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_655200919668_000 | computation | Reference Data From Materials Project: {formula:Na3Mg3In(SO4)6,spaceGroup:P1,id:mp-532701} |
| RD_655205704288_000 | computation | Reference Data From Materials Project: {formula:PbI2,spaceGroup:P3m1,id:mp-580202} |
| RD_655233489118_000 | computation | Reference Data From Materials Project: {formula:LiF,spaceGroup:Fm-3m,id:mp-1138} |
| RD_655252948812_000 | computation | Reference Data From Materials Project: {formula:YbPb3,spaceGroup:Pm-3m,id:mp-21430} |
| RD_655255291798_000 | computation | Reference Data From Materials Project: {formula:Li2V3(P2O7)2,spaceGroup:P2_1/c,id:mp-32435} |
| RD_655255355935_000 | computation | Reference Data From Materials Project: {formula:Mn2O3F,spaceGroup:C2/m,id:mp-779352} |
| RD_655255971724_000 | computation | Reference Data From Materials Project: {formula:NbSi2,spaceGroup:P6_222,id:mp-2478} |
| RD_655260226522_000 | computation | Reference Data From Materials Project: {formula:CaTa2O6,spaceGroup:Pcmn,id:mp-18229} |
| RD_655267864366_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2P2(CO7)2,spaceGroup:P2_1/m,id:mp-770317} |
| RD_655287249889_000 | computation | Reference Data From Materials Project: {formula:YbSnPt,spaceGroup:P-62m,id:mp-22779} |
| RD_655288978636_000 | computation | Reference Data From Materials Project: {formula:DyAgSn,spaceGroup:P6_3mc,id:mp-21198} |
| RD_655311019887_000 | computation | Reference Data From Materials Project: {formula:LiFe2OF3,spaceGroup:Imm2,id:mp-851047} |
| RD_655347125169_000 | computation | Reference Data From Materials Project: {formula:ZrB2,spaceGroup:P6/mmm,id:mp-1472} |
| RD_655355697625_000 | computation | Reference Data From Materials Project: {formula:SnSO4,spaceGroup:P2_1/c,id:mp-645709} |
| RD_655395276897_000 | computation | Reference Data From Materials Project: {formula:H4N2O3,spaceGroup:P-42_1m,id:mp-632734} |
| RD_655407519937_000 | computation | Reference Data From Materials Project: {formula:SiP,spaceGroup:F-43m,id:mp-8097} |
| RD_655429027028_000 | computation | Reference Data From Materials Project: {formula:RbCaCO3F,spaceGroup:P-62m,id:mp-867757} |
| RD_655445508409_000 | computation | Reference Data From Materials Project: {formula:Ga(MoSe2)4,spaceGroup:R3m,id:mp-567394} |
| RD_655462766604_000 | computation | Reference Data From Materials Project: {formula:BaZrO3,spaceGroup:Pm-3m,id:mp-3834} |
| RD_655482736870_000 | computation | Reference Data From Materials Project: {formula:Tl4Mo(CN)8,spaceGroup:C2/c,id:mp-654165} |
| RD_655491690402_000 | computation | Reference Data From Materials Project: {formula:Sm(SiPt)2,spaceGroup:P4/nmm,id:mp-10298} |
| RD_655519091286_000 | computation | Reference Data From Materials Project: {formula:Dy2TlAg,spaceGroup:Fm-3m,id:mp-866008} |
| RD_655562506996_000 | computation | FeW in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_655574057167_000 | computation | Reference Data From Materials Project: {formula:AlFe2Mo,spaceGroup:Fm-3m,id:mp-672259} |
| RD_655605284831_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO3)5,spaceGroup:Pc,id:mp-31961} |
| RD_655612502700_000 | computation | Reference Data From Materials Project: {formula:Li3Bi3P8O29,spaceGroup:C2/c,id:mp-778111} |
| RD_655621239589_000 | computation | Reference Data From Materials Project: {formula:Li6MnV3(PO4)6,spaceGroup:P2_1,id:mp-778914} |
