An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
Choose from the tab above to sort the models in different ways.
| Reference Data | Data Method | Description |
|---|---|---|
| RD_705255790525_000 | computation | Reference Data From Materials Project: {formula:Li3Mg(NiO2)4,spaceGroup:R-3m,id:mp-771784} |
| RD_705264315981_000 | computation | Reference Data From Materials Project: {formula:Na6P4Pb3S16,spaceGroup:R3m,id:mp-560831} |
| RD_705308640100_000 | computation | Reference Data From Materials Project: {formula:Sc2SO2,spaceGroup:P6_3/mmc,id:mp-7288} |
| RD_705328206541_000 | computation | Reference Data From Materials Project: {formula:Cr2Fe3Ni(PO4)6,spaceGroup:R3,id:mp-776011} |
| RD_705341457598_000 | computation | Reference Data From Materials Project: {formula:LiYSe2,spaceGroup:R-3m,id:mp-15794} |
| RD_705342323624_000 | computation | Reference Data From Materials Project: {formula:NaAlO2,spaceGroup:R-3m,id:mp-7748} |
| RD_705344881014_000 | computation | Reference Data From Materials Project: {formula:CsLiBr2,spaceGroup:P4/nmm,id:mp-23057} |
| RD_705352261830_000 | computation | Reference Data From Materials Project: {formula:VCo2Sn,spaceGroup:Fm-3m,id:mp-21469} |
| RD_705354159634_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_705439833399_000 | computation | Reference Data From Materials Project: {formula:Na2Co2O3,spaceGroup:C2/c,id:mp-781495} |
| RD_705457803812_000 | computation | Reference Data From Materials Project: {formula:Sr(H8O5)2,spaceGroup:P1,id:mp-626282} |
| RD_705476829993_000 | computation | Reference Data From Materials Project: {formula:CeCdAg2,spaceGroup:Fm-3m,id:mp-865552} |
| RD_705498065785_000 | computation | Reference Data From Materials Project: {formula:SbHCSO3F8,spaceGroup:P2_1/c,id:mp-695900} |
| RD_705508204767_000 | computation | Reference Data From Materials Project: {formula:K10Zr3Cd(MoO4)12,spaceGroup:R3,id:mp-699558} |
| RD_705517011871_000 | computation | Reference Data From Materials Project: {formula:La2ZnIr,spaceGroup:Fm-3m,id:mp-867124} |
| RD_705524435599_000 | computation | AsGa 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_705557748874_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:P2_1/c,id:mp-778801} |
| RD_705572006262_000 | computation | Reference Data From Materials Project: {formula:Rb2Te5,spaceGroup:C2/m,id:mp-31002} |
| RD_705580500873_000 | computation | Reference Data From Materials Project: {formula:Tb(SiPt)2,spaceGroup:I4/mmm,id:mp-569737} |
| RD_705592110449_000 | computation | Reference Data From Materials Project: {formula:BaZnBi2,spaceGroup:I4/mmm,id:mp-30427} |
| RD_705599625341_000 | computation | Reference Data From Materials Project: {formula:Li4Cu3WO8,spaceGroup:P-1,id:mp-771990} |
| RD_705602711507_000 | computation | Reference Data From Materials Project: {formula:LiWO2,spaceGroup:R-3m,id:mp-25647} |
| RD_705610463257_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_287413105036_000 and ClusterEnergyAndForces_5atom_Si__TE_287413105036_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_705617435172_000 | computation | Reference Data From Materials Project: {formula:Te,spaceGroup:P3_121,id:mp-19} |
| RD_705620669622_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_684511600380_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_684511600380_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_705621902094_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_705627152325_000 | computation | Reference Data From Materials Project: {formula:Li3V2(PO4)3,spaceGroup:C2/c,id:mp-540455} |
| RD_705639156657_000 | computation | Reference Data From Materials Project: {formula:Lu2CuPt,spaceGroup:Fm-3m,id:mp-865847} |
| RD_705640130542_000 | computation | Reference Data From Materials Project: {formula:Cs2IrF6,spaceGroup:P-3m1,id:mp-572797} |
| RD_705648144124_000 | computation | Reference Data From Materials Project: {formula:H4CSN2,spaceGroup:P2_1ma,id:mp-721896} |
| RD_705649327222_000 | computation | Reference Data From Materials Project: {formula:Ce2Sc3Si4,spaceGroup:Pnam,id:mp-505512} |
| RD_705658172158_000 | computation | Reference Data From Materials Project: {formula:RePO5,spaceGroup:C2/c,id:mp-867296} |
| RD_705685293043_000 | computation | Reference Data From Materials Project: {formula:Li3NbS4,spaceGroup:P-43m,id:mp-755309} |
| RD_705694127805_000 | computation | Reference Data From Materials Project: {formula:ZrZn3,spaceGroup:P6_3/mmc,id:mp-864889} |
| RD_705707627087_000 | computation | Reference Data From Materials Project: {formula:InCu(PSe3)2,spaceGroup:P-31c,id:mp-22449} |
| RD_705707704516_000 | computation | Reference Data From Materials Project: {formula:K2Te3,spaceGroup:Pcmn,id:mp-7289} |
| RD_705711903791_000 | computation | Reference Data From Materials Project: {formula:V2Fe3(SiO4)3,spaceGroup:Ia-3d,id:mp-31774} |
| RD_705713470103_000 | computation | Reference Data From Materials Project: {formula:NaTl,spaceGroup:Fd-3m,id:mp-1564} |
| RD_705713932231_000 | computation | SiTi in AFLOW crystal prototype A2B_tI24_141_h_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_705722679164_000 | computation | Reference Data From Materials Project: {formula:NaMnCrF6,spaceGroup:P321,id:mp-554827} |
| RD_705731573051_000 | computation | Reference Data From Materials Project: {formula:Cs4Sb14S23,spaceGroup:P-1,id:mp-642535} |
| RD_705735279433_000 | computation | Reference Data From Materials Project: {formula:Zr(TiH2)2,spaceGroup:Fd-3m,id:mp-690799} |
| RD_705754815349_000 | computation | Reference Data From Materials Project: {formula:Ge,spaceGroup:R-3,id:mp-128} |
| RD_705766471487_000 | computation | Reference Data From Materials Project: {formula:K2U2O7,spaceGroup:P-1,id:mp-675710} |
| RD_705784413721_000 | computation | Reference Data From Materials Project: {formula:Cs3H5Pt,spaceGroup:P4/mbm,id:mp-643005} |
| RD_705786182688_000 | computation | Reference Data From Materials Project: {formula:BaLaGaO4,spaceGroup:P2_12_12_1,id:mp-541280} |
| RD_705798024870_000 | computation | Reference Data From Materials Project: {formula:KNaSi2O5,spaceGroup:P2_1/c,id:mp-558129} |
| RD_705801934023_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:C2/c,id:mp-34688} |
| RD_705803286747_000 | computation | Reference Data From Materials Project: {formula:Li2U3(PO5)4,spaceGroup:P-1,id:mp-558910} |
| RD_705899283968_000 | computation | Reference Data From Materials Project: {formula:Mn2FeO6,spaceGroup:P-1,id:mp-761368} |
| RD_705913288834_000 | computation | Ne 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_705915292303_000 | computation | ClNa 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_705918018622_000 | computation | Reference Data From Materials Project: {formula:TmNi2,spaceGroup:Fd-3m,id:mp-1576} |
| RD_705924810539_000 | computation | Reference Data From Materials Project: {formula:Cs3Bi,spaceGroup:Fm-3m,id:mp-635413} |
| RD_705939902028_000 | computation | La 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_705945237668_000 | computation | Reference Data From Materials Project: {formula:Li10B14Cl2O25,spaceGroup:F23,id:mp-23122} |
| RD_705950727063_000 | computation | Reference Data From Materials Project: {formula:AlPt3,spaceGroup:P4/mbm,id:mp-607111} |
| RD_705958272867_000 | computation | Reference Data From Materials Project: {formula:TmAl2Ni,spaceGroup:Cmcm,id:mp-16517} |
| RD_705983018319_000 | computation | Reference Data From Materials Project: {formula:BaLaMnRuO6,spaceGroup:Pc,id:mp-690567} |
| RD_705989509547_000 | computation | Reference Data From Materials Project: {formula:Li2FeNiO4,spaceGroup:P2/m,id:mp-773326} |
| RD_705992309490_000 | computation | Reference Data From Materials Project: {formula:LaNi2B2C,spaceGroup:I4/mmm,id:mp-568083} |
| RD_705993012462_000 | computation | Reference Data From Materials Project: {formula:Ba3SmRu2O9,spaceGroup:P6_3/mmc,id:mp-6077} |
| RD_705994459989_000 | computation | Reference Data From Materials Project: {formula:V3Zn7H3SO19,spaceGroup:P6_3mc,id:mp-763657} |
| RD_706013529014_000 | computation | Reference Data From Materials Project: {formula:TiIr3,spaceGroup:Pm-3m,id:mp-1089} |
| RD_706024072132_000 | computation | Reference Data From Materials Project: {formula:Ca(MgSb)2,spaceGroup:P-3m1,id:mp-9565} |
| RD_706043317673_000 | computation | Reference Data From Materials Project: {formula:Fe(HO)2,spaceGroup:P-3m1,id:mp-626680} |
| RD_706136027414_000 | computation | Reference Data From Materials Project: {formula:BaLaFe2Cu2O11,spaceGroup:Pmm2,id:mp-705604} |
| RD_706149079173_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Nb5O16,spaceGroup:Cm,id:mp-770800} |
| RD_706164358387_000 | computation | Reference Data From Materials Project: {formula:SnMo3,spaceGroup:Pm-3n,id:mp-30788} |
| RD_706164569087_000 | computation | Reference Data From Materials Project: {formula:Na12B26O45,spaceGroup:P1,id:mp-640740} |
| RD_706167092605_000 | computation | Reference Data From Materials Project: {formula:ZrBe2,spaceGroup:P6/mmm,id:mp-1252} |
| RD_706182118122_000 | computation | Reference Data From Materials Project: {formula:In4GeS4,spaceGroup:Pa3,id:mp-556528} |
| RD_706192628141_000 | computation | Reference Data From Materials Project: {formula:CaCuAsHO5,spaceGroup:P2_12_12_1,id:mp-510729} |
| RD_706203929415_000 | computation | Reference Data From Materials Project: {formula:K4V5CdClO15,spaceGroup:P4,id:mp-566827} |
| RD_706209921136_000 | computation | Reference Data From Materials Project: {formula:Nd4MgIr,spaceGroup:F-43m,id:mp-567342} |
| RD_706214501511_000 | computation | Reference Data From Materials Project: {formula:CaAl2(SiO4)2,spaceGroup:P-1,id:mp-6532} |
| RD_706222044335_000 | computation | Reference Data From Materials Project: {formula:Li4VCr3O8,spaceGroup:P-1,id:mp-768048} |
| RD_706228861363_000 | computation | Reference Data From Materials Project: {formula:Mg2PHO5,spaceGroup:Pmcn,id:mp-23740} |
| RD_706230299257_000 | computation | Reference Data From Materials Project: {formula:LiNiP2O7,spaceGroup:Pc,id:mp-767948} |
| RD_706239801835_000 | computation | Reference Data From Materials Project: {formula:CaTiFe(PO4)3,spaceGroup:R3c,id:mp-39160} |
| RD_706243964039_000 | computation | Reference Data From Materials Project: {formula:SiH8(NF3)2,spaceGroup:P6_3mc,id:mp-759722} |
| RD_706253201502_000 | computation | Reference Data From Materials Project: {formula:As4(Pb3S5)3,spaceGroup:R3m,id:mp-27594} |
| RD_706263371888_000 | computation | Reference Data From Materials Project: {formula:Fe5C2,spaceGroup:C2/c,id:mp-2794} |
| RD_706280740168_000 | computation | Reference Data From Materials Project: {formula:Er2In,spaceGroup:P6_3/mmc,id:mp-877} |
| RD_706322134364_000 | computation | Reference Data From Materials Project: {formula:Mn3(OF2)2,spaceGroup:P1,id:mp-849950} |
| RD_706327399808_000 | computation | AgO in AFLOW crystal prototype A2B_cP6_224_b_a (Cuprite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_706372187395_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:C2,id:mp-853273} |
| RD_706378073496_000 | computation | Reference Data From Materials Project: {formula:Ni(PO3)4,spaceGroup:C2/c,id:mp-695808} |
| RD_706404380132_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)4,spaceGroup:C2/m,id:mp-763394} |
| RD_706412938049_000 | computation | Reference Data From Materials Project: {formula:Gd2Ni7,spaceGroup:R-3m,id:mp-669713} |
| RD_706421624429_000 | computation | Reference Data From Materials Project: {formula:SrLaCl5,spaceGroup:P2_1/c,id:mp-772089} |
| RD_706437096082_000 | computation | Reference Data From Materials Project: {formula:SiSe2,spaceGroup:I4/mcm,id:mp-22142} |
| RD_706441992034_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_706457076853_000 | computation | Reference Data From Materials Project: {formula:K2Hg3(GeS4)2,spaceGroup:C2,id:mp-11131} |
| RD_706471635132_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)2,spaceGroup:Pc,id:mp-850112} |
| RD_706480113663_000 | computation | Reference Data From Materials Project: {formula:Tb(Zn10Fe)2,spaceGroup:Fd-3m,id:mp-12817} |
| RD_706484709861_000 | computation | Reference Data From Materials Project: {formula:BrN(OF2)2,spaceGroup:Pnma,id:mp-555071} |
| RD_706486248872_000 | computation | Reference Data From Materials Project: {formula:Li2FeP2O7,spaceGroup:P-1,id:mp-761460} |
| RD_706488421980_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_228476489068_000 and ClusterEnergyAndForces_6atom_Si__TE_228476489068_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_706492823614_000 | computation | Reference Data From Materials Project: {formula:Al4C3,spaceGroup:P1,id:mp-743752} |
| RD_706496281397_000 | computation | Reference Data From Materials Project: {formula:LiMnOF2,spaceGroup:Pc,id:mp-763885} |
| RD_706499031398_000 | computation | Reference Data From Materials Project: {formula:Ge3Cl8,spaceGroup:F-43c,id:mp-29688} |
| RD_706499585492_000 | computation | Reference Data From Materials Project: {formula:Pu2HgBi,spaceGroup:Fm-3m,id:mp-861744} |
| RD_706524462180_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pmma,id:mp-600061} |
| RD_706547732118_000 | computation | Reference Data From Materials Project: {formula:Na4Ni3O7,spaceGroup:R-3,id:mp-765670} |
| RD_706561883069_000 | computation | Reference Data From Materials Project: {formula:Mg(Mo3Se4)2,spaceGroup:P-1,id:mp-675833} |
| RD_706562774502_000 | computation | Reference Data From Materials Project: {formula:AsIF12,spaceGroup:Pa3,id:mp-555340} |
| RD_706585107409_000 | computation | Reference Data From Materials Project: {formula:Be3Cd4Si3SO12,spaceGroup:P-43n,id:mp-17493} |
| RD_706591637592_000 | computation | Reference Data From Materials Project: {formula:SiH12N2(O2F3)2,spaceGroup:C2/c,id:mp-743965} |
| RD_706610300910_000 | computation | Reference Data From Materials Project: {formula:Pr(Sb3Os)4,spaceGroup:Im3,id:mp-4251} |
| RD_706633487571_000 | computation | Reference Data From Materials Project: {formula:Th3N4,spaceGroup:R-3m,id:mp-467} |
| RD_706633663764_000 | computation | Reference Data From Materials Project: {formula:Sr(HO)2,spaceGroup:Pnam,id:mp-625191} |
| RD_706635535098_000 | computation | Reference Data From Materials Project: {formula:Se5SO3F,spaceGroup:P2_12_12_1,id:mp-650178} |
| RD_706640177391_000 | computation | Reference Data From Materials Project: {formula:TiCu,spaceGroup:P4/nmm,id:mp-2078} |
| RD_706652203820_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:P1,id:mp-850264} |
| RD_706663189625_000 | computation | Reference Data From Materials Project: {formula:B5(H2N)2,spaceGroup:C2/c,id:mp-29306} |
| RD_706663514388_000 | computation | Reference Data From Materials Project: {formula:HfOs,spaceGroup:Pm-3m,id:mp-11452} |
| RD_706672447467_000 | computation | Reference Data From Materials Project: {formula:LiZrAu2,spaceGroup:Fm-3m,id:mp-865924} |
| RD_706679021060_000 | computation | Reference Data From Materials Project: {formula:Ne,spaceGroup:Fm-3m,id:mp-111} |
| RD_706679494121_000 | computation | Reference Data From Materials Project: {formula:Fe2CoO4,spaceGroup:Imma,id:mp-34501} |
| RD_706696395965_000 | computation | Reference Data From Materials Project: {formula:Ce(Ni2B)6,spaceGroup:Cmc2_1,id:mp-21695} |
| RD_706697314790_000 | computation | Reference Data From Materials Project: {formula:YInAg2,spaceGroup:Fm-3m,id:mp-569823} |
| RD_706705108781_000 | computation | Reference Data From Materials Project: {formula:PrMg2Cu9,spaceGroup:P6_3/mmc,id:mp-13220} |
| RD_706723611021_000 | computation | Reference Data From Materials Project: {formula:Sn2N2O,spaceGroup:P1,id:mp-773830} |
