CoRu,spaceGroup:Fm-3m,id:mp-862695} |
| RD_371031375109_000 | computation | Reference Data From Materials Project: {formula:BiTeIO3,spaceGroup:P4/nmm,id:mp-669434} |
| RD_371055949896_000 | computation | Reference Data From Materials Project: {formula:Ni5O6,spaceGroup:C2/m,id:mp-782702} |
| RD_371058092500_000 | computation | Reference Data From Materials Project: {formula:Ni18Bi3AsS16,spaceGroup:I4/mmm,id:mp-556357} |
| RD_371063086070_000 | computation | Reference Data From Materials Project: {formula:Co2O3F,spaceGroup:C2,id:mp-778816} |
| RD_371066709567_000 | computation | Reference Data From Materials Project: {formula:SrGeTeO6,spaceGroup:P312,id:mp-10341} |
| RD_371084088205_000 | computation | Reference Data From Materials Project: {formula:SbI3,spaceGroup:R-3,id:mp-23281} |
| RD_371091453128_000 | computation | Reference Data From Materials Project: {formula:CrP4O11,spaceGroup:P2_1/c,id:mp-775459} |
| RD_371096183487_000 | computation | Reference Data From Materials Project: {formula:Li3Sb2(PO4)3,spaceGroup:P2/c,id:mp-758812} |
| RD_371120435650_000 | computation | Reference Data From Materials Project: {formula:La10S19,spaceGroup:P4_2/n,id:mp-558229} |