| RD_655630021195_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_130967909996_000 and ClusterEnergyAndForces_6atom_Si__TE_130967909996_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_655641695098_000 | computation | Reference Data From Materials Project: {formula:NaPr2S2O8F3,spaceGroup:C2/c,id:mp-560673} |
| RD_655647972041_000 | computation | Reference Data From Materials Project: {formula:Hg3(TeBr)2,spaceGroup:I2_13,id:mp-27853} |
| RD_655666746267_000 | computation | Reference Data From Materials Project: {formula:Ti2Be17,spaceGroup:R-3m,id:mp-12648} |
| RD_655675032353_000 | computation | Reference Data From Materials Project: {formula:ErRh5,spaceGroup:P6/mmm,id:mp-1805} |
| RD_655684994238_000 | computation | Reference Data From Materials Project: {formula:AcTlAu2,spaceGroup:Fm-3m,id:mp-865952} |
| RD_655694520564_000 | computation | Reference Data From Materials Project: {formula:YS,spaceGroup:Fm-3m,id:mp-1534} |
| RD_655696950963_000 | computation | Reference Data From Materials Project: {formula:HSO3F,spaceGroup:P2_12_12_1,id:mp-643794} |
| RD_655710347492_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-764843} |
| RD_655717626984_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_333961920502_000 and ClusterEnergyAndForces_4atom_Si__TE_333961920502_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_655725688324_000 | computation | Reference Data From Materials Project: {formula:PuSi6H54(C6N)3,spaceGroup:P31c,id:mp-686427} |
| RD_655727580794_000 | computation | Ca in AFLOW crystal prototype A_tI8_140_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_655732638181_000 | computation | Reference Data From Materials Project: {formula:SiH17S3N5,spaceGroup:P-1,id:mp-557080} |
| RD_655764658378_000 | computation | Reference Data From Materials Project: {formula:Li5Mn3(NiO5)2,spaceGroup:P-1,id:mp-773349} |
| RD_655776781125_000 | computation | Reference Data From Materials Project: {formula:Si2HgTe,spaceGroup:Fm-3m,id:mp-631331} |
| RD_655812181265_000 | computation | Reference Data From Materials Project: {formula:CsAg(NO3)2,spaceGroup:C2/m,id:mp-558217} |
| RD_655826179940_000 | computation | Reference Data From Materials Project: {formula:Ca2ZnRh,spaceGroup:Fm-3m,id:mp-867854} |
| RD_655836975774_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P1,id:mp-31871} |
| RD_655867781206_000 | computation | Reference Data From Materials Project: {formula:Nb6Co16Ge7,spaceGroup:Fm-3m,id:mp-580140} |
| RD_655892660025_000 | computation | Reference Data From Materials Project: {formula:Ca3N2,spaceGroup:Pbna,id:mp-568293} |
| RD_655898384008_000 | computation | Reference Data From Materials Project: {formula:KMnF3,spaceGroup:I4/mcm,id:mp-555359} |
| RD_655900837980_000 | computation | Reference Data From Materials Project: {formula:Fe11O12,spaceGroup:P-1,id:mp-705417} |
| RD_655901402457_000 | computation | Reference Data From Materials Project: {formula:NaNd2RuO6,spaceGroup:P2_1/c,id:mp-11892} |
| RD_655915092810_000 | computation | Reference Data From Materials Project: {formula:NaCN,spaceGroup:Im2m,id:mp-38222} |
| RD_655927713141_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2S3,spaceGroup:P2_1/c,id:mp-757098} |
| RD_655935185581_000 | computation | Reference Data From Materials Project: {formula:Ce7C3I10,spaceGroup:P-1,id:mp-568922} |
| RD_655940550052_000 | computation | Reference Data From Materials Project: {formula:HfAlPt,spaceGroup:P-62c,id:mp-571619} |
| RD_655951911753_000 | computation | Reference Data From Materials Project: {formula:NaPO3,spaceGroup:P2_1/c,id:mp-558192} |
| RD_655998683372_000 | computation | Reference Data From Materials Project: {formula:Sc2P7Ru12,spaceGroup:P-6,id:mp-17042} |