| RD_706743829486_000 | computation | Reference Data From Materials Project: {formula:Tb4MgIr,spaceGroup:F-43m,id:mp-567351} |
| RD_706767116832_000 | computation | Reference Data From Materials Project: {formula:CsFeH24(SeO10)2,spaceGroup:Pa3,id:mp-745125} |
| RD_706780018630_000 | computation | Reference Data From Materials Project: {formula:Y5Ge4,spaceGroup:Pnam,id:mp-13360} |
| RD_706787828911_000 | computation | Reference Data From Materials Project: {formula:HfSnPd,spaceGroup:F-43m,id:mp-11869} |
| RD_706800371676_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(SiO3)2,spaceGroup:Pm2_1n,id:mp-762315} |
| RD_706835590031_000 | computation | BeO in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_706836716792_000 | computation | Reference Data From Materials Project: {formula:Na5Li3(TiS4)2,spaceGroup:C2/c,id:mp-554395} |
| RD_706842738337_000 | computation | Reference Data From Materials Project: {formula:SmZn12,spaceGroup:I4/mmm,id:mp-30870} |
| RD_706845724435_000 | computation | Reference Data From Materials Project: {formula:LiTi4Mn(PO4)6,spaceGroup:R-3,id:mp-704600} |
| RD_706853756071_000 | computation | Reference Data From Materials Project: {formula:K3Ga2(PO4)3,spaceGroup:P2_1nb,id:mp-6805} |
| RD_706868397926_000 | computation | Reference Data From Materials Project: {formula:Te2Ir,spaceGroup:Pmcn,id:mp-569388} |
| RD_706890887310_000 | computation | Reference Data From Materials Project: {formula:C20Cl3,spaceGroup:C2/c,id:mp-646122} |
| RD_706908270457_000 | computation | Reference Data From Materials Project: {formula:Zr5Al4,spaceGroup:P6_3/mcm,id:mp-570774} |
| RD_706918992814_000 | computation | Reference Data From Materials Project: {formula:PH8N4Cl,spaceGroup:Pbcn,id:mp-781992} |
| RD_706924716300_000 | computation | Reference Data From Materials Project: {formula:Tm2SO2,spaceGroup:P-3m1,id:mp-3556} |
| RD_706927578581_000 | computation | Reference Data From Materials Project: {formula:La21Fe8Sb7C12,spaceGroup:Fm-3m,id:mp-582023} |
| RD_706938232144_000 | computation | Reference Data From Materials Project: {formula:LiV(SO4)3,spaceGroup:P1,id:mp-772428} |
| RD_706945782362_000 | computation | Reference Data From Materials Project: {formula:Sr10Al6O19,spaceGroup:C2/c,id:mp-680432} |
| RD_706966756700_000 | computation | Reference Data From Materials Project: {formula:Ba2PdF6,spaceGroup:Ccme,id:mp-29794} |
| RD_706969745090_000 | computation | Reference Data From Materials Project: {formula:VCr2O6,spaceGroup:Pbcn,id:mp-773509} |
| RD_706973394278_000 | computation | Reference Data From Materials Project: {formula:GdAsO4,spaceGroup:P2_1/c,id:mp-754079} |
| RD_706976728754_000 | computation | Reference Data From Materials Project: {formula:Eu(MnGe)2,spaceGroup:I4/mmm,id:mp-672298} |
| RD_707008842197_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2NiO6,spaceGroup:C2/m,id:mp-771720} |
| RD_707009693570_000 | computation | MgY in AFLOW crystal prototype A24B5_cI58_217_2g_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_707010469359_000 | computation | Reference Data From Materials Project: {formula:PaAu3,spaceGroup:Fm-3m,id:mp-865858} |
| RD_707013493181_000 | computation | Reference Data From Materials Project: {formula:CoCu(PO4)2,spaceGroup:P2_1/m,id:mp-761614} |
| RD_707034495215_000 | computation | Reference Data From Materials Project: {formula:VSn(PO4)2,spaceGroup:P2_1/m,id:mp-766913} |
| RD_707038623361_000 | computation | Reference Data From Materials Project: {formula:Nd(ClO4)3,spaceGroup:P6_3/m,id:mp-31067} |
| RD_707043291868_000 | computation | Reference Data From Materials Project: {formula:Fe10O9F11,spaceGroup:P1,id:mp-850133} |
| RD_707057953811_000 | computation | Reference Data From Materials Project: {formula:Li4Mn(Ni2O5)2,spaceGroup:P-1,id:mp-762612} |
| RD_707070528601_000 | computation | Reference Data From Materials Project: {formula:P2Rh,spaceGroup:P2_1/c,id:mp-15953} |
| RD_707079974373_000 | computation | Reference Data From Materials Project: {formula:Tm,spaceGroup:Fm-3m,id:mp-10660} |
| RD_707094052473_000 | computation | Reference Data From Materials Project: {formula:Fe7P12WO48,spaceGroup:P1,id:mp-770783} |
| RD_707130299721_000 | computation | Reference Data From Materials Project: {formula:ZrBr2,spaceGroup:R-3,id:mp-28495} |
| RD_707151113126_000 | computation | Reference Data From Materials Project: {formula:SiRh,spaceGroup:P2_13,id:mp-1483} |
| RD_707240825996_000 | computation | Reference Data From Materials Project: {formula:TmB2,spaceGroup:P6/mmm,id:mp-800} |
| RD_707259652294_000 | computation | Reference Data From Materials Project: {formula:Ca5(AlSb3)2,spaceGroup:Pmcb,id:mp-8439} |
| RD_707271721208_000 | computation | Reference Data From Materials Project: {formula:Ce2SO2,spaceGroup:P-3m1,id:mp-3972} |
| RD_707283835765_000 | computation | Reference Data From Materials Project: {formula:La3AgSnS7,spaceGroup:P6_3,id:mp-542888} |
| RD_707290515441_000 | computation | Reference Data From Materials Project: {formula:KIn9Co2,spaceGroup:P6/mmm,id:mp-571263} |
| RD_707290958650_000 | computation | Reference Data From Materials Project: {formula:LiErGe,spaceGroup:P-62m,id:mp-13474} |
| RD_707303735568_000 | computation | Reference Data From Materials Project: {formula:Pt(PbO2)2,spaceGroup:Pmcb,id:mp-29332} |
| RD_707314081545_000 | computation | Reference Data From Materials Project: {formula:Ca2Ti6N2O11,spaceGroup:Cm,id:mp-776452} |
| RD_707350813275_000 | computation | Reference Data From Materials Project: {formula:AlICl6,spaceGroup:P2_1,id:mp-27935} |
| RD_707351207325_000 | computation | Reference Data From Materials Project: {formula:ZnCu2O3,spaceGroup:Pmmn,id:mp-754010} |
| RD_707360185097_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_707384858376_000 | computation | Reference Data From Materials Project: {formula:PWO4F,spaceGroup:P-1,id:mp-25651} |
| RD_707400640915_000 | computation | Reference Data From Materials Project: {formula:KAl2P2H8O12F,spaceGroup:Pba2,id:mp-698033} |
| RD_707446615110_000 | computation | Reference Data From Materials Project: {formula:Li24Mn7Cr5O36,spaceGroup:P1,id:mp-770366} |
| RD_707458660527_000 | computation | CaSi in AFLOW crystal prototype AB2_hP3_164_a_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_707462495637_000 | computation | Reference Data From Materials Project: {formula:Li3VP2HO8,spaceGroup:P-1,id:mp-779236} |
| RD_707467370966_000 | computation | Reference Data From Materials Project: {formula:UP3,spaceGroup:P6_3/mmc,id:mp-865428} |
| RD_707510644235_000 | computation | Reference Data From Materials Project: {formula:LaF3,spaceGroup:P6_3cm,id:mp-334} |
| RD_707520527004_000 | computation | Reference Data From Materials Project: {formula:Hf,spaceGroup:P6_3/mmc,id:mp-103} |
| RD_707521903200_000 | computation | Reference Data From Materials Project: {formula:Y3SiCuSe7,spaceGroup:P6_3,id:mp-568638} |
| RD_707528395237_000 | computation | Reference Data From Materials Project: {formula:LiMn16O32,spaceGroup:Cm,id:mp-705574} |
| RD_707533596184_000 | computation | Reference Data From Materials Project: {formula:SrAlSiH,spaceGroup:P3m1,id:mp-570485} |
| RD_707542029354_000 | computation | Reference Data From Materials Project: {formula:PaPbAu2,spaceGroup:Fm-3m,id:mp-862813} |
| RD_707544481056_000 | computation | Reference Data From Materials Project: {formula:Ti4Tl2O9,spaceGroup:C2/m,id:mp-540598} |
| RD_707548303541_000 | computation | Reference Data From Materials Project: {formula:Ba2CuClO2,spaceGroup:R-3m,id:mp-551456} |
| RD_707556718388_000 | computation | Reference Data From Materials Project: {formula:ZnH12C2(N3Cl2)2,spaceGroup:P-1,id:mp-707960} |
| RD_707558203486_000 | computation | Reference Data From Materials Project: {formula:Cs3Cu2I5,spaceGroup:Pnma,id:mp-23481} |
| RD_707564091522_000 | computation | Reference Data From Materials Project: {formula:Pr7CoI12,spaceGroup:R-3,id:mp-569261} |
| RD_707566732403_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_764172543195_000 and ClusterEnergyAndForces_6atom_Si__TE_764172543195_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_707628467206_000 | computation | Reference Data From Materials Project: {formula:Dy2Cu2O5,spaceGroup:P2_1nb,id:mp-771325} |
| RD_707646295527_000 | computation | Reference Data From Materials Project: {formula:FeCuO2,spaceGroup:R-3m,id:mp-510281} |
| RD_707651367417_000 | computation | Reference Data From Materials Project: {formula:In6Ge2PtO9,spaceGroup:Fm-3m,id:mp-22186} |
| RD_707665198172_000 | computation | Reference Data From Materials Project: {formula:YbThRh2,spaceGroup:Fm-3m,id:mp-865217} |
| RD_707707289334_000 | computation | Reference Data From Materials Project: {formula:DySI,spaceGroup:Pmmn,id:mp-28929} |
| RD_707740494564_000 | computation | Reference Data From Materials Project: {formula:Ba2LiVP2O9,spaceGroup:Cc,id:mp-763824} |
| RD_707744952750_000 | computation | Reference Data From Materials Project: {formula:Li4NCl,spaceGroup:R-3m,id:mp-29149} |
| RD_707746623219_000 | computation | Reference Data From Materials Project: {formula:BPPbO5,spaceGroup:P3_121,id:mp-21266} |
| RD_707751723995_000 | computation | Reference Data From Materials Project: {formula:HoInRh,spaceGroup:P-62m,id:mp-11104} |
| RD_707753835681_000 | computation | Reference Data From Materials Project: {formula:CuS,spaceGroup:P6_3/mmc,id:mp-558139} |
| RD_707760090484_000 | computation | Reference Data From Materials Project: {formula:Te2Ir,spaceGroup:C2/m,id:mp-1551} |
| RD_707767992028_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2O7,spaceGroup:Cmce,id:mp-770745} |
| RD_707786814088_000 | computation | Reference Data From Materials Project: {formula:La4Sb3,spaceGroup:I-43d,id:mp-1223} |
| RD_707796919818_000 | computation | Reference Data From Materials Project: {formula:PmLi2Al,spaceGroup:Fm-3m,id:mp-862929} |
| RD_707800521749_000 | computation | Reference Data From Materials Project: {formula:Cr(PO3)4,spaceGroup:C2/c,id:mp-31734} |
| RD_707803461395_000 | computation | Reference Data From Materials Project: {formula:Na6P4W,spaceGroup:P6_3mc,id:mp-9007} |
| RD_707818455978_000 | computation | Reference Data From Materials Project: {formula:Ti11O18,spaceGroup:P1,id:mp-760747} |
| RD_707834482991_000 | computation | OTi in AFLOW crystal prototype A2B_tI12_141_e_a (Anatase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_707843825572_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3TeO8,spaceGroup:R-3m,id:mp-764098} |
| RD_707869530764_000 | computation | Reference Data From Materials Project: {formula:Ba6Mg7H26,spaceGroup:Immm,id:mp-697671} |
| RD_707872415756_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_980277178798_000 and ClusterEnergyAndForces_6atom_Si__TE_980277178798_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_707873277569_000 | computation | Reference Data From Materials Project: {formula:Yb2FeS4,spaceGroup:C2/m,id:mp-676013} |
| RD_707890189169_000 | computation | Reference Data From Materials Project: {formula:Er3TaO7,spaceGroup:C222_1,id:mp-755898} |
| RD_707894212246_000 | computation | Reference Data From Materials Project: {formula:Sr,spaceGroup:Fm-3m,id:mp-76} |
| RD_707911513733_000 | computation | Reference Data From Materials Project: {formula:NaLiCO3,spaceGroup:P-6m2,id:mp-648988} |
| RD_707950135517_000 | computation | Reference Data From Materials Project: {formula:Mn4Al11,spaceGroup:P-1,id:mp-2856} |
| RD_707963691887_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_468011290052_000 and ClusterEnergyAndForces_4atom_Si__TE_468011290052_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_707975480402_000 | computation | Reference Data From Materials Project: {formula:Fe(Bi5O8)5,spaceGroup:P23,id:mp-765035} |
| RD_707982214988_000 | computation | Fe 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_707993338211_000 | computation | Reference Data From Materials Project: {formula:PbBrCl,spaceGroup:Pmnb,id:mp-22997} |
| RD_708028466155_000 | computation | Reference Data From Materials Project: {formula:CdAs2HF13,spaceGroup:P2_1/c,id:mp-24302} |
| RD_708032101027_000 | computation | Reference Data From Materials Project: {formula:ScInPd2,spaceGroup:Fm-3m,id:mp-31339} |
| RD_708036342925_000 | computation | Reference Data From Materials Project: {formula:Li17V16O32,spaceGroup:Cm,id:mp-761629} |
| RD_708059081053_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-765251} |
| RD_708069695540_000 | computation | Reference Data From Materials Project: {formula:Gd(Al10Cr)2,spaceGroup:Fd-3m,id:mp-643271} |
| RD_708090625566_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_873880479890_000 and ClusterEnergyAndForces_4atom_Si__TE_873880479890_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_708106751536_000 | computation | Reference Data From Materials Project: {formula:LaS,spaceGroup:Ccme,id:mp-557579} |
| RD_708125975458_000 | computation | Reference Data From Materials Project: {formula:RbFe(MoO4)2,spaceGroup:P-3,id:mp-645665} |
| RD_708142696792_000 | computation | Reference Data From Materials Project: {formula:TiRu,spaceGroup:Pm-3m,id:mp-592} |
| RD_708148674020_000 | computation | Reference Data From Materials Project: {formula:Al7Te10,spaceGroup:R32,id:mp-14506} |
| RD_708148892496_000 | computation | Reference Data From Materials Project: {formula:LiFe4(PO4)3,spaceGroup:I-42d,id:mp-762543} |
| RD_708165523021_000 | computation | Reference Data From Materials Project: {formula:Na3MgC2ClO6,spaceGroup:Fd3,id:mp-23653} |
| RD_708179829727_000 | computation | Reference Data From Materials Project: {formula:Na7(WO3)9,spaceGroup:P1,id:mp-763805} |
| RD_708181183242_000 | computation | Reference Data From Materials Project: {formula:SrC2(SN)2,spaceGroup:C2/c,id:mp-10927} |
| RD_708194765509_000 | computation | Reference Data From Materials Project: {formula:LaAlSi2,spaceGroup:P-3m1,id:mp-5330} |
| RD_708199352926_000 | computation | Reference Data From Materials Project: {formula:ScSbPd,spaceGroup:F-43m,id:mp-569779} |
| RD_708201755787_000 | computation | Reference Data From Materials Project: {formula:Ta2Cd2O7,spaceGroup:Fd-3m,id:mp-5548} |
| RD_708212499012_000 | computation | Reference Data From Materials Project: {formula:BaLaBr5,spaceGroup:Pnma,id:mp-770392} |
| RD_708214290915_000 | computation | Reference Data From Materials Project: {formula:TaFeO4,spaceGroup:P2/c,id:mp-769889} |
| RD_708220817900_000 | computation | Reference Data From Materials Project: {formula:CeBiPd,spaceGroup:F-43m,id:mp-604453} |
| RD_708226145514_000 | computation | Reference Data From Materials Project: {formula:Li4MnV3(P2O7)4,spaceGroup:P1,id:mp-774389} |
| RD_708251909381_000 | computation | Reference Data From Materials Project: {formula:Li2CuPO4,spaceGroup:P1,id:mp-779539} |
| RD_708252126756_000 | computation | Reference Data From Materials Project: {formula:LiBiO3,spaceGroup:Pccn,id:mp-29077} |
| RD_708255156273_000 | computation | Reference Data From Materials Project: {formula:AlInSe3,spaceGroup:P6_1,id:mp-862787} |
| RD_708256392851_000 | computation | Reference Data From Materials Project: {formula:Rb3Pr3(PS4)4,spaceGroup:P-1,id:mp-555448} |
| RD_708261964815_000 | computation | Reference Data From Materials Project: {formula:Mg41Al67,spaceGroup:Pm-3m,id:mp-568106} |
| RD_708277884499_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:C2/c,id:mp-764920} |
| RD_708284727645_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:Pc,id:mp-774185} |
| RD_708308662810_000 | computation | Reference Data From Materials Project: {formula:LiSn10(PO4)7,spaceGroup:R3c,id:mp-765193} |
| RD_708320167096_000 | computation | Reference Data From Materials Project: {formula:SiBr4,spaceGroup:P2_1/c,id:mp-574086} |
| RD_708322228242_000 | computation | Reference Data From Materials Project: {formula:VO2,spaceGroup:I4_1/a,id:mp-634430} |
| RD_708331820388_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3NiO8,spaceGroup:C2/m,id:mp-770046} |
| RD_708334388087_000 | computation | Reference Data From Materials Project: {formula:ZrSiPd,spaceGroup:F-43m,id:mp-961661} |
| RD_708339322550_000 | computation | Reference Data From Materials Project: {formula:K2Cr4Co(HO4)4,spaceGroup:P-1,id:mp-601806} |
| RD_708368610936_000 | computation | Reference Data From Materials Project: {formula:SrIn2Ir,spaceGroup:Cmcm,id:mp-20497} |
| RD_708370056102_000 | computation | Reference Data From Materials Project: {formula:Pm2GePd,spaceGroup:Fm-3m,id:mp-863685} |
| RD_708372378709_000 | computation | Reference Data From Materials Project: {formula:Ba2Na7Ti16Bi7O48,spaceGroup:P1,id:mp-720079} |
| RD_708378937085_000 | computation | Reference Data From Materials Project: {formula:NdPb8F19,spaceGroup:Cm,id:mp-675152} |
| RD_708409284573_000 | computation | Reference Data From Materials Project: {formula:Sm(Al2Cu)4,spaceGroup:I4/mmm,id:mp-16498} |
| RD_708420247136_000 | computation | Reference Data From Materials Project: {formula:La10(Si2O9)3,spaceGroup:Pc,id:mp-531302} |
| RD_708432235770_000 | computation | Reference Data From Materials Project: {formula:V4OF11,spaceGroup:P1,id:mp-766617} |
| RD_708445654457_000 | computation | Reference Data From Materials Project: {formula:Cr2F5,spaceGroup:C2/c,id:mp-558380} |
| RD_708454698593_000 | computation | Reference Data From Materials Project: {formula:Lu3InN,spaceGroup:Pm-3m,id:mp-11733} |
| RD_708457699882_000 | computation | Reference Data From Materials Project: {formula:Fe3RhN,spaceGroup:Pm-3m,id:mp-580234} |
| RD_708468741957_000 | computation | Reference Data From Materials Project: {formula:Ca2NiWO6,spaceGroup:P2_1/c,id:mp-19114} |
| RD_708496595965_000 | computation | Reference Data From Materials Project: {formula:SmZn2Ag,spaceGroup:Fm-3m,id:mp-867140} |
| RD_708502708783_000 | computation | Au 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_708504812945_000 | computation | Reference Data From Materials Project: {formula:CaAl2O4,spaceGroup:P2_1/m,id:mp-558636} |
| RD_708505273198_000 | computation | Reference Data From Materials Project: {formula:Li3V(PO4)2,spaceGroup:Pbc2_1,id:mp-773542} |
| RD_708510341725_000 | computation | Reference Data From Materials Project: {formula:Re2H6PbC(NO5)2,spaceGroup:P2_1/c,id:mp-720266} |
| RD_708535007567_000 | computation | Reference Data From Materials Project: {formula:Ca(NO3)2,spaceGroup:Pa3,id:mp-3142} |
| RD_708543679498_000 | computation | Reference Data From Materials Project: {formula:LuAl2,spaceGroup:Fd-3m,id:mp-1234} |
| RD_708558350739_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cm,id:mp-557881} |
| RD_708586778513_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2(CoO4)2,spaceGroup:C2/m,id:mp-763114} |
| RD_708592226509_000 | computation | Reference Data From Materials Project: {formula:TbTlPd,spaceGroup:P-62m,id:mp-30837} |
| RD_708592650615_000 | computation | Reference Data From Materials Project: {formula:SrNb4O6,spaceGroup:P4/mmm,id:mp-617266} |
| RD_708597252404_000 | computation | Reference Data From Materials Project: {formula:ScP,spaceGroup:Pm-3m,id:mp-16728} |
| RD_708624651503_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3SbO8,spaceGroup:R-3m,id:mp-775540} |
| RD_708626435981_000 | computation | Reference Data From Materials Project: {formula:Ba2CaWO6,spaceGroup:C2/m,id:mp-19098} |
| RD_708642779643_000 | computation | Reference Data From Materials Project: {formula:BaSrI4,spaceGroup:C2/c,id:mp-754199} |
| RD_708651411636_000 | computation | Reference Data From Materials Project: {formula:LiMn2PO5,spaceGroup:P2_1cn,id:mp-777069} |
| RD_708684800255_000 | computation | Reference Data From Materials Project: {formula:Ba17Al3O7,spaceGroup:P4_2/ncm,id:mp-679951} |
| RD_708692093741_000 | computation | Reference Data From Materials Project: {formula:Li4Nb3V5O16,spaceGroup:Cm,id:mp-772554} |
| RD_708729882407_000 | computation | Reference Data From Materials Project: {formula:LiNi(WO4)2,spaceGroup:P1,id:mp-25603} |
| RD_708735822140_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_708772924748_000 | computation | Reference Data From Materials Project: {formula:Li2CoSiO4,spaceGroup:Pc2_1n,id:mp-764641} |
| RD_708777986884_000 | computation | Reference Data From Materials Project: {formula:LiTiPO5,spaceGroup:P-1,id:mp-559441} |
| RD_708779223342_000 | computation | Reference Data From Materials Project: {formula:YCo,spaceGroup:Cmcm,id:mp-8053} |
| RD_708826514627_000 | computation | Reference Data From Materials Project: {formula:LaSi2Ru,spaceGroup:P2_1/m,id:mp-28795} |
| RD_708845084614_000 | computation | Reference Data From Materials Project: {formula:Er(BiO2)3,spaceGroup:R-3,id:mp-754989} |
| RD_708846234319_000 | computation | Reference Data From Materials Project: {formula:Sr3(GaO3)2,spaceGroup:Pa3,id:mp-4446} |
| RD_708880001273_000 | computation | Reference Data From Materials Project: {formula:MoP,spaceGroup:P-6m2,id:mp-219} |
| RD_708880237226_000 | computation | Reference Data From Materials Project: {formula:Pr2AlCo2,spaceGroup:C2/c,id:mp-11928} |
| RD_708888483369_000 | computation | Reference Data From Materials Project: {formula:Rb2V(PO4)2,spaceGroup:Pmcn,id:mp-652776} |
| RD_708903390064_000 | computation | Reference Data From Materials Project: {formula:Tb3SiCuSe7,spaceGroup:P6_3,id:mp-568779} |
| RD_708940262003_000 | computation | Reference Data From Materials Project: {formula:Li6Fe2B4SO16,spaceGroup:Fd3,id:mp-770526} |
| RD_708949686947_000 | computation | Fe in AFLOW crystal prototype A_tP28_136_f2ij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_708962106843_000 | computation | Reference Data From Materials Project: {formula:La(SiCu)2,spaceGroup:I4/mmm,id:mp-3995} |
| RD_708964031059_000 | computation | Reference Data From Materials Project: {formula:LaMg2Ni,spaceGroup:Cmcm,id:mp-11200} |
| RD_708969046178_000 | computation | Reference Data From Materials Project: {formula:CrSi2,spaceGroup:P6_222,id:mp-1222} |
| RD_708987458836_000 | computation | Reference Data From Materials Project: {formula:Sm3CuGeS7,spaceGroup:P6_3,id:mp-555978} |
| RD_709008669360_000 | computation | Reference Data From Materials Project: {formula:Li3Tl,spaceGroup:Fm-3m,id:mp-7396} |
| RD_709023529765_000 | computation | Reference Data From Materials Project: {formula:FeH2SO5,spaceGroup:C2/c,id:mp-643564} |
| RD_709063650900_000 | computation | Reference Data From Materials Project: {formula:YbPaPt2,spaceGroup:Fm-3m,id:mp-865841} |
| RD_709066391467_000 | computation | Reference Data From Materials Project: {formula:CoTe,spaceGroup:P6_3/mmc,id:mp-788} |
| RD_709073720278_000 | computation | Reference Data From Materials Project: {formula:Fe2NiO4,spaceGroup:Cm,id:mp-705752} |
| RD_709082988833_000 | computation | Reference Data From Materials Project: {formula:Tl2MoCl6,spaceGroup:Fm-3m,id:mp-29562} |
| RD_709086123529_000 | computation | Reference Data From Materials Project: {formula:CaZr4O9,spaceGroup:C2/c,id:mp-554190} |
| RD_709086674341_000 | computation | Reference Data From Materials Project: {formula:CO,spaceGroup:P2_13,id:mp-11875} |
| RD_709098860364_000 | computation | Reference Data From Materials Project: {formula:Mn(FeO2)2,spaceGroup:Fd-3m,id:mp-18750} |
| RD_709133522917_000 | computation | Reference Data From Materials Project: {formula:Co(PO3)4,spaceGroup:C2/c,id:mp-585256} |
| RD_709165935686_000 | computation | Reference Data From Materials Project: {formula:CuH20S2(NO7)2,spaceGroup:P2_1/c,id:mp-722963} |
| RD_709196910506_000 | computation | Reference Data From Materials Project: {formula:Na6V2As(CO4)4,spaceGroup:Fd3,id:mp-850910} |
| RD_709222303558_000 | computation | Reference Data From Materials Project: {formula:NiS,spaceGroup:R3m,id:mp-1547} |
| RD_709239906765_000 | computation | Reference Data From Materials Project: {formula:CsMnO4,spaceGroup:Pmcn,id:mp-18994} |
| RD_709248681905_000 | computation | Reference Data From Materials Project: {formula:TiSiOs2,spaceGroup:Fm-3m,id:mp-865680} |
| RD_709257388224_000 | computation | Reference Data From Materials Project: {formula:CaTa2O6,spaceGroup:Pm3,id:mp-554038} |
| RD_709262101077_000 | computation | Reference Data From Materials Project: {formula:MoC,spaceGroup:Fm-3m,id:mp-2746} |
| RD_709275555197_000 | computation | Reference Data From Materials Project: {formula:TmCrO3,spaceGroup:Pbnm,id:mp-777503} |
| RD_709297581206_000 | computation | Reference Data From Materials Project: {formula:Bi2(BO3)3,spaceGroup:P6_3/m,id:mp-755446} |
| RD_709302354799_000 | computation | Reference Data From Materials Project: {formula:SrBiIO2,spaceGroup:Cmcm,id:mp-552547} |
| RD_709345956032_000 | computation | Reference Data From Materials Project: {formula:Na(CoO2)8,spaceGroup:P-1,id:mp-690313} |
| RD_709372075220_000 | computation | Reference Data From Materials Project: {formula:Ti2MnFe,spaceGroup:Fm-3m,id:mp-861983} |
| RD_709392391317_000 | computation | Reference Data From Materials Project: {formula:CrHg3(PbO4)2,spaceGroup:P2_1/c,id:mp-566661} |
| RD_709406213847_000 | computation | SZn in AFLOW crystal prototype AB_hP32_186_3a5b_3a5b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_709410515995_000 | computation | Mo in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_709435624336_000 | computation | Reference Data From Materials Project: {formula:Sr3PbO,spaceGroup:Pm-3m,id:mp-19944} |
| RD_709440541558_000 | computation | Reference Data From Materials Project: {formula:GdZr3F15,spaceGroup:P-1,id:mp-530695} |
| RD_709471364521_000 | computation | NU in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_709490155627_000 | computation | Reference Data From Materials Project: {formula:As(S2F3)2,spaceGroup:P2_1/c,id:mp-27578} |
| RD_709507697592_000 | computation | OTi in AFLOW crystal prototype A2B_tI12_141_e_a (Anatase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_709516109907_000 | computation | Reference Data From Materials Project: {formula:Li3Mo2P3O14,spaceGroup:P2_1/c,id:mp-699602} |
| RD_709522087608_000 | computation | Reference Data From Materials Project: {formula:Li4NbFe5O12,spaceGroup:C2/m,id:mp-772594} |
| RD_709527008712_000 | computation | Reference Data From Materials Project: {formula:K2UF6,spaceGroup:P-62m,id:mp-4731} |
| RD_709532361941_000 | computation | Reference Data From Materials Project: {formula:LiGaAg2,spaceGroup:Fm-3m,id:mp-865963} |
| RD_709544313255_000 | computation | Reference Data From Materials Project: {formula:Pr3W(ClO2)3,spaceGroup:P6_3/m,id:mp-566060} |
| RD_709552458578_000 | computation | Reference Data From Materials Project: {formula:BaEr2CuO5,spaceGroup:Pmcn,id:mp-505808} |
| RD_709565005222_000 | computation | Reference Data From Materials Project: {formula:SbSeI,spaceGroup:Pmnb,id:mp-22996} |
| RD_709570945232_000 | computation | Reference Data From Materials Project: {formula:TaCr2,spaceGroup:P6_3/mmc,id:mp-570963} |
| RD_709577874767_000 | computation | Reference Data From Materials Project: {formula:SmSn3,spaceGroup:Pm-3m,id:mp-2484} |
| RD_709583973167_000 | computation | Reference Data From Materials Project: {formula:Rb2Cr2O7,spaceGroup:P2_1/c,id:mp-616734} |
| RD_709584072467_000 | computation | CuN in AFLOW crystal prototype AB6_oP28_62_c_6c (Copper (II) Azide [Cu(N3)2]). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_709592086007_000 | computation | Reference Data From Materials Project: {formula:HfTaRe2,spaceGroup:Fm-3m,id:mp-865025} |
| RD_709623491272_000 | computation | Reference Data From Materials Project: {formula:TmCdAu2,spaceGroup:Fm-3m,id:mp-865887} |
| RD_709634180026_000 | computation | Reference Data From Materials Project: {formula:LiYS2,spaceGroup:I4_1/amd,id:mp-33363} |
| RD_709635056752_000 | computation | Reference Data From Materials Project: {formula:Nd5Ge3,spaceGroup:P6_3/mcm,id:mp-1464} |
| RD_709635236830_000 | computation | Reference Data From Materials Project: {formula:BaZn13,spaceGroup:Fm-3c,id:mp-672225} |
| RD_709640080976_000 | computation | Reference Data From Materials Project: {formula:Li11V6O5F19,spaceGroup:P1,id:mp-779345} |
| RD_709652326605_000 | computation | Reference Data From Materials Project: {formula:CsK2Sc(PO4)2,spaceGroup:P-3m1,id:mp-8564} |
| RD_709720566235_000 | computation | Reference Data From Materials Project: {formula:TmGeRu,spaceGroup:Pmnb,id:mp-20888} |
| RD_709728885857_000 | computation | Reference Data From Materials Project: {formula:K6Al32O51,spaceGroup:Cm,id:mp-863387} |
| RD_709741703409_000 | computation | Reference Data From Materials Project: {formula:CS5N5O3F,spaceGroup:P-1,id:mp-558959} |
| RD_709743999148_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571037} |
| RD_709745600644_000 | computation | Reference Data From Materials Project: {formula:Sr3CdPtO6,spaceGroup:R-3c,id:mp-10392} |
| RD_709752252989_000 | computation | Reference Data From Materials Project: {formula:Yb2Sn,spaceGroup:P6_3/mmc,id:mp-570050} |
| RD_709759278156_000 | computation | Reference Data From Materials Project: {formula:Ca3Mn2(Si2O7)2,spaceGroup:C2/c,id:mp-565228} |
| RD_709772100471_000 | computation | PdTi in AFLOW crystal prototype A3B_hP16_194_gh_ac (Ni3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_709790280737_000 | computation | Reference Data From Materials Project: {formula:V6O7F5,spaceGroup:Cm,id:mp-779962} |
| RD_709821079721_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_899605034337_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_899605034337_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_709829875270_000 | computation | Reference Data From Materials Project: {formula:Sr20Fe9Co(MoO6)10,spaceGroup:P-1,id:mp-745210} |
| RD_709836496037_000 | computation | Reference Data From Materials Project: {formula:RbCaSb,spaceGroup:P4/nmm,id:mp-9846} |
| RD_709885985357_000 | computation | Reference Data From Materials Project: {formula:Fe3(OF2)2,spaceGroup:P1,id:mp-763816} |
| RD_709893257833_000 | computation | Reference Data From Materials Project: {formula:Ba2YF7,spaceGroup:P2_1/c,id:mp-777744} |
| RD_709903998757_000 | computation | Reference Data From Materials Project: {formula:TmBi,spaceGroup:Fm-3m,id:mp-23234} |
| RD_709904067770_000 | computation | Reference Data From Materials Project: {formula:NaClO3,spaceGroup:P2_13,id:mp-608156} |
| RD_709946336023_000 | computation | Reference Data From Materials Project: {formula:Rb3P3(HO3)4,spaceGroup:P-1,id:mp-734561} |
| RD_709953000874_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P6_1,id:mp-761593} |
| RD_710015319597_000 | computation | Reference Data From Materials Project: {formula:Sr2ErReO6,spaceGroup:Fm-3m,id:mp-13939} |
| RD_710037295292_000 | computation | Reference Data From Materials Project: {formula:CrH14N4Cl3O,spaceGroup:P2_1/m,id:mp-744472} |
| RD_710062022206_000 | computation | Reference Data From Materials Project: {formula:Sm3Bi5O12,spaceGroup:P1,id:mp-757507} |
| RD_710067612381_000 | computation | OSi in AFLOW crystal prototype A2B_tI48_120_ehi_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_710079562485_000 | computation | Reference Data From Materials Project: {formula:MoCl2,spaceGroup:Cmce,id:mp-620029} |
| RD_710089329997_000 | computation | Reference Data From Materials Project: {formula:LiGaO2,spaceGroup:P2_1nb,id:mp-5854} |
| RD_710100960132_000 | computation | NiTi in AFLOW crystal prototype AB2_cF96_227_e_cf (NiTi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_710108044649_000 | computation | Reference Data From Materials Project: {formula:Ba(WO3)6,spaceGroup:P6mm,id:mp-765995} |