| RD_656014565557_000 | computation | Reference Data From Materials Project: {formula:K6Ba2CaU6O24,spaceGroup:Cmme,id:mp-691065} |
| RD_656050317913_000 | computation | Reference Data From Materials Project: {formula:V3O5F,spaceGroup:P-1,id:mp-849699} |
| RD_656057699084_000 | computation | Reference Data From Materials Project: {formula:Nd2MnCoO6,spaceGroup:P2_1/c,id:mp-19336} |
| RD_656073970900_000 | computation | Reference Data From Materials Project: {formula:SrHg2(ClO)2,spaceGroup:P2_1/c,id:mp-554351} |
| RD_656075644414_000 | computation | Reference Data From Materials Project: {formula:Li2Si3Ni2O9,spaceGroup:P3_2,id:mp-761647} |
| RD_656083384078_000 | computation | Reference Data From Materials Project: {formula:Tb3Cs2Li14O14,spaceGroup:Immm,id:mp-8711} |
| RD_656088869262_000 | computation | Reference Data From Materials Project: {formula:LiAg3O2,spaceGroup:Imcb,id:mp-27227} |
| RD_656097819583_000 | computation | Reference Data From Materials Project: {formula:TbBi2BrO4,spaceGroup:P4/mmm,id:mp-549475} |
| RD_656099692520_000 | computation | Reference Data From Materials Project: {formula:LiHoAu2,spaceGroup:Fm-3m,id:mp-862722} |
| RD_656099784130_000 | computation | Reference Data From Materials Project: {formula:HoB2,spaceGroup:P6/mmm,id:mp-2267} |
| RD_656100927164_000 | computation | Reference Data From Materials Project: {formula:EuSnP,spaceGroup:P4/nmm,id:mp-19794} |
| RD_656105596031_000 | computation | Reference Data From Materials Project: {formula:MnH4(OF2)2,spaceGroup:C2/c,id:mp-772667} |
| RD_656116507011_000 | computation | Reference Data From Materials Project: {formula:NaLiV2O6,spaceGroup:P1,id:mp-769511} |
| RD_656120689575_000 | computation | Reference Data From Materials Project: {formula:LiMg2Ge,spaceGroup:Fm-3m,id:mp-30079} |
| RD_656132516116_000 | computation | Reference Data From Materials Project: {formula:Tb6Cs2Te7N2,spaceGroup:Cm,id:mp-646007} |
| RD_656141017345_000 | computation | Reference Data From Materials Project: {formula:MnZn3,spaceGroup:Pm-3m,id:mp-11504} |
| RD_656163389461_000 | computation | Reference Data From Materials Project: {formula:Sr2LiPt,spaceGroup:Fm-3m,id:mp-862745} |
| RD_656173448693_000 | computation | Reference Data From Materials Project: {formula:La12Cu6O25,spaceGroup:C2,id:mp-757399} |
| RD_656177297785_000 | computation | Reference Data From Materials Project: {formula:Na3TmSi2O7,spaceGroup:P6_3,id:mp-555421} |
| RD_656178941526_000 | computation | Reference Data From Materials Project: {formula:Sr2CuCO5,spaceGroup:I4/m,id:mp-6312} |
| RD_656180063308_000 | computation | Reference Data From Materials Project: {formula:Ho3Mn3Ga2Si,spaceGroup:P-62m,id:mp-567416} |
| RD_656207582278_000 | computation | Reference Data From Materials Project: {formula:H10C3S3N,spaceGroup:P2/c,id:mp-558354} |
| RD_656242712431_000 | computation | Reference Data From Materials Project: {formula:Li3Nb4VO12,spaceGroup:P1,id:mp-765810} |
| RD_656264497786_000 | computation | Reference Data From Materials Project: {formula:Nd13Cd58,spaceGroup:P6_3/mmc,id:mp-581958} |
| RD_656300406678_000 | computation | Reference Data From Materials Project: {formula:Li3Fe9O5F11,spaceGroup:P1,id:mp-853266} |
| RD_656301712807_000 | computation | Reference Data From Materials Project: {formula:CoPO4,spaceGroup:Pn2_1a,id:mp-689940} |
| RD_656309609940_000 | computation | Reference Data From Materials Project: {formula:Zn(Bi3O5)4,spaceGroup:I23,id:mp-28402} |
| RD_656314263112_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2O7,spaceGroup:P-1,id:mp-771466} |