| RD_710108910146_000 | computation | Reference Data From Materials Project: {formula:PuCdRh2,spaceGroup:Fm-3m,id:mp-862738} |
| RD_710119188922_000 | computation | Reference Data From Materials Project: {formula:Na5Bi2As(CO4)4,spaceGroup:C2/c,id:mp-768253} |
| RD_710130143904_000 | computation | Reference Data From Materials Project: {formula:Tm2Pd2Pb,spaceGroup:P4/mbm,id:mp-581968} |
| RD_710140589879_000 | computation | Reference Data From Materials Project: {formula:TaRu3C,spaceGroup:Pm-3m,id:mp-22087} |
| RD_710147864049_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_389649522206_000 and ClusterEnergyAndForces_5atom_Si__TE_389649522206_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_710163027913_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764880} |
| RD_710172792060_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_710188283972_000 | computation | Reference Data From Materials Project: {formula:Al2BiSe4,spaceGroup:P4/nnc,id:mp-571623} |
| RD_710199332627_000 | computation | Reference Data From Materials Project: {formula:ZnO,spaceGroup:P6_3mc,id:mp-2133} |
| RD_710200300933_000 | computation | Reference Data From Materials Project: {formula:Zn2GeS4,spaceGroup:I-42m,id:mp-675748} |
| RD_710200923468_000 | computation | Reference Data From Materials Project: {formula:InNi2,spaceGroup:P6_3/mmc,id:mp-21092} |
| RD_710219250108_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3,spaceGroup:P1,id:mp-759711} |
| RD_710246879216_000 | computation | Reference Data From Materials Project: {formula:YbB2,spaceGroup:P6/mmm,id:mp-10145} |
| RD_710281027619_000 | computation | Reference Data From Materials Project: {formula:Al2NiRu,spaceGroup:Fm-3m,id:mp-867775} |
| RD_710290805196_000 | computation | Reference Data From Materials Project: {formula:Cs2IrF6,spaceGroup:P-3m1,id:mp-572797} |
| RD_710291747228_000 | computation | Reference Data From Materials Project: {formula:InH7N2OF4,spaceGroup:P2_12_12_1,id:mp-706283} |
| RD_710297757709_000 | computation | Reference Data From Materials Project: {formula:FeSiW,spaceGroup:F-43m,id:mp-961653} |
| RD_710333476314_000 | computation | Reference Data From Materials Project: {formula:La4Mn5Co(PbO9)2,spaceGroup:P1,id:mp-743770} |
| RD_710342338424_000 | computation | Reference Data From Materials Project: {formula:Li4Ni3Sn(PO4)4,spaceGroup:Pm,id:mp-765811} |
| RD_710351284602_000 | computation | Reference Data From Materials Project: {formula:Rb2Cr2Cd(H2O5)2,spaceGroup:P-1,id:mp-566668} |
| RD_710378543958_000 | computation | Reference Data From Materials Project: {formula:Ce3Al,spaceGroup:P6_3/mmc,id:mp-21393} |
| RD_710388585459_000 | computation | Reference Data From Materials Project: {formula:Li3P3(WO6)2,spaceGroup:P2_1/c,id:mp-776637} |
| RD_710405347955_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(AsO4)3,spaceGroup:P2_1/c,id:mp-556256} |
| RD_710415015112_000 | computation | Reference Data From Materials Project: {formula:DyPb3,spaceGroup:Pm-3m,id:mp-20176} |
| RD_710415080731_000 | computation | Reference Data From Materials Project: {formula:YbAl2,spaceGroup:Fd-3m,id:mp-969} |
| RD_710417859114_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:Ccmm,id:mp-763006} |
| RD_710419690449_000 | computation | Reference Data From Materials Project: {formula:Sr2FeBrO3,spaceGroup:P4/nmm,id:mp-566641} |
| RD_710429847126_000 | computation | Reference Data From Materials Project: {formula:LiCeO2,spaceGroup:P2_1/c,id:mp-8412} |
| RD_710437818253_000 | computation | Reference Data From Materials Project: {formula:BaLiLaTeO6,spaceGroup:F-43m,id:mp-40189} |
| RD_710446012006_000 | computation | Reference Data From Materials Project: {formula:LaAl12O19,spaceGroup:Cc,id:mp-765688} |
| RD_710467732358_000 | computation | Reference Data From Materials Project: {formula:Cs2MgP4(HO2)8,spaceGroup:P-1,id:mp-866620} |
| RD_710481456414_000 | computation | Reference Data From Materials Project: {formula:NaFe3Si3O10,spaceGroup:P-1,id:mp-566066} |
| RD_710491328224_000 | computation | Reference Data From Materials Project: {formula:Li11(RuO3)8,spaceGroup:P1,id:mp-757395} |
| RD_710500060489_000 | computation | Reference Data From Materials Project: {formula:K2PuCl5,spaceGroup:Pcmn,id:mp-29334} |
| RD_710503486918_000 | computation | Reference Data From Materials Project: {formula:Sr(H8O5)2,spaceGroup:P1,id:mp-626337} |
| RD_710503597886_000 | computation | Reference Data From Materials Project: {formula:Ba6Sr11I34,spaceGroup:P-1,id:mp-772883} |
| RD_710538985996_000 | computation | SZn in AFLOW crystal prototype AB_mC48_8_12a_12a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_710549615580_000 | computation | Reference Data From Materials Project: {formula:InAg(WO4)2,spaceGroup:P2/c,id:mp-614383} |
| RD_710579409482_000 | computation | Reference Data From Materials Project: {formula:NbPO5,spaceGroup:Pmcn,id:mp-5803} |
| RD_710585266093_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P6_3mc,id:mp-569994} |
| RD_710599764204_000 | computation | Reference Data From Materials Project: {formula:Th2Ge,spaceGroup:I4/mcm,id:mp-16370} |
| RD_710603412958_000 | computation | Reference Data From Materials Project: {formula:K2AgAs,spaceGroup:Cmcm,id:mp-7642} |
| RD_710604458255_000 | computation | Reference Data From Materials Project: {formula:Re2CuCl,spaceGroup:Fm-3m,id:mp-631418} |
| RD_710610987247_000 | computation | Reference Data From Materials Project: {formula:SrLaTl(AsO4)2,spaceGroup:P3_2,id:mp-685195} |
| RD_710614612841_000 | computation | Reference Data From Materials Project: {formula:Al2CuO4,spaceGroup:R3m,id:mp-531283} |
| RD_710627938662_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P1,id:mp-763049} |
| RD_710631953849_000 | computation | Reference Data From Materials Project: {formula:CsAsF6,spaceGroup:R-3,id:mp-9820} |
| RD_710657994257_000 | computation | Reference Data From Materials Project: {formula:Li2CO3,spaceGroup:C2/c,id:mp-3054} |
| RD_710668326979_000 | computation | FeH in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_710677895892_000 | computation | Reference Data From Materials Project: {formula:Pb5(IF4)2,spaceGroup:R3m,id:mp-540938} |
| RD_710679570745_000 | computation | Reference Data From Materials Project: {formula:EuNbO4,spaceGroup:C2/c,id:mp-12646} |
| RD_710689620178_000 | computation | OTi in AFLOW crystal prototype A3B2_hR10_167_e_c (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_710690360699_000 | computation | Reference Data From Materials Project: {formula:Yb(SiPd)2,spaceGroup:I4/mmm,id:mp-4633} |
| RD_710699337031_000 | computation | Reference Data From Materials Project: {formula:Gd3Al5O12,spaceGroup:Ia-3d,id:mp-14133} |
| RD_710700260027_000 | computation | Reference Data From Materials Project: {formula:Ho2ZnOs,spaceGroup:Fm-3m,id:mp-861598} |
| RD_710705058270_000 | computation | Reference Data From Materials Project: {formula:K5YCo2(NO2)12,spaceGroup:Pn3,id:mp-687247} |
| RD_710707154285_000 | computation | Reference Data From Materials Project: {formula:Ce2Dy2O7,spaceGroup:P-4m2,id:mp-755380} |
| RD_710712536712_000 | computation | Reference Data From Materials Project: {formula:Li2NbCo3O8,spaceGroup:P6_3mc,id:mp-761806} |
| RD_710714311273_000 | computation | Reference Data From Materials Project: {formula:BaZn,spaceGroup:Pm-3m,id:mp-902} |
| RD_710721040623_000 | computation | Reference Data From Materials Project: {formula:Ga4GeS4,spaceGroup:Pa3,id:mp-531297} |
| RD_710725679314_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:R-3c,id:mp-773411} |
| RD_710731454510_000 | computation | Reference Data From Materials Project: {formula:Sm4Cl6O,spaceGroup:P6_3mc,id:mp-28544} |
| RD_710732948419_000 | computation | Reference Data From Materials Project: {formula:Ba2NbInO6,spaceGroup:Fm-3m,id:mp-20620} |
| RD_710748776353_000 | computation | Reference Data From Materials Project: {formula:UPdSe3,spaceGroup:Pbnm,id:mp-21103} |
| RD_710749482147_000 | computation | Reference Data From Materials Project: {formula:Ba2DyCu3O7,spaceGroup:Pmmm,id:mp-622105} |
| RD_710751041845_000 | computation | Reference Data From Materials Project: {formula:SiRu,spaceGroup:Pm-3m,id:mp-381} |
| RD_710761746622_000 | computation | Reference Data From Materials Project: {formula:LiBePt2,spaceGroup:Fm-3m,id:mp-862316} |
| RD_710791198416_000 | computation | Reference Data From Materials Project: {formula:Th7Rh3,spaceGroup:P6_3mc,id:mp-1107} |
| RD_710795663969_000 | computation | Reference Data From Materials Project: {formula:Li3Ti6Co3O16,spaceGroup:P2_1,id:mp-773984} |
| RD_710796202270_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(PO4)2,spaceGroup:P2_1,id:mp-540059} |
| RD_710803858526_000 | computation | Reference Data From Materials Project: {formula:ZrSiCuAs,spaceGroup:P4/nmm,id:mp-9929} |
| RD_710812027333_000 | computation | Reference Data From Materials Project: {formula:TaSi2,spaceGroup:P6_422,id:mp-11192} |
| RD_710812636687_000 | computation | Reference Data From Materials Project: {formula:Si4Rh3,spaceGroup:Pmcn,id:mp-540791} |
| RD_710828671791_000 | computation | Reference Data From Materials Project: {formula:Gd3(AlNi3)2,spaceGroup:Im-3m,id:mp-580327} |
| RD_710844759466_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571567} |
| RD_710859572466_000 | computation | Reference Data From Materials Project: {formula:Cs2TeOF4,spaceGroup:Ccmm,id:mp-561647} |
| RD_710876416173_000 | computation | Reference Data From Materials Project: {formula:K3TmSi2O7,spaceGroup:P6_3/mcm,id:mp-16598} |
| RD_710876639692_000 | computation | Reference Data From Materials Project: {formula:Er2Mn2O7,spaceGroup:Fd-3m,id:mp-19256} |
| RD_710884888642_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:Cmcm,id:mp-781761} |
| RD_710895323439_000 | computation | Reference Data From Materials Project: {formula:DyCo2,spaceGroup:Fd-3m,id:mp-2628} |
| RD_710934575203_000 | computation | Reference Data From Materials Project: {formula:La4Co3O10,spaceGroup:I4/mmm,id:mp-19196} |
| RD_710943713991_000 | computation | Reference Data From Materials Project: {formula:Li6Br3N,spaceGroup:Fm-3m,id:mp-27508} |
| RD_710947981892_000 | computation | Reference Data From Materials Project: {formula:Ni3B7BrO13,spaceGroup:Pbc2_1,id:mp-567288} |
| RD_710952243448_000 | computation | Reference Data From Materials Project: {formula:Sc2CuIr,spaceGroup:Fm-3m,id:mp-867794} |
| RD_710963812499_000 | computation | Reference Data From Materials Project: {formula:In2O3,spaceGroup:Pmnb,id:mp-644741} |
| RD_710966891034_000 | computation | Reference Data From Materials Project: {formula:Ca2NiWO6,spaceGroup:Pnnm,id:mp-567021} |
| RD_710973034407_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:P2_12_12_1,id:mp-767367} |
| RD_710976796383_000 | computation | Reference Data From Materials Project: {formula:La2P4O13,spaceGroup:P2_1/c,id:mp-780003} |
| RD_710983766107_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_171163969287_000 and ClusterEnergyAndForces_4atom_Si__TE_171163969287_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_711019969756_000 | computation | Reference Data From Materials Project: {formula:YInAu,spaceGroup:P-62m,id:mp-621176} |
| RD_711020502248_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-761428} |
| RD_711022959913_000 | computation | Reference Data From Materials Project: {formula:Si2H2O3,spaceGroup:R-3,id:mp-24431} |
| RD_711028822080_000 | computation | Reference Data From Materials Project: {formula:Li10Cr3P6(O4F)6,spaceGroup:P3,id:mp-765393} |
| RD_711028979415_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_711035153341_000 | computation | Reference Data From Materials Project: {formula:SrGa4,spaceGroup:I4/mmm,id:mp-1827} |
| RD_711045477580_000 | computation | Reference Data From Materials Project: {formula:GdPt3,spaceGroup:Pm-3m,id:mp-20272} |
| RD_711090404415_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Pc,id:mp-775228} |
| RD_711126604030_000 | computation | Reference Data From Materials Project: {formula:Na2LiMn(PO3)5,spaceGroup:P2_1/m,id:mp-765014} |
| RD_711144864999_000 | computation | Reference Data From Materials Project: {formula:Li4Co2Ni3O10,spaceGroup:P2/m,id:mp-780678} |
| RD_711153911221_000 | computation | Reference Data From Materials Project: {formula:ThIr2,spaceGroup:Fd-3m,id:mp-1187} |
| RD_711159527814_000 | computation | Reference Data From Materials Project: {formula:He,spaceGroup:Fm-3m,id:mp-614456} |
| RD_711173514992_000 | computation | Reference Data From Materials Project: {formula:Yb2Ge6Pd,spaceGroup:Cmce,id:mp-10789} |
| RD_711186092665_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P3_121,id:mp-7000} |
| RD_711205169851_000 | computation | Reference Data From Materials Project: {formula:SrFe3(PO4)3,spaceGroup:Ibmm,id:mp-566127} |
| RD_711267587832_000 | computation | Reference Data From Materials Project: {formula:InPt3,spaceGroup:Pm-3m,id:mp-20516} |
| RD_711272051559_000 | computation | Reference Data From Materials Project: {formula:CsAuN12,spaceGroup:C2/c,id:mp-568861} |
| RD_711298537505_000 | computation | Reference Data From Materials Project: {formula:NaLiSO4,spaceGroup:P31c,id:mp-6783} |
| RD_711299260205_000 | computation | Reference Data From Materials Project: {formula:Cu3AsS4,spaceGroup:P-43m,id:mp-20545} |
| RD_711300693543_000 | computation | Reference Data From Materials Project: {formula:SmMg2,spaceGroup:Fd-3m,id:mp-529} |
| RD_711308901655_000 | computation | Reference Data From Materials Project: {formula:Na3SiSe4,spaceGroup:P2_1/c,id:mp-28303} |
| RD_711396527743_000 | computation | Reference Data From Materials Project: {formula:Sr2CaI6,spaceGroup:P321,id:mp-756238} |
| RD_711410361830_000 | computation | Reference Data From Materials Project: {formula:Na2Li4Ni2C4SO16,spaceGroup:Fddd,id:mp-765655} |
| RD_711420310460_000 | computation | Reference Data From Materials Project: {formula:Mn(PO3)4,spaceGroup:P2_1,id:mp-32028} |
| RD_711431564278_000 | computation | Reference Data From Materials Project: {formula:YbClO,spaceGroup:R-3m,id:mp-546292} |
| RD_711471478480_000 | computation | Reference Data From Materials Project: {formula:TmCdPt2,spaceGroup:Fm-3m,id:mp-865202} |
| RD_711484832481_000 | computation | Reference Data From Materials Project: {formula:KBa3Ca4V7Cu3O28,spaceGroup:P6_3mc,id:mp-567061} |
| RD_711488850578_000 | computation | Reference Data From Materials Project: {formula:Li8Mn3Fe5(BO3)8,spaceGroup:P1,id:mp-779373} |
| RD_711507981028_000 | computation | Reference Data From Materials Project: {formula:Fe3Re,spaceGroup:P6_3/mmc,id:mp-865212} |
| RD_711509324240_000 | computation | Reference Data From Materials Project: {formula:CaLaAg2,spaceGroup:Fm-3m,id:mp-862795} |
| RD_711517174646_000 | computation | Reference Data From Materials Project: {formula:HfZnIr2,spaceGroup:Fm-3m,id:mp-864798} |
| RD_711528088271_000 | computation | Reference Data From Materials Project: {formula:V9NiO15,spaceGroup:P-1,id:mp-694864} |
| RD_711546859665_000 | computation | Reference Data From Materials Project: {formula:BaZn2(BO3)2,spaceGroup:P2_12_12_1,id:mp-557974} |
| RD_711547379931_000 | computation | Reference Data From Materials Project: {formula:K3Ba2Pr2(BiO5)3,spaceGroup:R-3m,id:mp-686204} |
| RD_711555193390_000 | computation | Reference Data From Materials Project: {formula:CsSO3F,spaceGroup:P2_1/c,id:mp-622195} |
| RD_711579992377_000 | computation | Reference Data From Materials Project: {formula:K2SnCl6,spaceGroup:P4/mnc,id:mp-570173} |
| RD_711584441154_000 | computation | Reference Data From Materials Project: {formula:Tb(CoSi)2,spaceGroup:I4/mmm,id:mp-3292} |
| RD_711600613455_000 | computation | Reference Data From Materials Project: {formula:Rb2NaCrF6,spaceGroup:Fm-3m,id:mp-560936} |
| RD_711649322894_000 | computation | Reference Data From Materials Project: {formula:XeF2,spaceGroup:I4/mmm,id:mp-22885} |
| RD_711650032536_000 | computation | Reference Data From Materials Project: {formula:Na2Li3GaO4,spaceGroup:Pmnn,id:mp-540945} |
| RD_711707415315_000 | computation | Reference Data From Materials Project: {formula:K2Ni(MoO4)2,spaceGroup:Cmce,id:mp-565389} |
| RD_711708448473_000 | computation | Reference Data From Materials Project: {formula:KPSe3,spaceGroup:P3_1,id:mp-569702} |
| RD_711713269500_000 | computation | Reference Data From Materials Project: {formula:BaLaI5,spaceGroup:P2_1/c,id:mp-770314} |
| RD_711727509845_000 | computation | Reference Data From Materials Project: {formula:KLaO2,spaceGroup:R-3m,id:mp-7958} |
| RD_711730127977_000 | computation | Reference Data From Materials Project: {formula:Ce2Co7B3,spaceGroup:P6/mmm,id:mp-504616} |
| RD_711735357900_000 | computation | Reference Data From Materials Project: {formula:Nb2Hg2O7,spaceGroup:Fd-3m,id:mp-13803} |
| RD_711745281342_000 | computation | Reference Data From Materials Project: {formula:MnF3,spaceGroup:P4/mbm,id:mp-765234} |
| RD_711747795497_000 | computation | Reference Data From Materials Project: {formula:Lu2ZnOs,spaceGroup:Fm-3m,id:mp-865261} |
| RD_711765968724_000 | computation | Reference Data From Materials Project: {formula:MgGeN2,spaceGroup:P2_1nb,id:mp-7798} |
| RD_711777831077_000 | computation | Reference Data From Materials Project: {formula:Ti,spaceGroup:Fm-3m,id:mp-6985} |
| RD_711796313535_000 | computation | Reference Data From Materials Project: {formula:Re6Te7Se8,spaceGroup:Pbca,id:mp-667286} |
| RD_711802224529_000 | computation | Reference Data From Materials Project: {formula:CsV(SO4)2,spaceGroup:P-3,id:mp-565797} |
| RD_711808882501_000 | computation | Reference Data From Materials Project: {formula:GaHO2,spaceGroup:Pnma,id:mp-867675} |
| RD_711809900633_000 | computation | Reference Data From Materials Project: {formula:Ba5Gd8Zn4O21,spaceGroup:I4/m,id:mp-16538} |
| RD_711829831441_000 | computation | Reference Data From Materials Project: {formula:AsS2NF6,spaceGroup:C2/m,id:mp-8500} |
| RD_711830213181_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_711837676744_000 | computation | Reference Data From Materials Project: {formula:Mo3S7Cl4,spaceGroup:P2_1/c,id:mp-640341} |
| RD_711838420888_000 | computation | Reference Data From Materials Project: {formula:BaCu,spaceGroup:P6_3/mmc,id:mp-30428} |
| RD_711843357158_000 | computation | Reference Data From Materials Project: {formula:Pm2LiGe,spaceGroup:Fm-3m,id:mp-861955} |
| RD_711876177697_000 | computation | Reference Data From Materials Project: {formula:YB2Pd7,spaceGroup:Fm-3m,id:mp-13560} |
| RD_711879894342_000 | computation | Reference Data From Materials Project: {formula:LiH2N,spaceGroup:I-4,id:mp-23702} |
| RD_711889565547_000 | computation | Reference Data From Materials Project: {formula:BaLaBr5,spaceGroup:Pnma,id:mp-772891} |
| RD_711892727208_000 | computation | Reference Data From Materials Project: {formula:Na4VS3O13,spaceGroup:P2_1/c,id:mp-699658} |
| RD_711911015223_000 | computation | Reference Data From Materials Project: {formula:FeSb6(Pb2S7)2,spaceGroup:P2_1/c,id:mp-22369} |
| RD_711912399460_000 | computation | Reference Data From Materials Project: {formula:Li9V5(SiO8)2,spaceGroup:P-1,id:mp-767624} |
| RD_711913818104_000 | computation | Reference Data From Materials Project: {formula:PH9AuC3ClO3,spaceGroup:Pbca,id:mp-555921} |
| RD_711916706909_000 | computation | Reference Data From Materials Project: {formula:BaMnO3,spaceGroup:P6_3/mmc,id:mp-19156} |
| RD_711927649873_000 | computation | Reference Data From Materials Project: {formula:MnCoGe,spaceGroup:P6_3/mmc,id:mp-20565} |
| RD_711936214969_000 | computation | Reference Data From Materials Project: {formula:VPd3,spaceGroup:Pm-3m,id:mp-568711} |
| RD_711942558879_000 | computation | Reference Data From Materials Project: {formula:PrNiSn,spaceGroup:Pmcn,id:mp-22164} |
| RD_711964893455_000 | computation | Reference Data From Materials Project: {formula:K2Hg(PSe3)2,spaceGroup:P2_1/c,id:mp-568855} |
| RD_711966674751_000 | computation | Reference Data From Materials Project: {formula:ErInPt,spaceGroup:P-62m,id:mp-3526} |
| RD_711968201020_000 | computation | Reference Data From Materials Project: {formula:Tl(FeTe)3,spaceGroup:P6_3/m,id:mp-3708} |
| RD_711987370649_000 | computation | Reference Data From Materials Project: {formula:Li2MnCo3O8,spaceGroup:C2/m,id:mp-777604} |
| RD_712001070746_000 | computation | Reference Data From Materials Project: {formula:La2Ni7,spaceGroup:P6_3/mmc,id:mp-1679} |
| RD_712001225642_000 | computation | Reference Data From Materials Project: {formula:Ag2O3,spaceGroup:F2dd,id:mp-546190} |
| RD_712014969044_000 | computation | Reference Data From Materials Project: {formula:CdAg4Ge2S7,spaceGroup:Cc,id:mp-542200} |
| RD_712019771824_000 | computation | Reference Data From Materials Project: {formula:Na3NiAsCO7,spaceGroup:P2_1/m,id:mp-771547} |
| RD_712020504190_000 | computation | Reference Data From Materials Project: {formula:Sn2Ir,spaceGroup:Fm-3m,id:mp-2083} |
| RD_712028662973_000 | computation | Reference Data From Materials Project: {formula:GdInIr,spaceGroup:P-62m,id:mp-19745} |
| RD_712034927669_000 | computation | Reference Data From Materials Project: {formula:LiFeO2,spaceGroup:I4_1/amd,id:mp-18782} |
| RD_712036702435_000 | computation | Reference Data From Materials Project: {formula:LiPWO5,spaceGroup:Pnma,id:mp-763363} |
| RD_712040624414_000 | computation | Reference Data From Materials Project: {formula:Na3As3(HO5)2,spaceGroup:C2/c,id:mp-707396} |
| RD_712060479127_000 | computation | Reference Data From Materials Project: {formula:Zn3Ni7O10,spaceGroup:R-3m,id:mp-768016} |
| RD_712065809711_000 | computation | Reference Data From Materials Project: {formula:Be3Ru,spaceGroup:I4/mmm,id:mp-865562} |
| RD_712074854171_000 | computation | Reference Data From Materials Project: {formula:Nb2SnO6,spaceGroup:C2/c,id:mp-3324} |
| RD_712076936266_000 | computation | Reference Data From Materials Project: {formula:Mg3In,spaceGroup:Pm-3m,id:mp-569125} |
| RD_712088043237_000 | computation | Reference Data From Materials Project: {formula:Ba5Ru2Br2O9,spaceGroup:P6_3/mmc,id:mp-558725} |
| RD_712132331971_000 | computation | Reference Data From Materials Project: {formula:CeZn2,spaceGroup:Imcm,id:mp-1385} |
| RD_712140315547_000 | computation | Reference Data From Materials Project: {formula:AgAuCl4,spaceGroup:C2/c,id:mp-570340} |
| RD_712142997081_000 | computation | Reference Data From Materials Project: {formula:SmAg,spaceGroup:Pm-3m,id:mp-2475} |
| RD_712164889715_000 | computation | H in AFLOW crystal prototype A_hP4_194_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_712166969063_000 | computation | Reference Data From Materials Project: {formula:Mo(CO)6,spaceGroup:Pcmn,id:mp-25082} |
| RD_712169033993_000 | computation | Reference Data From Materials Project: {formula:Ca3GeO,spaceGroup:Pm-3m,id:mp-9721} |
| RD_712170040789_000 | computation | Reference Data From Materials Project: {formula:Li2MnP2O7,spaceGroup:P2_1/c,id:mp-567303} |
| RD_712194325366_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ca, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-45) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_712207717748_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:P6/mmm,id:mp-559175} |
| RD_712223776443_000 | computation | Reference Data From Materials Project: {formula:LiMnPd2,spaceGroup:Fm-3m,id:mp-861629} |
| RD_712233448360_000 | computation | Reference Data From Materials Project: {formula:Na2LiY(Si2O5)3,spaceGroup:Ccme,id:mp-14030} |
| RD_712233779476_000 | computation | MnO in AFLOW crystal prototype A5B8_mC26_12_ahi_2ij (metal-oxide; Mn5O8, ICSD #16956). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_712243038630_000 | computation | Reference Data From Materials Project: {formula:Ag2SnO3,spaceGroup:P6_322,id:mp-759209} |
| RD_712243837727_000 | computation | Reference Data From Materials Project: {formula:Tm2NiAs2,spaceGroup:P6_3/mmc,id:mp-11581} |
| RD_712267414737_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Mn3Cr2O16,spaceGroup:Cm,id:mp-771394} |
| RD_712277869246_000 | computation | Reference Data From Materials Project: {formula:SmB2Rh2C,spaceGroup:I4/mmm,id:mp-567077} |
| RD_712278105572_000 | computation | Reference Data From Materials Project: {formula:HfAl2,spaceGroup:P6_3/mmc,id:mp-12657} |
| RD_712286109425_000 | computation | Reference Data From Materials Project: {formula:Ba5La2Cl16,spaceGroup:Ccce,id:mp-772019} |
| RD_712298172997_000 | computation | Reference Data From Materials Project: {formula:USnPd,spaceGroup:P6_3/mmc,id:mp-20762} |
| RD_712312502916_000 | computation | Reference Data From Materials Project: {formula:Gd2TiO5,spaceGroup:Pmnb,id:mp-557626} |
| RD_712317811561_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ba, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10679) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_712377325559_000 | computation | Reference Data From Materials Project: {formula:Sm2TlCd,spaceGroup:Fm-3m,id:mp-867191} |
| RD_712383681289_000 | computation | Reference Data From Materials Project: {formula:AlFe,spaceGroup:Pm-3m,id:mp-2658} |
| RD_712384515006_000 | computation | BH in AFLOW crystal prototype A2B5_mP56_14_4e_10e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_712393494376_000 | computation | Reference Data From Materials Project: {formula:Na2MnCrF7,spaceGroup:P3_121,id:mp-560579} |
| RD_712414153756_000 | computation | Reference Data From Materials Project: {formula:Li2CoBO4,spaceGroup:Pbn2_1,id:mp-761299} |
| RD_712418691462_000 | computation | Reference Data From Materials Project: {formula:K2NaAlH6,spaceGroup:Fm-3m,id:mp-24412} |
| RD_712460195495_000 | computation | Reference Data From Materials Project: {formula:PrCrO3,spaceGroup:Pm-3m,id:mp-19353} |
| RD_712465868782_000 | computation | Reference Data From Materials Project: {formula:Li2Co(CO3)2,spaceGroup:Pc,id:mp-767036} |
| RD_712480381445_000 | computation | Reference Data From Materials Project: {formula:Tl,spaceGroup:P6_3/mmc,id:mp-82} |
| RD_712517230964_000 | computation | Reference Data From Materials Project: {formula:Li2MnVP2(HO5)2,spaceGroup:P-1,id:mp-849542} |
| RD_712551051263_000 | computation | Reference Data From Materials Project: {formula:Li3MnFeCo(PO4)3,spaceGroup:Pm,id:mp-764931} |
| RD_712556258867_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2Si2O7,spaceGroup:P-3,id:mp-762810} |
| RD_712556594151_000 | computation | Reference Data From Materials Project: {formula:H8PtO6,spaceGroup:P1,id:mp-625113} |
| RD_712559044585_000 | computation | Reference Data From Materials Project: {formula:Li3Y14Ti14(S2O5)7,spaceGroup:P-1,id:mp-774474} |
| RD_712561543754_000 | computation | Reference Data From Materials Project: {formula:Y6Ni20P13,spaceGroup:P-6,id:mp-541124} |
| RD_712561599892_000 | computation | Reference Data From Materials Project: {formula:Ba2YI7,spaceGroup:P2_1,id:mp-849802} |
| RD_712580480279_000 | computation | Reference Data From Materials Project: {formula:CsLu(NbCl3)6,spaceGroup:P-31c,id:mp-570921} |
| RD_712596864576_000 | computation | Reference Data From Materials Project: {formula:Sr2In3Rh2,spaceGroup:C2/m,id:mp-31294} |
| RD_712611268977_000 | computation | Reference Data From Materials Project: {formula:TaSe2,spaceGroup:P6_3mc,id:mp-7926} |
| RD_712619185525_000 | computation | Reference Data From Materials Project: {formula:InAs,spaceGroup:F-43m,id:mp-20305} |
| RD_712662630962_000 | computation | Reference Data From Materials Project: {formula:TmAg,spaceGroup:Pm-3m,id:mp-2796} |
| RD_712672718868_000 | computation | Reference Data From Materials Project: {formula:Lu3Mn3Ga2Si,spaceGroup:P-62m,id:mp-568631} |
| RD_712673607559_000 | computation | OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_712678676457_000 | computation | Reference Data From Materials Project: {formula:Na3Co2SbO6,spaceGroup:P-1,id:mp-561940} |
| RD_712701276634_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_712712691009_000 | computation | Reference Data From Materials Project: {formula:KMoIO6,spaceGroup:P2_1/c,id:mp-567002} |
| RD_712762393585_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Zr, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-131) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_712786196531_000 | computation | Reference Data From Materials Project: {formula:Y4Ga12Pt,spaceGroup:Im-3m,id:mp-510548} |
| RD_712793848072_000 | computation | Reference Data From Materials Project: {formula:Fe4O7F,spaceGroup:P2_1,id:mp-763034} |
| RD_712823778740_000 | computation | Reference Data From Materials Project: {formula:NaCo2O3,spaceGroup:Cmc2_1,id:mp-781959} |
| RD_712842616621_000 | computation | Reference Data From Materials Project: {formula:KAlSiO4,spaceGroup:P6_3,id:mp-8355} |
| RD_712876827579_000 | computation | Reference Data From Materials Project: {formula:Nb6Tl2VCl18,spaceGroup:R-3,id:mp-568478} |
| RD_712906670448_000 | computation | Reference Data From Materials Project: {formula:ReHg2O5,spaceGroup:P-1,id:mp-667291} |
| RD_712911945838_000 | computation | Reference Data From Materials Project: {formula:YCu5,spaceGroup:P6/mmm,id:mp-2797} |
| RD_712925650686_000 | computation | Reference Data From Materials Project: {formula:PrAl3Ni2,spaceGroup:P6/mmm,id:mp-30181} |
| RD_712929469439_000 | computation | Reference Data From Materials Project: {formula:CaPrCd2,spaceGroup:Fm-3m,id:mp-867257} |
| RD_712967004599_000 | computation | Reference Data From Materials Project: {formula:PNF2,spaceGroup:P2_1/c,id:mp-555292} |
| RD_712977760565_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)4,spaceGroup:P2_1/c,id:mp-868377} |
| RD_712993249514_000 | computation | Reference Data From Materials Project: {formula:HfC,spaceGroup:Fm-3m,id:mp-21075} |
| RD_712999776501_000 | computation | Reference Data From Materials Project: {formula:Y21B7(C7I9)2,spaceGroup:P-1,id:mp-680189} |
| RD_713019637294_000 | computation | Reference Data From Materials Project: {formula:H3ClO5,spaceGroup:Pnma,id:mp-626136} |
| RD_713020203642_000 | computation | Reference Data From Materials Project: {formula:Mn(IO3)2,spaceGroup:Pbcn,id:mp-771047} |
| RD_713038739701_000 | computation | Reference Data From Materials Project: {formula:GdSe,spaceGroup:Fm-3m,id:mp-510404} |
| RD_713083482501_000 | computation | Reference Data From Materials Project: {formula:Pm2CdIn,spaceGroup:Fm-3m,id:mp-862996} |
| RD_713103936385_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_162482523900_000 and ClusterEnergyAndForces_5atom_Si__TE_162482523900_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_713105276834_000 | computation | Reference Data From Materials Project: {formula:Ca,spaceGroup:Fm-3m,id:mp-45} |
| RD_713111165188_000 | computation | MoS in AFLOW crystal prototype AB2_hP6_194_c_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_713111519992_000 | computation | Reference Data From Materials Project: {formula:Ti3Tl,spaceGroup:I4/mmm,id:mp-865900} |
| RD_713138533757_000 | computation | Reference Data From Materials Project: {formula:Li5(CuO2)3,spaceGroup:P1,id:mp-760590} |
| RD_713144716614_000 | computation | Reference Data From Materials Project: {formula:Cs3Rb,spaceGroup:P6_3/mmc,id:mp-862689} |