| RD_656321248220_000 | computation | Reference Data From Materials Project: {formula:Al6Re,spaceGroup:Cmcm,id:mp-16528} |
| RD_656331084239_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_656414026872_000 | computation | Reference Data From Materials Project: {formula:Ba3NaTaO6,spaceGroup:R-3c,id:mp-8961} |
| RD_656420944426_000 | computation | Reference Data From Materials Project: {formula:Zn(InS2)2,spaceGroup:P3m1,id:mp-22253} |
| RD_656429099317_000 | computation | Reference Data From Materials Project: {formula:SbRh,spaceGroup:Pmnb,id:mp-20619} |
| RD_656435098269_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P6_422,id:mp-759334} |
| RD_656437585793_000 | computation | Reference Data From Materials Project: {formula:CaBiB,spaceGroup:F-43m,id:mp-631550} |
| RD_656458063123_000 | computation | Reference Data From Materials Project: {formula:TbBr,spaceGroup:R-3m,id:mp-27924} |
| RD_656485703725_000 | computation | Reference Data From Materials Project: {formula:EuZn2,spaceGroup:Imcm,id:mp-681} |
| RD_656488732502_000 | computation | Reference Data From Materials Project: {formula:CeFeO3,spaceGroup:Pbnm,id:mp-776515} |
| RD_656494051949_000 | computation | Reference Data From Materials Project: {formula:K8Li9Mn4O16,spaceGroup:P1,id:mp-763768} |
| RD_656505941283_000 | computation | Reference Data From Materials Project: {formula:Li11TiSb5,spaceGroup:Cm,id:mp-677323} |
| RD_656512631709_000 | computation | Reference Data From Materials Project: {formula:Li5Mn5O12,spaceGroup:P1,id:mp-762420} |
| RD_656526884268_000 | computation | Reference Data From Materials Project: {formula:GaCuO2,spaceGroup:P6_3/mmc,id:mp-11019} |
| RD_656530026165_000 | computation | Reference Data From Materials Project: {formula:Be2C,spaceGroup:Fm-3m,id:mp-1569} |
| RD_656538358908_000 | computation | Reference Data From Materials Project: {formula:Pr(HO)3,spaceGroup:P6_3/m,id:mp-625447} |
| RD_656557159549_000 | computation | Reference Data From Materials Project: {formula:U3Se5,spaceGroup:Pcmn,id:mp-669684} |
| RD_656560514959_000 | computation | Unstable stacking energy (gamma_us) fcc Pb at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_656561234008_000 | computation | Reference Data From Materials Project: {formula:NOF,spaceGroup:P2_12_12_1,id:mp-29966} |
| RD_656582522125_000 | computation | Reference Data From Materials Project: {formula:DyAl3,spaceGroup:Pm-3m,id:mp-567589} |
| RD_656587624617_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2Fe3O10,spaceGroup:P-1,id:mp-762694} |
| RD_656588433865_000 | computation | Reference Data From Materials Project: {formula:Si2Ag6O7,spaceGroup:C2/m,id:mp-560584} |
| RD_656602643174_000 | computation | Reference Data From Materials Project: {formula:DyNiSb,spaceGroup:F-43m,id:mp-4510} |
| RD_656609492229_000 | computation | Reference Data From Materials Project: {formula:Co3Ag2(P2O7)2,spaceGroup:P-1,id:mp-542160} |
| RD_656620251566_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:I-4,id:mp-764338} |
| RD_656630765229_000 | computation | Reference Data From Materials Project: {formula:CeB2Ru3,spaceGroup:P6/mmm,id:mp-5940} |
| RD_656638117051_000 | computation | Reference Data From Materials Project: {formula:FeTeS2N2Cl5,spaceGroup:P2_1/c,id:mp-638705} |
| RD_656643938053_000 | computation | SZn in AFLOW crystal prototype AB_hR16_160_8a_8a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_656649217259_000 | computation | Reference Data From Materials Project: {formula:KPr3Te8,spaceGroup:P2_1/c,id:mp-567710} |
| RD_656672054096_000 | computation | Reference Data From Materials Project: {formula:LiNd2HO3,spaceGroup:Immm,id:mp-24150} |
| RD_656689993691_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P-1,id:mp-780194} |
| RD_656713163319_000 | computation | Reference Data From Materials Project: {formula:KCu2P2H3(O4F)2,spaceGroup:C2/m,id:mp-642804} |
| RD_656735219575_000 | computation | Reference Data From Materials Project: {formula:La10S14O,spaceGroup:I4_1/acd,id:mp-561194} |
| RD_656737294176_000 | computation | Reference Data From Materials Project: {formula:Co6O7F5,spaceGroup:C2mm,id:mp-780856} |
| RD_656754927131_000 | computation | Reference Data From Materials Project: {formula:MnP2H36C12N6(ClO)2,spaceGroup:C2/c,id:mp-743961} |
| RD_656758450617_000 | computation | Reference Data From Materials Project: {formula:Mg(ScGa)2,spaceGroup:P4/mbm,id:mp-13570} |
| RD_656763830180_000 | computation | Reference Data From Materials Project: {formula:ZrSiRu,spaceGroup:P-62m,id:mp-7544} |
| RD_656776005064_000 | computation | Reference Data From Materials Project: {formula:NpSi3,spaceGroup:Pm-3m,id:mp-20425} |
| RD_656804163041_000 | computation | Reference Data From Materials Project: {formula:Cr3O,spaceGroup:R-3c,id:mp-714896} |
| RD_656844269363_000 | computation | Reference Data From Materials Project: {formula:Pm3Ge,spaceGroup:Pm-3m,id:mp-862731} |
| RD_656870410674_000 | computation | Reference Data From Materials Project: {formula:Mg3ZnO4,spaceGroup:Cmmm,id:mp-753315} |
| RD_656870834568_000 | computation | Reference Data From Materials Project: {formula:LiVCrP2(O4F)2,spaceGroup:P1,id:mp-765118} |
| RD_656872238189_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(SiO4)2,spaceGroup:P1,id:mp-763739} |
| RD_656887920180_000 | computation | Reference Data From Materials Project: {formula:V2Ni(TeO5)2,spaceGroup:P-1,id:mp-566026} |
| RD_656893960767_000 | computation | Reference Data From Materials Project: {formula:Al(IO3)3,spaceGroup:P6_3,id:mp-555903} |
| RD_656914235459_000 | computation | Reference Data From Materials Project: {formula:Yb2O3,spaceGroup:Ia3,id:mp-2814} |
| RD_656918554168_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_656926639206_000 | computation | Reference Data From Materials Project: {formula:Li4Fe(TeO4)3,spaceGroup:P1,id:mp-777889} |
| RD_656932874250_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_656934499589_000 | computation | Reference Data From Materials Project: {formula:Co6OF11,spaceGroup:Cm,id:mp-762910} |
| RD_656942395878_000 | computation | Reference Data From Materials Project: {formula:K3Al2(PO4)3,spaceGroup:P2_1nb,id:mp-560629} |
| RD_656945989694_000 | computation | Reference Data From Materials Project: {formula:CoH4(BrO)2,spaceGroup:C2/m,id:mp-25475} |
| RD_656965158039_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2(PO4)3,spaceGroup:Cc,id:mp-697753} |
| RD_656993727287_000 | computation | Reference Data From Materials Project: {formula:Fe3Se4,spaceGroup:P-1,id:mp-684963} |
| RD_656999007828_000 | computation | Reference Data From Materials Project: {formula:Sr3Hg2,spaceGroup:P4/mbm,id:mp-13427} |
| RD_657006152512_000 | computation | Reference Data From Materials Project: {formula:SmCuO3,spaceGroup:Pnma,id:mp-770767} |
| RD_657025824702_000 | computation | Reference Data From Materials Project: {formula:Cu3SbS3,spaceGroup:P2_12_12_1,id:mp-17691} |
| RD_657053885710_000 | computation | Reference Data From Materials Project: {formula:Y2O3,spaceGroup:R-3c,id:mp-754759} |