| RD_713156013023_000 | computation | FeSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_713157788546_000 | computation | Reference Data From Materials Project: {formula:AcInHg2,spaceGroup:Fm-3m,id:mp-867321} |
| RD_713176482762_000 | computation | Reference Data From Materials Project: {formula:Y5Mg13Cu5,spaceGroup:Cmcm,id:mp-568046} |
| RD_713182288300_000 | computation | Reference Data From Materials Project: {formula:Rb5SiHO5,spaceGroup:C2/m,id:mp-861513} |
| RD_713206183422_000 | computation | Reference Data From Materials Project: {formula:Th(SiRu)2,spaceGroup:I4/mmm,id:mp-5165} |
| RD_713210306166_000 | computation | Reference Data From Materials Project: {formula:K2MnF6,spaceGroup:Fm-3m,id:mp-557397} |
| RD_713212908118_000 | computation | Reference Data From Materials Project: {formula:Cr3Fe3(TeO8)2,spaceGroup:Cm,id:mp-763448} |
| RD_713231119627_000 | computation | Reference Data From Materials Project: {formula:Ba2Ti6O13,spaceGroup:C2/m,id:mp-7733} |
| RD_713246537781_000 | computation | Reference Data From Materials Project: {formula:Li2GeAu,spaceGroup:F-43m,id:mp-2935} |
| RD_713261037346_000 | computation | Reference Data From Materials Project: {formula:Bi2CO5,spaceGroup:Pn2_1a,id:mp-556210} |
| RD_713268587493_000 | computation | Reference Data From Materials Project: {formula:Li3V(CoO2)4,spaceGroup:C2/m,id:mp-771101} |
| RD_713300508032_000 | computation | Reference Data From Materials Project: {formula:GaAs,spaceGroup:P4/mmm,id:mp-10048} |
| RD_713306743976_000 | computation | Reference Data From Materials Project: {formula:Li2V3P4(HO4)4,spaceGroup:P2_1/c,id:mp-850076} |
| RD_713313064388_000 | computation | Reference Data From Materials Project: {formula:Sr2VN3,spaceGroup:C2/c,id:mp-17012} |
| RD_713357060619_000 | computation | Reference Data From Materials Project: {formula:Co2O3F,spaceGroup:P1,id:mp-781771} |
| RD_713373755994_000 | computation | Reference Data From Materials Project: {formula:Ba3FeN3,spaceGroup:P6_3/m,id:mp-8306} |
| RD_713394395324_000 | computation | Reference Data From Materials Project: {formula:LiP3(WO6)2,spaceGroup:P-1,id:mp-763532} |
| RD_713399024343_000 | computation | Reference Data From Materials Project: {formula:MnS2,spaceGroup:Pa3,id:mp-1455} |
| RD_713418574980_000 | computation | Reference Data From Materials Project: {formula:SnI4,spaceGroup:Pa3,id:mp-23182} |
| RD_713433023743_000 | computation | Reference Data From Materials Project: {formula:N2,spaceGroup:P2_13,id:mp-672234} |
| RD_713450462427_000 | computation | Reference Data From Materials Project: {formula:NaC,spaceGroup:Immm,id:mp-11180} |
| RD_713478759540_000 | computation | Reference Data From Materials Project: {formula:SrLi2Ta2O7,spaceGroup:Ccmm,id:mp-558054} |
| RD_713479403942_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-781079} |
| RD_713480114432_000 | computation | Reference Data From Materials Project: {formula:Li3VS4,spaceGroup:P-43m,id:mp-760375} |
| RD_713500494392_000 | computation | Reference Data From Materials Project: {formula:BaNaScSi2O7,spaceGroup:P2_1/m,id:mp-866298} |
| RD_713501131715_000 | computation | Reference Data From Materials Project: {formula:Sc2RuIr,spaceGroup:Fm-3m,id:mp-862369} |
| RD_713513199973_000 | computation | Reference Data From Materials Project: {formula:Mn3NiO4,spaceGroup:Cmmm,id:mp-776651} |
| RD_713517266184_000 | computation | Reference Data From Materials Project: {formula:Ca2As3Pb3ClO12,spaceGroup:P6_3/m,id:mp-557347} |
| RD_713524629977_000 | computation | Reference Data From Materials Project: {formula:RuCl3,spaceGroup:P3_112,id:mp-570997} |
| RD_713533958347_000 | computation | Reference Data From Materials Project: {formula:La2Si2O7,spaceGroup:P2_1/c,id:mp-5732} |
| RD_713547063120_000 | computation | Reference Data From Materials Project: {formula:LiCdBO3,spaceGroup:P-6,id:mp-6126} |
| RD_713547881773_000 | computation | Reference Data From Materials Project: {formula:Li3ErCl6,spaceGroup:P321,id:mp-676361} |
| RD_713561874359_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P-1,id:mp-776250} |
| RD_713608046195_000 | computation | Reference Data From Materials Project: {formula:Yb(Mg4Al3)4,spaceGroup:I-43m,id:mp-865880} |
| RD_713616116657_000 | computation | Reference Data From Materials Project: {formula:Na2H6PtC4N4O3,spaceGroup:P-1,id:mp-720849} |
| RD_713618109474_000 | computation | Reference Data From Materials Project: {formula:La8Ni4Br7,spaceGroup:C2/m,id:mp-582242} |
| RD_713626810912_000 | computation | Reference Data From Materials Project: {formula:Na9V14O35,spaceGroup:P2/c,id:mp-578824} |
| RD_713634952541_000 | computation | Reference Data From Materials Project: {formula:Ge19(PI)4,spaceGroup:P-43n,id:mp-23420} |
| RD_713639594375_000 | computation | Reference Data From Materials Project: {formula:GeSe,spaceGroup:Fm-3m,id:mp-10759} |
| RD_713640874258_000 | computation | Reference Data From Materials Project: {formula:Na2CoCl4,spaceGroup:Pcmn,id:mp-27402} |
| RD_713650168433_000 | computation | Reference Data From Materials Project: {formula:Ac2IrPd,spaceGroup:Fm-3m,id:mp-866107} |
| RD_713660065173_000 | computation | Reference Data From Materials Project: {formula:LuSiIr,spaceGroup:Pmnb,id:mp-22440} |
| RD_713672512834_000 | computation | Reference Data From Materials Project: {formula:Ag3SI,spaceGroup:P1,id:mp-632480} |
| RD_713678574147_000 | computation | Reference Data From Materials Project: {formula:LaMg2Cu9,spaceGroup:P6_3/mmc,id:mp-510643} |
| RD_713719500519_000 | computation | Reference Data From Materials Project: {formula:LaB6,spaceGroup:Pm-3m,id:mp-2680} |
| RD_713727004882_000 | computation | Reference Data From Materials Project: {formula:BiI,spaceGroup:C2/m,id:mp-27708} |
| RD_713729674563_000 | computation | Reference Data From Materials Project: {formula:Al3Si2H3O10,spaceGroup:P-1,id:mp-24601} |
| RD_713735510593_000 | computation | Reference Data From Materials Project: {formula:Li2Si2NiO6,spaceGroup:P2_1,id:mp-767313} |
| RD_713767047203_000 | computation | NU in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_713795143254_000 | computation | Reference Data From Materials Project: {formula:BaYCl5,spaceGroup:C2/c,id:mp-756564} |
| RD_713797362404_000 | computation | Reference Data From Materials Project: {formula:HfAlRh2,spaceGroup:Fm-3m,id:mp-864671} |
| RD_713802834558_000 | computation | Reference Data From Materials Project: {formula:ZnB2(CN)8,spaceGroup:P-3m1,id:mp-569303} |
| RD_713809338177_000 | computation | AlNi in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_713814331033_000 | computation | Reference Data From Materials Project: {formula:HoAg2,spaceGroup:I4/mmm,id:mp-2120} |
| RD_713843531376_000 | computation | Reference Data From Materials Project: {formula:YAlSi,spaceGroup:Cmcm,id:mp-31080} |
| RD_713863109060_000 | computation | Reference Data From Materials Project: {formula:TaAs2,spaceGroup:C2/m,id:mp-12561} |
| RD_713877666526_000 | computation | Reference Data From Materials Project: {formula:SiH14(O2F3)2,spaceGroup:P2_1/c,id:mp-707839} |
| RD_713877947027_000 | computation | Reference Data From Materials Project: {formula:Tb7O12,spaceGroup:R-3,id:mp-22083} |
| RD_713930242403_000 | computation | Reference Data From Materials Project: {formula:AlAuO2,spaceGroup:P6_3/mmc,id:mp-16613} |
| RD_713947232520_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P2_1/c,id:mp-762861} |
| RD_713958460128_000 | computation | Reference Data From Materials Project: {formula:LiNiSO4F,spaceGroup:P-1,id:mp-942700} |
| RD_713958724147_000 | computation | Reference Data From Materials Project: {formula:YbPS4,spaceGroup:I4_1/acd,id:mp-555732} |
| RD_713969444065_000 | computation | Reference Data From Materials Project: {formula:U2BiN2,spaceGroup:I4/mmm,id:mp-27468} |
| RD_713980319033_000 | computation | Reference Data From Materials Project: {formula:K2In(PSe4)2,spaceGroup:Cc,id:mp-581517} |
| RD_713985873860_000 | computation | Reference Data From Materials Project: {formula:Ta2CS2,spaceGroup:P-3m1,id:mp-559976} |
| RD_713993416130_000 | computation | Reference Data From Materials Project: {formula:Pb2O3,spaceGroup:Pm,id:mp-690722} |
| RD_713993980245_000 | computation | Reference Data From Materials Project: {formula:Mn2O3F,spaceGroup:C2mm,id:mp-764435} |
| RD_714022588750_000 | computation | Reference Data From Materials Project: {formula:ScCrC2,spaceGroup:P6_3/mmc,id:mp-4992} |
| RD_714035742160_000 | computation | Reference Data From Materials Project: {formula:Cs2NaFeF6,spaceGroup:R-3m,id:mp-620924} |
| RD_714036720841_000 | computation | Reference Data From Materials Project: {formula:LiSbAu,spaceGroup:F-43m,id:mp-12564} |
| RD_714047297337_000 | computation | Reference Data From Materials Project: {formula:Bi2OsAu,spaceGroup:Fm-3m,id:mp-631571} |
| RD_714062310525_000 | computation | Reference Data From Materials Project: {formula:InNi3,spaceGroup:P6_3/mmc,id:mp-22469} |
| RD_714063886956_000 | computation | Reference Data From Materials Project: {formula:MgSc2Ru,spaceGroup:Fm-3m,id:mp-866079} |
| RD_714073202596_000 | computation | Reference Data From Materials Project: {formula:Cs3YO3,spaceGroup:P2_1/c,id:mp-770815} |
| RD_714077696108_000 | computation | Reference Data From Materials Project: {formula:UPd3,spaceGroup:P6_3/mmc,id:mp-30841} |
| RD_714146580997_000 | computation | Reference Data From Materials Project: {formula:BeGe2Te,spaceGroup:F-43m,id:mp-631450} |
| RD_714164694842_000 | computation | Reference Data From Materials Project: {formula:Bi2Rh2O7,spaceGroup:Fd-3m,id:mp-555225} |
| RD_714176110384_000 | computation | Reference Data From Materials Project: {formula:ScAlCu2,spaceGroup:Fm-3m,id:mp-16497} |
| RD_714211397876_000 | computation | Reference Data From Materials Project: {formula:TbK3Si2O7,spaceGroup:P6_3/mcm,id:mp-16594} |
| RD_714213467999_000 | computation | Reference Data From Materials Project: {formula:ErGe2Pt,spaceGroup:Immm,id:mp-17760} |
| RD_714225676458_000 | computation | Reference Data From Materials Project: {formula:GdAl3,spaceGroup:P6_3/mmc,id:mp-865411} |
| RD_714235591252_000 | computation | Reference Data From Materials Project: {formula:Tm2Ga8Fe,spaceGroup:P4/mmm,id:mp-672257} |
| RD_714258672448_000 | computation | Reference Data From Materials Project: {formula:NdAl3(BO3)4,spaceGroup:C2/c,id:mp-6535} |
| RD_714290633607_000 | computation | Reference Data From Materials Project: {formula:Tl2SnTe3,spaceGroup:Pnam,id:mp-28662} |
| RD_714317804453_000 | computation | Reference Data From Materials Project: {formula:VOF3,spaceGroup:P1,id:mp-779966} |
| RD_714333974461_000 | computation | Reference Data From Materials Project: {formula:KNbPCO7,spaceGroup:P2_1,id:mp-767415} |
| RD_714339597585_000 | computation | Reference Data From Materials Project: {formula:VP2O7,spaceGroup:P-1,id:mp-540378} |
| RD_714366110055_000 | computation | Reference Data From Materials Project: {formula:Gd2B(OF)3,spaceGroup:P2_1/c,id:mp-554636} |
| RD_714369726104_000 | computation | Reference Data From Materials Project: {formula:Sr2LaCl7,spaceGroup:P2_1/m,id:mp-768633} |
| RD_714370578380_000 | computation | Reference Data From Materials Project: {formula:Zr2NiP,spaceGroup:P2_1/m,id:mp-29153} |
| RD_714374996168_000 | computation | Reference Data From Materials Project: {formula:SrAl4O7,spaceGroup:Cmme,id:mp-556167} |
| RD_714406418791_000 | computation | Reference Data From Materials Project: {formula:LiSn,spaceGroup:I4_1/amd,id:mp-13444} |
| RD_714413251207_000 | computation | Reference Data From Materials Project: {formula:La5Re3NiO16,spaceGroup:P-1,id:mp-744078} |
| RD_714440531264_000 | computation | Reference Data From Materials Project: {formula:Li15Mn15SiO32,spaceGroup:P1,id:mp-868673} |
| RD_714465831981_000 | computation | Reference Data From Materials Project: {formula:Fe2N,spaceGroup:P-31m,id:mp-248} |
| RD_714475310975_000 | computation | Reference Data From Materials Project: {formula:Al3Pt2,spaceGroup:P-3m1,id:mp-10905} |
| RD_714489879777_000 | computation | Reference Data From Materials Project: {formula:MnGaNi2,spaceGroup:Pnmn,id:mp-606675} |
| RD_714507710230_000 | computation | Reference Data From Materials Project: {formula:CuH8C6(N3O)2,spaceGroup:C2/m,id:mp-583429} |
| RD_714510107663_000 | computation | Cs 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_714511584572_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P3c1,id:mp-764178} |
| RD_714545175053_000 | computation | Reference Data From Materials Project: {formula:Mg3Pd,spaceGroup:P6_3cm,id:mp-18712} |
| RD_714551220490_000 | computation | Reference Data From Materials Project: {formula:SmInAg2,spaceGroup:Fm-3m,id:mp-568719} |
| RD_714561763195_000 | computation | Reference Data From Materials Project: {formula:Rb2LiSn4,spaceGroup:P-1,id:mp-680436} |
| RD_714583599384_000 | computation | Reference Data From Materials Project: {formula:CaY2O4,spaceGroup:Fd-3m,id:mp-753815} |
| RD_714588521122_000 | computation | Ce 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_714595270515_000 | computation | SZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_714596376540_000 | computation | Reference Data From Materials Project: {formula:Th4Ta18O53,spaceGroup:P3,id:mp-758289} |
| RD_714598613048_000 | computation | Reference Data From Materials Project: {formula:Nb2CdO6,spaceGroup:Pbcn,id:mp-781861} |
| RD_714606453227_000 | computation | Reference Data From Materials Project: {formula:BaSi2,spaceGroup:P-3m1,id:mp-7655} |
| RD_714623825051_000 | computation | Reference Data From Materials Project: {formula:Co3W3N,spaceGroup:Fd-3m,id:mp-541595} |
| RD_714642577555_000 | computation | Reference Data From Materials Project: {formula:ZrNiH3,spaceGroup:Ccmm,id:mp-29658} |
| RD_714675544013_000 | computation | BN in AFLOW crystal prototype AB_mC16_8_4a_4a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_714677660953_000 | computation | Reference Data From Materials Project: {formula:TlPd3O4,spaceGroup:Fm-3m,id:mp-5478} |
| RD_714678578854_000 | computation | Reference Data From Materials Project: {formula:GdNiSb,spaceGroup:F-43m,id:mp-569197} |
| RD_714695192407_000 | computation | Reference Data From Materials Project: {formula:CsClO3,spaceGroup:P2_1mn,id:mp-754202} |
| RD_714700202104_000 | computation | Reference Data From Materials Project: {formula:MgCr3(SO4)6,spaceGroup:R3,id:mp-772325} |
| RD_714705270003_000 | computation | Reference Data From Materials Project: {formula:SmNi5,spaceGroup:P6/mmm,id:mp-1075} |
| RD_714745101780_000 | computation | Reference Data From Materials Project: {formula:Nd3PO7,spaceGroup:C2/m,id:mp-29094} |
| RD_714749014912_000 | computation | Reference Data From Materials Project: {formula:Na2LiAlP2H2O9,spaceGroup:Pccb,id:mp-556641} |
| RD_714764137961_000 | computation | Reference Data From Materials Project: {formula:Li10Ti2Mn3Ni3O16,spaceGroup:P1,id:mp-777713} |
| RD_714764753649_000 | computation | Reference Data From Materials Project: {formula:AlH3,spaceGroup:R-3c,id:mp-23933} |
| RD_714765266830_000 | computation | Reference Data From Materials Project: {formula:La3Pb,spaceGroup:Pm-3m,id:mp-867883} |
| RD_714799460032_000 | computation | Reference Data From Materials Project: {formula:TbB2Ru3,spaceGroup:P6/mmm,id:mp-3186} |
| RD_714805532973_000 | computation | Reference Data From Materials Project: {formula:ScCdAg2,spaceGroup:Fm-3m,id:mp-867127} |
| RD_714811240962_000 | computation | Reference Data From Materials Project: {formula:Mn3(P3Pd10)2,spaceGroup:Fm-3m,id:mp-5979} |
| RD_714818193718_000 | computation | Reference Data From Materials Project: {formula:Li10Mn3Co2Ni3O16,spaceGroup:P1,id:mp-779223} |