| RD_657060618722_000 | computation | Reference Data From Materials Project: {formula:Rb5HfFe(MoO4)6,spaceGroup:P6_3,id:mp-647350} |
| RD_657076320668_000 | computation | Reference Data From Materials Project: {formula:CsFeI4,spaceGroup:P2_1/c,id:mp-568620} |
| RD_657099235028_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2P2(CO7)2,spaceGroup:P-1,id:mp-769528} |
| RD_657102428151_000 | computation | Reference Data From Materials Project: {formula:Sr3Al2Cl2O5,spaceGroup:P2_12_12_1,id:mp-559224} |
| RD_657119118539_000 | computation | Reference Data From Materials Project: {formula:Ag3CS(NO2)3,spaceGroup:P-1,id:mp-562248} |
| RD_657128193128_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764657} |
| RD_657131825629_000 | computation | Reference Data From Materials Project: {formula:PH7N2O3,spaceGroup:P2_1/c,id:mp-707905} |
| RD_657156990100_000 | computation | Reference Data From Materials Project: {formula:BaLa2MnS5,spaceGroup:I4/mcm,id:mp-6770} |
| RD_657180461340_000 | computation | Reference Data From Materials Project: {formula:Er4Ga16Co3,spaceGroup:P4/mmm,id:mp-862806} |
| RD_657180677564_000 | computation | Reference Data From Materials Project: {formula:BaAl2O4,spaceGroup:P6_3,id:mp-4202} |
| RD_657211114075_000 | computation | Reference Data From Materials Project: {formula:SrBr2,spaceGroup:Pmcn,id:mp-567744} |
| RD_657242036921_000 | computation | Reference Data From Materials Project: {formula:Li4V2Si(PO6)2,spaceGroup:Cc,id:mp-770190} |
| RD_657272956180_000 | computation | Reference Data From Materials Project: {formula:YLu3,spaceGroup:P6_3/mmc,id:mp-865596} |
| RD_657312615379_000 | computation | Reference Data From Materials Project: {formula:UHg3(TeCl3)2,spaceGroup:P2_1/c,id:mp-567543} |
| RD_657337213150_000 | computation | Reference Data From Materials Project: {formula:Dy2WO6,spaceGroup:C2/c,id:mp-782639} |
| RD_657345119435_000 | computation | Reference Data From Materials Project: {formula:Pr7Al7Co6,spaceGroup:P4/mbm,id:mp-5711} |
| RD_657352273419_000 | computation | Reference Data From Materials Project: {formula:RbRuH18N6(ClO2)4,spaceGroup:R-3,id:mp-24680} |
| RD_657355832796_000 | computation | Reference Data From Materials Project: {formula:YbK2Ti(PO4)3,spaceGroup:P1,id:mp-686253} |
| RD_657362379411_000 | computation | Reference Data From Materials Project: {formula:Si2Sn2O7,spaceGroup:P-1,id:mp-769046} |
| RD_657368968344_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4SnO8,spaceGroup:C2/m,id:mp-771099} |
| RD_657373512070_000 | computation | Reference Data From Materials Project: {formula:VO2,spaceGroup:Pnam,id:mp-777479} |
| RD_657381396353_000 | computation | Reference Data From Materials Project: {formula:NaSmSe2O7,spaceGroup:P2_1/c,id:mp-559160} |
| RD_657388239009_000 | computation | Reference Data From Materials Project: {formula:BaCa2I6,spaceGroup:P4_2/mnm,id:mp-754572} |
| RD_657413024349_000 | computation | Reference Data From Materials Project: {formula:TaMnRu2,spaceGroup:Fm-3m,id:mp-867811} |
| RD_657431371213_000 | computation | Reference Data From Materials Project: {formula:LiCa2Hg,spaceGroup:Fm-3m,id:mp-867210} |
| RD_657438937146_000 | computation | Reference Data From Materials Project: {formula:UC,spaceGroup:Fm-3m,id:mp-2489} |
| RD_657485288204_000 | computation | Reference Data From Materials Project: {formula:Cd7(P2Cl3)2,spaceGroup:Pa3,id:mp-23476} |
| RD_657488081298_000 | computation | Reference Data From Materials Project: {formula:YbPmHg2,spaceGroup:Fm-3m,id:mp-865911} |