| RD_714853299964_000 | computation | Reference Data From Materials Project: {formula:Fe3Ni2Te(PO4)6,spaceGroup:R3,id:mp-776920} |
| RD_714864313831_000 | computation | Reference Data From Materials Project: {formula:Cs5Nb2S4Br9,spaceGroup:Immm,id:mp-556239} |
| RD_714871824438_000 | computation | Reference Data From Materials Project: {formula:KRb2ScF6,spaceGroup:I4/m,id:mp-9348} |
| RD_714882264958_000 | computation | Reference Data From Materials Project: {formula:HoLuMg2,spaceGroup:Fm-3m,id:mp-864799} |
| RD_714882524321_000 | computation | Reference Data From Materials Project: {formula:AuCl2,spaceGroup:P-1,id:mp-541656} |
| RD_714888241672_000 | computation | Reference Data From Materials Project: {formula:Pr5(RuO6)2,spaceGroup:C2/m,id:mp-558974} |
| RD_714897934509_000 | computation | Reference Data From Materials Project: {formula:Li10FeNi9O20,spaceGroup:P-1,id:mp-769545} |
| RD_714908077820_000 | computation | Reference Data From Materials Project: {formula:Ca4SnS6,spaceGroup:Cc,id:mp-866473} |
| RD_714908391828_000 | computation | Reference Data From Materials Project: {formula:Dy(GeRh)2,spaceGroup:I4/mmm,id:mp-4337} |
| RD_714910792823_000 | computation | Reference Data From Materials Project: {formula:CuO2,spaceGroup:Fd-3m,id:mp-504100} |
| RD_714911363502_000 | computation | NiTi 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_714921515313_000 | computation | Reference Data From Materials Project: {formula:NdIn2Ir,spaceGroup:Cmcm,id:mp-20914} |
| RD_714936136068_000 | computation | Reference Data From Materials Project: {formula:WOF4,spaceGroup:I4,id:mp-765135} |
| RD_714948502780_000 | computation | Reference Data From Materials Project: {formula:Mn3CoO8,spaceGroup:P4_332,id:mp-761698} |
| RD_714959537670_000 | computation | Reference Data From Materials Project: {formula:Li3Al3P3H2O14F,spaceGroup:P1,id:mp-695635} |
| RD_714975425785_000 | computation | Reference Data From Materials Project: {formula:PuZn2,spaceGroup:Fd-3m,id:mp-30861} |
| RD_714978344929_000 | computation | Reference Data From Materials Project: {formula:PrGaCo2,spaceGroup:Pmmb,id:mp-30554} |
| RD_714981252339_000 | computation | Reference Data From Materials Project: {formula:Tb,spaceGroup:Fm-3m,id:mp-7163} |
| RD_714986252718_000 | computation | Reference Data From Materials Project: {formula:Na2Tl,spaceGroup:C222_1,id:mp-30795} |
| RD_715032852692_000 | computation | CMn in AFLOW crystal prototype A6B23_cF116_225_e_acfh (Cr23C6). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_715050036836_000 | computation | Reference Data From Materials Project: {formula:Er3Mn3Ga2Si,spaceGroup:P-62m,id:mp-570867} |
| RD_715060798741_000 | computation | Reference Data From Materials Project: {formula:Mg(NO3)2,spaceGroup:Pa3,id:mp-771046} |
| RD_715063603195_000 | computation | Reference Data From Materials Project: {formula:Na2CuO2,spaceGroup:P2_1,id:mp-769021} |
| RD_715066199443_000 | computation | Reference Data From Materials Project: {formula:Li2Cr5(Si2O5)6,spaceGroup:P1,id:mp-766715} |
| RD_715072547499_000 | computation | Reference Data From Materials Project: {formula:Cu8GeSe6,spaceGroup:P6_3cm,id:mp-570393} |
| RD_715083632474_000 | computation | Reference Data From Materials Project: {formula:Cr3S4,spaceGroup:C2/m,id:mp-964} |
| RD_715088176440_000 | computation | Reference Data From Materials Project: {formula:SrBi2B2O7,spaceGroup:P6_3/m,id:mp-558323} |
| RD_715112601595_000 | computation | NiZr in AFLOW crystal prototype AB2_tI12_140_a_h (Khatyrkite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_715130788182_000 | computation | Reference Data From Materials Project: {formula:SbAsO3,spaceGroup:P2_1/c,id:mp-28109} |
| RD_715131228913_000 | computation | Reference Data From Materials Project: {formula:Ti2ZnTc,spaceGroup:Fm-3m,id:mp-866187} |
| RD_715161410708_000 | computation | Reference Data From Materials Project: {formula:Nb2Cd2O7,spaceGroup:Im2a,id:mp-560530} |
| RD_715165945640_000 | computation | Reference Data From Materials Project: {formula:KAuF4,spaceGroup:I4/mcm,id:mp-5309} |
| RD_715182464484_000 | computation | Reference Data From Materials Project: {formula:Li4MnSi2O7,spaceGroup:C2,id:mp-761517} |
| RD_715201115382_000 | computation | Reference Data From Materials Project: {formula:NaErTl2,spaceGroup:Fm-3m,id:mp-865117} |
| RD_715227285220_000 | computation | Reference Data From Materials Project: {formula:Li(FeO2)3,spaceGroup:Fddd,id:mp-762931} |
| RD_715242515591_000 | computation | Reference Data From Materials Project: {formula:Li3Cu3(PO4)2,spaceGroup:P1,id:mp-761098} |
| RD_715245018324_000 | computation | Reference Data From Materials Project: {formula:V3OF11,spaceGroup:P-1,id:mp-764082} |
| RD_715251081201_000 | computation | Reference Data From Materials Project: {formula:AlAs,spaceGroup:P6_3/mmc,id:mp-11209} |
| RD_715285917660_000 | computation | Reference Data From Materials Project: {formula:Ca4(H4Rh)3,spaceGroup:Im-3m,id:mp-697126} |
| RD_715292386097_000 | computation | Reference Data From Materials Project: {formula:Li3V3(PO4)4,spaceGroup:P1,id:mp-32511} |
| RD_715294633422_000 | computation | Reference Data From Materials Project: {formula:Dy2Ni7Sn3,spaceGroup:Cmce,id:mp-568709} |
| RD_715316156530_000 | computation | Reference Data From Materials Project: {formula:Ti4Fe2O,spaceGroup:Fd-3m,id:mp-541623} |
| RD_715323301305_000 | computation | Reference Data From Materials Project: {formula:La(In2Ni)3,spaceGroup:Pmmn,id:mp-607848} |
| RD_715332569805_000 | computation | Reference Data From Materials Project: {formula:PrPd3,spaceGroup:Pm-3m,id:mp-1571} |
| RD_715374276784_000 | computation | Reference Data From Materials Project: {formula:NbCrF6,spaceGroup:I4/mmm,id:mp-554813} |
| RD_715422547673_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(SiO4)2,spaceGroup:P2_1,id:mp-762723} |
| RD_715441755546_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_715441778769_000 | computation | Reference Data From Materials Project: {formula:Ba3InAs3,spaceGroup:Pmnb,id:mp-620346} |
| RD_715445701871_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3NiO8,spaceGroup:P4_332,id:mp-776112} |
| RD_715446644921_000 | computation | Reference Data From Materials Project: {formula:NpAsSe,spaceGroup:P4/nmm,id:mp-20127} |
| RD_715471943985_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_715481422694_000 | computation | Reference Data From Materials Project: {formula:Li3(FeS2)2,spaceGroup:Pnma,id:mp-768335} |
| RD_715504546735_000 | computation | Reference Data From Materials Project: {formula:Li2VFe(P2O7)2,spaceGroup:P1,id:mp-764299} |
| RD_715518501361_000 | computation | Reference Data From Materials Project: {formula:W6CCl18,spaceGroup:P-62c,id:mp-30295} |
| RD_715542488290_000 | computation | Reference Data From Materials Project: {formula:Cr(GaS2)2,spaceGroup:Fd-3m,id:mp-672297} |
| RD_715544149014_000 | computation | Reference Data From Materials Project: {formula:Ag4AuS2,spaceGroup:P2/m,id:mp-675633} |
| RD_715545127066_000 | computation | Reference Data From Materials Project: {formula:Si,spaceGroup:Fm-3m,id:mp-27} |
| RD_715556516390_000 | computation | Reference Data From Materials Project: {formula:LiFe2OF5,spaceGroup:P3_1,id:mp-777198} |
| RD_715561089387_000 | computation | Reference Data From Materials Project: {formula:GdSO4F,spaceGroup:Pcmn,id:mp-16801} |
| RD_715569606734_000 | computation | Reference Data From Materials Project: {formula:Y2O3,spaceGroup:Ia3,id:mp-2652} |
| RD_715582650970_000 | computation | Reference Data From Materials Project: {formula:La2AgRu,spaceGroup:Fm-3m,id:mp-867798} |
| RD_715597783880_000 | computation | Reference Data From Materials Project: {formula:Tl4SnS4,spaceGroup:P2_1/c,id:mp-5818} |
| RD_715613816517_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-762955} |
| RD_715622773074_000 | computation | Reference Data From Materials Project: {formula:LaBO3,spaceGroup:P2_1/m,id:mp-7492} |
| RD_715627995427_000 | computation | Reference Data From Materials Project: {formula:VZnRu2,spaceGroup:Fm-3m,id:mp-865486} |
| RD_715634248747_000 | computation | Reference Data From Materials Project: {formula:Ba5As3ClO12,spaceGroup:P6_3/m,id:mp-556761} |
| RD_715634301552_000 | computation | Reference Data From Materials Project: {formula:Li5Cr6P5O24,spaceGroup:P1,id:mp-762877} |
| RD_715640617893_000 | computation | Reference Data From Materials Project: {formula:V12P7,spaceGroup:P-6,id:mp-684675} |
| RD_715651391690_000 | computation | Reference Data From Materials Project: {formula:Gd4Si2Se3O7,spaceGroup:I4_1/amd,id:mp-558965} |
| RD_715679654611_000 | computation | Reference Data From Materials Project: {formula:Li8Ti7Nb6O30,spaceGroup:P3,id:mp-772997} |
| RD_715720239472_000 | computation | Reference Data From Materials Project: {formula:Ta2WO8,spaceGroup:Pc,id:mp-773933} |
| RD_715741942890_000 | computation | Reference Data From Materials Project: {formula:SmBiPd2,spaceGroup:Fm-3m,id:mp-862752} |
| RD_715752310809_000 | computation | Reference Data From Materials Project: {formula:PmSi3,spaceGroup:P6_3/mmc,id:mp-865464} |
| RD_715763549894_000 | computation | Reference Data From Materials Project: {formula:KRb2TiF6,spaceGroup:Fm-3m,id:mp-6074} |
| RD_715765729476_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_715775552587_000 | computation | Reference Data From Materials Project: {formula:Na2Li(H2N)3,spaceGroup:P4_2/m,id:mp-604147} |
| RD_715778333064_000 | computation | Reference Data From Materials Project: {formula:VFeSb,spaceGroup:F-43m,id:mp-567636} |
| RD_715807816658_000 | computation | Reference Data From Materials Project: {formula:Ti2N2O,spaceGroup:P1,id:mp-775821} |
| RD_715823428620_000 | computation | Reference Data From Materials Project: {formula:BaFeO3,spaceGroup:Pm-3m,id:mp-19035} |
| RD_715878989252_000 | computation | Reference Data From Materials Project: {formula:Ba2GeSe4,spaceGroup:P2_1/m,id:mp-11902} |
| RD_715899146340_000 | computation | Reference Data From Materials Project: {formula:MnIn2W,spaceGroup:F-43m,id:mp-632623} |
| RD_715909817857_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3F8,spaceGroup:P2_1/c,id:mp-763093} |
| RD_715918053577_000 | computation | Reference Data From Materials Project: {formula:Si2Ru,spaceGroup:P4/mmm,id:mp-7754} |
| RD_715923996042_000 | computation | Reference Data From Materials Project: {formula:Li32Ti3Cr13O48,spaceGroup:P1,id:mp-778343} |
| RD_715929768874_000 | computation | Reference Data From Materials Project: {formula:KCrP2O7,spaceGroup:P2_1/c,id:mp-24922} |
| RD_715936271552_000 | computation | Reference Data From Materials Project: {formula:YInPt,spaceGroup:P-62m,id:mp-19740} |
| RD_715941367743_000 | computation | Reference Data From Materials Project: {formula:Fe3(CuS5)2,spaceGroup:P1,id:mp-532329} |
| RD_715944994698_000 | computation | Reference Data From Materials Project: {formula:Fe6O7F5,spaceGroup:P1,id:mp-778927} |
| RD_715948805851_000 | computation | Reference Data From Materials Project: {formula:PH6N3O,spaceGroup:P2_1/c,id:mp-706979} |
| RD_715954652398_000 | computation | Reference Data From Materials Project: {formula:Li6V2O5F2,spaceGroup:Pc,id:mp-765257} |
| RD_715963212231_000 | computation | Reference Data From Materials Project: {formula:Na3Li4Mn5O9,spaceGroup:P1,id:mp-762636} |
| RD_715964063210_000 | computation | Reference Data From Materials Project: {formula:Ho2Ti2O7,spaceGroup:P2_1,id:mp-768695} |
| RD_715965765507_000 | computation | Reference Data From Materials Project: {formula:CoH9C4NO6,spaceGroup:Pnma,id:mp-743542} |
| RD_715968720126_000 | computation | Reference Data From Materials Project: {formula:EuGe2Ir,spaceGroup:Cmcm,id:mp-613206} |
| RD_715988642285_000 | computation | Reference Data From Materials Project: {formula:CaIn,spaceGroup:I4/mmm,id:mp-21187} |
| RD_716014920449_000 | computation | Reference Data From Materials Project: {formula:V3Ni(PO4)6,spaceGroup:R3,id:mp-775463} |
| RD_716015019668_000 | computation | Reference Data From Materials Project: {formula:TmTlRh2,spaceGroup:Fm-3m,id:mp-865288} |
| RD_716034963344_000 | computation | AlPt in AFLOW crystal prototype A3B5_oP16_55_ah_cgh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_716036095511_000 | computation | Reference Data From Materials Project: {formula:Ce2Bi5Rh3,spaceGroup:Ccm2_1,id:mp-606121} |
| RD_716048816626_000 | computation | Reference Data From Materials Project: {formula:Eu4Br6O,spaceGroup:P6_3mc,id:mp-559031} |
| RD_716058138832_000 | computation | Reference Data From Materials Project: {formula:ScSbPd,spaceGroup:F-43m,id:mp-569779} |
| RD_716074148386_000 | computation | Reference Data From Materials Project: {formula:Fe3PO7,spaceGroup:R3m,id:mp-18775} |
| RD_716091202462_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P6_1,id:mp-766670} |
| RD_716095843873_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(PO4)2,spaceGroup:P2_1/c,id:mp-765555} |
| RD_716113841077_000 | computation | NiTi in AFLOW crystal prototype A3B_hP16_194_gh_ac (Ni3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_716121060584_000 | computation | Reference Data From Materials Project: {formula:Rb2Be3Cd2F12,spaceGroup:P2_13,id:mp-13614} |
| RD_716128830876_000 | computation | Reference Data From Materials Project: {formula:Sr(SbO3)2,spaceGroup:C2/c,id:mp-675680} |
| RD_716144802181_000 | computation | Reference Data From Materials Project: {formula:P3RuO9,spaceGroup:C2/c,id:mp-558399} |
| RD_716147179592_000 | computation | Reference Data From Materials Project: {formula:CeZnPd,spaceGroup:Pmnb,id:mp-13381} |
| RD_716157752862_000 | computation | Intrinsic stacking fault energy (gamma_isf) fcc Ag at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_716168625234_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(PO4)2,spaceGroup:P2_1,id:mp-705031} |
| RD_716182398127_000 | computation | Reference Data From Materials Project: {formula:ErSiCu,spaceGroup:P6_3/mmc,id:mp-8122} |
| RD_716187456503_000 | computation | Reference Data From Materials Project: {formula:ErAg,spaceGroup:Pm-3m,id:mp-2621} |
| RD_716188551937_000 | computation | Reference Data From Materials Project: {formula:Mn(SbO3)2,spaceGroup:P321,id:mp-25043} |
| RD_716189904565_000 | computation | Reference Data From Materials Project: {formula:LiFe2(PO4)3,spaceGroup:P-1,id:mp-540117} |
| RD_716213931746_000 | computation | Reference Data From Materials Project: {formula:LiMo4(P2O11)2,spaceGroup:P-1,id:mp-585261} |
| RD_716215371706_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cmcm,id:mp-560973} |
| RD_716215420078_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Co3(CuO8)2,spaceGroup:Cm,id:mp-771073} |
| RD_716221998572_000 | computation | Reference Data From Materials Project: {formula:Ba5V3ClO12,spaceGroup:P6_3/m,id:mp-25789} |
| RD_716226176519_000 | computation | Reference Data From Materials Project: {formula:RbHoS2,spaceGroup:R-3m,id:mp-9366} |
| RD_716226887390_000 | computation | Reference Data From Materials Project: {formula:Np(SiPd)2,spaceGroup:I4/mmm,id:mp-9042} |
| RD_716239382480_000 | computation | Reference Data From Materials Project: {formula:Li2Sn(PO3)4,spaceGroup:C2/c,id:mp-863365} |
| RD_716298271629_000 | computation | Reference Data From Materials Project: {formula:Nd6Mo10O39,spaceGroup:C2/c,id:mp-578718} |
| RD_716299467382_000 | computation | Reference Data From Materials Project: {formula:Li3Bi(PO4)2,spaceGroup:C2/c,id:mp-760650} |
| RD_716325761411_000 | computation | Reference Data From Materials Project: {formula:Co3(PO4)2,spaceGroup:P2_1/c,id:mp-651271} |
| RD_716343726763_000 | computation | Reference Data From Materials Project: {formula:K4CO6,spaceGroup:P1,id:mp-675766} |