| RD_657506926327_000 | computation | Reference Data From Materials Project: {formula:Na3(VSe2)5,spaceGroup:P1,id:mp-675310} |
| RD_657508161778_000 | computation | Reference Data From Materials Project: {formula:Rb2Cd3Se4,spaceGroup:Pcmn,id:mp-16818} |
| RD_657520656155_000 | computation | Reference Data From Materials Project: {formula:Na10Mn2O9,spaceGroup:P1,id:mp-778825} |
| RD_657526993241_000 | computation | Reference Data From Materials Project: {formula:Li4V3Cr2Sn3O16,spaceGroup:P1,id:mp-777461} |
| RD_657553882330_000 | computation | Reference Data From Materials Project: {formula:NdCoO3,spaceGroup:Pm-3m,id:mp-24851} |
| RD_657570212964_000 | computation | P in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_657571938211_000 | computation | Reference Data From Materials Project: {formula:Ca7Au3,spaceGroup:Pcab,id:mp-30369} |
| RD_657596071468_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_657597952435_000 | computation | Reference Data From Materials Project: {formula:Ba4Al5,spaceGroup:P6_3/mmc,id:mp-2631} |
| RD_657621498319_000 | computation | Reference Data From Materials Project: {formula:BaGeO3,spaceGroup:P2_12_12_1,id:mp-13863} |
| RD_657632463801_000 | computation | Reference Data From Materials Project: {formula:Li4TiNi5(PO4)6,spaceGroup:P1,id:mp-770943} |
| RD_657650860938_000 | computation | Reference Data From Materials Project: {formula:In6Ga2PtO8,spaceGroup:Fm-3m,id:mp-21084} |
| RD_657672998499_000 | computation | Reference Data From Materials Project: {formula:TaTlS3,spaceGroup:Pmnb,id:mp-10795} |
| RD_657704524456_000 | computation | Reference Data From Materials Project: {formula:ZrAgMo,spaceGroup:F-43m,id:mp-631561} |
| RD_657763701536_000 | computation | Reference Data From Materials Project: {formula:Sb5IO7,spaceGroup:P2_1/c,id:mp-556869} |
| RD_657773936549_000 | computation | Reference Data From Materials Project: {formula:RbPdF3,spaceGroup:Pm-3m,id:mp-9060} |
| RD_657797638479_000 | computation | Reference Data From Materials Project: {formula:ErCuGe,spaceGroup:P6_3mc,id:mp-9390} |
| RD_657827628268_000 | computation | Reference Data From Materials Project: {formula:ZnO,spaceGroup:F-43m,id:mp-1986} |
| RD_657838287342_000 | computation | Reference Data From Materials Project: {formula:In(TeMo)3,spaceGroup:P6_3/m,id:mp-22061} |
| RD_657843171267_000 | computation | Reference Data From Materials Project: {formula:Sn14Sb11Pt8,spaceGroup:P1,id:mp-684014} |
| RD_657862594498_000 | computation | Reference Data From Materials Project: {formula:Fe5(OF4)2,spaceGroup:P1,id:mp-781954} |
| RD_657876488776_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P1,id:mp-556588} |
| RD_657877866382_000 | computation | Reference Data From Materials Project: {formula:B4PbO7,spaceGroup:P2_1nm,id:mp-9747} |
| RD_657880084028_000 | computation | Reference Data From Materials Project: {formula:SmZr4O9,spaceGroup:Im2m,id:mp-760533} |
| RD_657901090356_000 | computation | Reference Data From Materials Project: {formula:LiZn2Ni,spaceGroup:Fm-3m,id:mp-867252} |
| RD_657904702779_000 | computation | Reference Data From Materials Project: {formula:Na10Zr6Si7(PO18)2,spaceGroup:P1,id:mp-677336} |
| RD_657914358542_000 | computation | Reference Data From Materials Project: {formula:Fe10O11,spaceGroup:P-1,id:mp-764330} |
| RD_657921238557_000 | computation | Reference Data From Materials Project: {formula:B8O,spaceGroup:C2/m,id:mp-758933} |
| RD_657960916337_000 | computation | Reference Data From Materials Project: {formula:LaCd,spaceGroup:Pm-3m,id:mp-776} |