| RD_716347897308_000 | computation | Reference Data From Materials Project: {formula:Li8Fe7O15,spaceGroup:C2/m,id:mp-767292} |
| RD_716350299236_000 | computation | Reference Data From Materials Project: {formula:Li2AlCoO4,spaceGroup:Pmn2_1,id:mp-769760} |
| RD_716358521017_000 | computation | Reference Data From Materials Project: {formula:HfV2,spaceGroup:Fd-3m,id:mp-1043} |
| RD_716369308116_000 | computation | Reference Data From Materials Project: {formula:Tl(CoSe)2,spaceGroup:I4/mmm,id:mp-4475} |
| RD_716384285538_000 | computation | Reference Data From Materials Project: {formula:ScAlRh2,spaceGroup:Fm-3m,id:mp-867922} |
| RD_716386895695_000 | computation | Reference Data From Materials Project: {formula:NaZnSb,spaceGroup:P4/nmm,id:mp-4247} |
| RD_716402135500_000 | computation | Reference Data From Materials Project: {formula:Yb3(GePd)4,spaceGroup:Immm,id:mp-10415} |
| RD_716405717284_000 | computation | Reference Data From Materials Project: {formula:Ti2TcIr,spaceGroup:Fm-3m,id:mp-865840} |
| RD_716413158090_000 | computation | Reference Data From Materials Project: {formula:Li2Si6Cu2O15,spaceGroup:Cmce,id:mp-757870} |
| RD_716414245866_000 | computation | Reference Data From Materials Project: {formula:K2Ti(GeO3)3,spaceGroup:P-3c1,id:mp-680158} |
| RD_716421323231_000 | computation | Reference Data From Materials Project: {formula:Li2BiBO5,spaceGroup:P4/nmm,id:mp-768764} |
| RD_716425062580_000 | computation | Reference Data From Materials Project: {formula:Ba2(IrO3)3,spaceGroup:I23,id:mp-510508} |
| RD_716432834859_000 | computation | Reference Data From Materials Project: {formula:LuP,spaceGroup:Fm-3m,id:mp-10192} |
| RD_716434408477_000 | computation | Reference Data From Materials Project: {formula:Ti3Cr2Sb(PO4)6,spaceGroup:R3,id:mp-777259} |
| RD_716438285462_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:P2_1/c,id:mp-777678} |
| RD_716471638910_000 | computation | Reference Data From Materials Project: {formula:LiMnV(P2O7)2,spaceGroup:P1,id:mp-764480} |
| RD_716474383382_000 | computation | Reference Data From Materials Project: {formula:HfRh3,spaceGroup:Pm-3m,id:mp-1027} |
| RD_716488346594_000 | computation | Reference Data From Materials Project: {formula:YbPd2Pb,spaceGroup:Fm-3m,id:mp-865816} |
| RD_716489586620_000 | computation | Reference Data From Materials Project: {formula:Cu5Sn4,spaceGroup:P2_1/c,id:mp-845} |
| RD_716534490571_000 | computation | Reference Data From Materials Project: {formula:Ni(HO)2,spaceGroup:P3m1,id:mp-625072} |
| RD_716540983294_000 | computation | CdS in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_716550658756_000 | computation | Reference Data From Materials Project: {formula:Mg3Si2H4O9,spaceGroup:P31m,id:mp-23764} |
| RD_716554443295_000 | computation | Reference Data From Materials Project: {formula:CdAu,spaceGroup:P31m,id:mp-16886} |
| RD_716555520604_000 | computation | Reference Data From Materials Project: {formula:Dy(AlSi)2,spaceGroup:P-3m1,id:mp-7121} |
| RD_716562679263_000 | computation | Reference Data From Materials Project: {formula:BaP10,spaceGroup:Cmc2_1,id:mp-28035} |
| RD_716577937763_000 | computation | Reference Data From Materials Project: {formula:Bi12Rh12O41,spaceGroup:P3m1,id:mp-686044} |
| RD_716584197571_000 | computation | Reference Data From Materials Project: {formula:LiVPH2O5,spaceGroup:P2_1ab,id:mp-779915} |
| RD_716585694299_000 | computation | Reference Data From Materials Project: {formula:Lu2SiO5,spaceGroup:C2/c,id:mp-16969} |
| RD_716623812272_000 | computation | Cl 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_716627300245_000 | computation | Reference Data From Materials Project: {formula:Li9Cr3(WO4)7,spaceGroup:R3m,id:mp-778229} |
| RD_716695647329_000 | computation | Reference Data From Materials Project: {formula:SnPbO3,spaceGroup:Fd-3m,id:mp-504543} |
| RD_716700151805_000 | computation | Reference Data From Materials Project: {formula:CeNbO4,spaceGroup:I4_1/a,id:mp-557564} |
| RD_716713794748_000 | computation | Reference Data From Materials Project: {formula:VGaCo2,spaceGroup:Fm-3m,id:mp-22790} |
| RD_716716540199_000 | computation | Reference Data From Materials Project: {formula:Ac2CuGe,spaceGroup:Fm-3m,id:mp-862786} |
| RD_716722852590_000 | computation | Reference Data From Materials Project: {formula:Ti17(NO4)6,spaceGroup:C2cm,id:mp-779465} |
| RD_716731164982_000 | computation | Reference Data From Materials Project: {formula:LiTa3O8,spaceGroup:Pmnm,id:mp-559908} |
| RD_716742953709_000 | computation | Reference Data From Materials Project: {formula:Rh,spaceGroup:Fm-3m,id:mp-74} |
| RD_716748315219_000 | computation | Reference Data From Materials Project: {formula:NaInHg2,spaceGroup:Fm-3m,id:mp-865100} |
| RD_716767748257_000 | computation | CrO 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_716788481145_000 | computation | Reference Data From Materials Project: {formula:Sr4Nb2O9,spaceGroup:C2/c,id:mp-675416} |
| RD_716795953508_000 | computation | Reference Data From Materials Project: {formula:CNCl,spaceGroup:Pmmn,id:mp-27502} |
| RD_716796336803_000 | computation | Reference Data From Materials Project: {formula:Cs2PdC2,spaceGroup:P-3m1,id:mp-505824} |
| RD_716799849215_000 | computation | Reference Data From Materials Project: {formula:CaPH5O6,spaceGroup:Cc,id:mp-24389} |
| RD_716814185640_000 | computation | Cu in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_716823257840_000 | computation | Reference Data From Materials Project: {formula:Na3AsH18Se4O9,spaceGroup:P2_13,id:mp-23961} |
| RD_716844468194_000 | computation | Reference Data From Materials Project: {formula:La4(GeS4)3,spaceGroup:R3c,id:mp-650031} |
| RD_716849975161_000 | computation | Reference Data From Materials Project: {formula:YbLi2Ge,spaceGroup:Fm-3m,id:mp-865735} |
| RD_716859457989_000 | computation | Reference Data From Materials Project: {formula:Na2Bi5AuO11,spaceGroup:P4/mbm,id:mp-557830} |
| RD_716860659266_000 | computation | Reference Data From Materials Project: {formula:VF4,spaceGroup:Pc,id:mp-765233} |
| RD_716880584174_000 | computation | Reference Data From Materials Project: {formula:Dy2In,spaceGroup:P6_3/mmc,id:mp-21351} |
| RD_716940877598_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_716944252095_000 | computation | Reference Data From Materials Project: {formula:Li6FeO5F,spaceGroup:P1,id:mp-764903} |
| RD_716946976621_000 | computation | Reference Data From Materials Project: {formula:Ba2CdS3,spaceGroup:Pmnb,id:mp-18309} |
| RD_716993079175_000 | computation | Reference Data From Materials Project: {formula:YbTl2Cd,spaceGroup:Fm-3m,id:mp-866002} |
| RD_717011553260_000 | computation | Reference Data From Materials Project: {formula:Ce2Te4O11,spaceGroup:C2/c,id:mp-31248} |
| RD_717012417888_000 | computation | Reference Data From Materials Project: {formula:HfGa2Co,spaceGroup:I4mm,id:mp-21660} |
| RD_717016506048_000 | computation | Reference Data From Materials Project: {formula:LiSbO2,spaceGroup:C2/c,id:mp-755703} |
| RD_717041576960_000 | computation | CoTi 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_717052991485_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Pressure assumed to be standard; |
| RD_717060032725_000 | computation | Reference Data From Materials Project: {formula:MgSO4,spaceGroup:Ccmm,id:mp-7572} |
| RD_717061040759_000 | computation | Reference Data From Materials Project: {formula:MnPbO3,spaceGroup:Pm-3m,id:mp-37214} |
| RD_717071676024_000 | computation | Reference Data From Materials Project: {formula:Li8BiS6,spaceGroup:R-3,id:mp-756213} |
| RD_717079776511_000 | computation | Reference Data From Materials Project: {formula:Cs2Mn3S4,spaceGroup:Icma,id:mp-2884} |
| RD_717084563112_000 | computation | Reference Data From Materials Project: {formula:Bi8AsAuCl9,spaceGroup:P2_1/c,id:mp-570053} |
| RD_717097731853_000 | computation | Reference Data From Materials Project: {formula:NiMoP,spaceGroup:P-62m,id:mp-7632} |
| RD_717105738375_000 | computation | Reference Data From Materials Project: {formula:LiZr2Re,spaceGroup:Fm-3m,id:mp-865872} |
| RD_717138197750_000 | computation | Reference Data From Materials Project: {formula:LiVFeO4,spaceGroup:Imma,id:mp-773535} |
| RD_717151087770_000 | computation | Reference Data From Materials Project: {formula:PbSeO3,spaceGroup:P2_1/m,id:mp-20716} |
| RD_717194284169_000 | computation | Reference Data From Materials Project: {formula:Ba3Nb2ZnO9,spaceGroup:P-3m1,id:mp-7249} |
| RD_717203740023_000 | computation | Reference Data From Materials Project: {formula:Li2Cr5O12,spaceGroup:Pbcn,id:mp-773797} |
| RD_717207375900_000 | computation | Reference Data From Materials Project: {formula:Pd,spaceGroup:Fm-3m,id:mp-2} |
| RD_717227362279_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(CO3)4,spaceGroup:P2_1,id:mp-762889} |
| RD_717232975032_000 | computation | Reference Data From Materials Project: {formula:BaSrSn,spaceGroup:F-43m,id:mp-962062} |
| RD_717235968301_000 | computation | Reference Data From Materials Project: {formula:Li14Cr9(P2O7)8,spaceGroup:P-1,id:mp-762949} |
| RD_717238793271_000 | computation | Reference Data From Materials Project: {formula:NaCdAs,spaceGroup:Pmnb,id:mp-7378} |
| RD_717252375831_000 | computation | Reference Data From Materials Project: {formula:Li2SiCuO4,spaceGroup:Pna2_1,id:mp-758743} |
| RD_717252419586_000 | computation | Reference Data From Materials Project: {formula:Al2Re3B,spaceGroup:Fd-3m,id:mp-18503} |
| RD_717260831919_000 | computation | Reference Data From Materials Project: {formula:Mg3Al9FeSi5,spaceGroup:P-62m,id:mp-7062} |
| RD_717261598722_000 | computation | Reference Data From Materials Project: {formula:TbCuPb,spaceGroup:P6_3mc,id:mp-20290} |
| RD_717281256805_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763127} |
| RD_717284736559_000 | computation | Reference Data From Materials Project: {formula:GdMgPd,spaceGroup:P-62m,id:mp-20332} |
| RD_717296173565_000 | computation | Reference Data From Materials Project: {formula:TaTlO3,spaceGroup:Fd-3m,id:mp-756933} |
| RD_717300803385_000 | computation | Reference Data From Materials Project: {formula:U3Co4Ge7,spaceGroup:I4/mmm,id:mp-20462} |
| RD_717325553148_000 | computation | Reference Data From Materials Project: {formula:SrSi2,spaceGroup:P4_332,id:mp-496} |
| RD_717327379204_000 | computation | Reference Data From Materials Project: {formula:ErInCu2,spaceGroup:Fm-3m,id:mp-4552} |
| RD_717327803510_000 | computation | Reference Data From Materials Project: {formula:Gd3CCl3,spaceGroup:I4_132,id:mp-28133} |
| RD_717334521255_000 | computation | Reference Data From Materials Project: {formula:GaGeS4,spaceGroup:Cc,id:mp-675437} |
| RD_717339127924_000 | computation | Reference Data From Materials Project: {formula:HfCr2,spaceGroup:P6_3/mmc,id:mp-569624} |
| RD_717357582458_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2Ni3Sn3O16,spaceGroup:P1,id:mp-775337} |
| RD_717401961553_000 | computation | Reference Data From Materials Project: {formula:La2(SeO3)3,spaceGroup:Pbnm,id:mp-4350} |
| RD_717402918053_000 | computation | Reference Data From Materials Project: {formula:YbInPd2,spaceGroup:Fm-3m,id:mp-865771} |
| RD_717410222645_000 | computation | Reference Data From Materials Project: {formula:La2Pd2O5,spaceGroup:P4_2/m,id:mp-560340} |
| RD_717419432219_000 | computation | Reference Data From Materials Project: {formula:NdInAu,spaceGroup:P-62m,id:mp-621362} |
| RD_717428538724_000 | computation | Reference Data From Materials Project: {formula:TaInRu2,spaceGroup:Fm-3m,id:mp-867958} |
| RD_717430416958_000 | computation | Reference Data From Materials Project: {formula:DySi2Rh3,spaceGroup:P6/mmm,id:mp-30621} |
| RD_717456793135_000 | computation | Reference Data From Materials Project: {formula:SrAl2(SiO4)2,spaceGroup:C2/c,id:mp-657543} |
| RD_717457780935_000 | computation | Reference Data From Materials Project: {formula:La4CuO8,spaceGroup:Cmmm,id:mp-772213} |
| RD_717464146111_000 | computation | Reference Data From Materials Project: {formula:Pb3O4,spaceGroup:P4_2/mbc,id:mp-22633} |
| RD_717492309122_000 | computation | Reference Data From Materials Project: {formula:Na5CoHO4,spaceGroup:Pnma,id:mp-776861} |
| RD_717499570576_000 | computation | Reference Data From Materials Project: {formula:SrGaSn,spaceGroup:P6_3/mmc,id:mp-8914} |
| RD_717500632193_000 | computation | Reference Data From Materials Project: {formula:BF3,spaceGroup:P2_1/c,id:mp-558149} |
| RD_717501885109_000 | computation | Reference Data From Materials Project: {formula:Li8MnO6,spaceGroup:P6_3cm,id:mp-771075} |
| RD_717513613721_000 | computation | Reference Data From Materials Project: {formula:Tc,spaceGroup:P6_3/mmc,id:mp-113} |
| RD_717521532818_000 | computation | Reference Data From Materials Project: {formula:LiMn3O6,spaceGroup:Cc,id:mp-762404} |
| RD_717543196866_000 | computation | Reference Data From Materials Project: {formula:Li2AlFeO4,spaceGroup:Pbn2_1,id:mp-770707} |
| RD_717582196526_000 | computation | Reference Data From Materials Project: {formula:Ca(SbO3)2,spaceGroup:P-31m,id:mp-9125} |
| RD_717587458491_000 | computation | Reference Data From Materials Project: {formula:Tm2TeO2,spaceGroup:P-3m1,id:mp-754827} |
| RD_717628406527_000 | computation | Reference Data From Materials Project: {formula:Ag4P2S7,spaceGroup:C2/c,id:mp-27482} |
| RD_717650289155_000 | computation | AlV in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_717659650686_000 | computation | Reference Data From Materials Project: {formula:CsUAgSe3,spaceGroup:Cmcm,id:mp-510662} |
| RD_717671568580_000 | computation | Reference Data From Materials Project: {formula:MnFeH4O2F5,spaceGroup:Ibmm,id:mp-541122} |
| RD_717677671978_000 | computation | Reference Data From Materials Project: {formula:K2CoCl4,spaceGroup:P2_1cn,id:mp-23515} |
| RD_717682583650_000 | computation | Reference Data From Materials Project: {formula:Si5Ir3,spaceGroup:P2_1/c,id:mp-2084} |
| RD_717710704965_000 | computation | Reference Data From Materials Project: {formula:LuAl3(PbO4)2,spaceGroup:Pn-3m,id:mp-14760} |
| RD_717715719055_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:P-1,id:mp-561513} |
| RD_717716118187_000 | computation | Reference Data From Materials Project: {formula:TlCl,spaceGroup:Fm-3m,id:mp-569639} |
| RD_717722028894_000 | computation | Reference Data From Materials Project: {formula:ThSnPd2,spaceGroup:Fm-3m,id:mp-865677} |
| RD_717725470056_000 | computation | Reference Data From Materials Project: {formula:Li5Cr3FeO8,spaceGroup:R-3m,id:mp-763916} |
| RD_717766090708_000 | computation | Reference Data From Materials Project: {formula:Cs2TiS3,spaceGroup:Cmcm,id:mp-3247} |
| RD_717770391219_000 | computation | Reference Data From Materials Project: {formula:Ag7Te4,spaceGroup:P6/mmm,id:mp-28228} |
| RD_717789943599_000 | computation | Reference Data From Materials Project: {formula:Cs2ZrF6,spaceGroup:P-3m1,id:mp-7903} |
| RD_717790411822_000 | computation | Reference Data From Materials Project: {formula:Ba(CdAs)2,spaceGroup:P-3m1,id:mp-8281} |
| RD_717791116889_000 | computation | Reference Data From Materials Project: {formula:ScNbOs2,spaceGroup:Fm-3m,id:mp-867786} |
| RD_717829907247_000 | computation | Reference Data From Materials Project: {formula:NaH2N,spaceGroup:Fddd,id:mp-632394} |
| RD_717830511599_000 | computation | Reference Data From Materials Project: {formula:CeBPt4,spaceGroup:P6/mmm,id:mp-20051} |
| RD_717840609394_000 | computation | Reference Data From Materials Project: {formula:Os(CO)4,spaceGroup:P2_1/c,id:mp-640748} |
| RD_717842198168_000 | computation | Reference Data From Materials Project: {formula:Co21(SnB3)2,spaceGroup:Fm-3m,id:mp-542739} |