| RD_657961514201_000 | computation | Reference Data From Materials Project: {formula:Cs2SnBr6,spaceGroup:Fm-3m,id:mp-641923} |
| RD_657987354951_000 | computation | Reference Data From Materials Project: {formula:Th2Fe7,spaceGroup:P6_3/mmc,id:mp-30639} |
| RD_657996866987_000 | computation | Reference Data From Materials Project: {formula:Na2Li2V3P2O13,spaceGroup:P2_1/c,id:mp-853239} |
| RD_658002695374_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_932190190968_000 and ClusterEnergyAndForces_6atom_Si__TE_932190190968_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_658027410350_000 | computation | Reference Data From Materials Project: {formula:KS,spaceGroup:P-62m,id:mp-1287} |
| RD_658029535223_000 | computation | OV in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_658045310832_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_740873897792_000 and ClusterEnergyAndForces_3atom_Si__TE_740873897792_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_658047547627_000 | computation | Reference Data From Materials Project: {formula:TiMn3O8,spaceGroup:P4_332,id:mp-774302} |
| RD_658065153105_000 | computation | Reference Data From Materials Project: {formula:Li2SmIn,spaceGroup:Fm-3m,id:mp-865882} |
| RD_658077423511_000 | computation | Reference Data From Materials Project: {formula:Y2Si2O7,spaceGroup:P2_1/m,id:mp-561531} |
| RD_658080208011_000 | computation | Reference Data From Materials Project: {formula:SrCrRh2,spaceGroup:Fm-3m,id:mp-631355} |
| RD_658084210953_000 | computation | Reference Data From Materials Project: {formula:Cr3Ru,spaceGroup:Pm-3n,id:mp-1272} |
| RD_658094768021_000 | computation | Reference Data From Materials Project: {formula:Cu2H3NO6,spaceGroup:P2_1,id:mp-696795} |
| RD_658115631814_000 | computation | Reference Data From Materials Project: {formula:TiCr2,spaceGroup:Fd-3m,id:mp-1425} |
| RD_658126919085_000 | computation | Reference Data From Materials Project: {formula:LiNiO2,spaceGroup:C2/m,id:mp-25606} |
| RD_658148633848_000 | computation | Reference Data From Materials Project: {formula:Li3BiO4,spaceGroup:I-43m,id:mp-769004} |
| RD_658149184598_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:R3,id:mp-764945} |
| RD_658150093465_000 | computation | Reference Data From Materials Project: {formula:Tl2Cr2O7,spaceGroup:P-1,id:mp-31704} |
| RD_658155614233_000 | computation | Reference Data From Materials Project: {formula:LiAlSiO4,spaceGroup:P6_422,id:mp-6327} |
| RD_658159474705_000 | computation | Reference Data From Materials Project: {formula:MnRu3,spaceGroup:P6_3/mmc,id:mp-865045} |
| RD_658169838790_000 | computation | Reference Data From Materials Project: {formula:MnH12S2(NO5)2,spaceGroup:P2_1/c,id:mp-849529} |
| RD_658173815243_000 | computation | Reference Data From Materials Project: {formula:Li4MnFe2(BO3)4,spaceGroup:Pc,id:mp-767642} |
| RD_658191498343_000 | computation | Reference Data From Materials Project: {formula:Zr6Co16Si7,spaceGroup:Fm-3m,id:mp-672680} |
| RD_658192572910_000 | computation | NiTi in AFLOW crystal prototype AB_tP2_123_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': 2} |
| RD_658197058481_000 | computation | Reference Data From Materials Project: {formula:Al2FeNi,spaceGroup:Fm-3m,id:mp-867330} |
| RD_658201533798_000 | computation | Reference Data From Materials Project: {formula:LiAlSiH2O5,spaceGroup:P2_1cn,id:mp-555706} |
| RD_658213543749_000 | computation | Reference Data From Materials Project: {formula:Gd3Al7Ag2,spaceGroup:R-3m,id:mp-637182} |
| RD_658228721923_000 | computation | Reference Data From Materials Project: {formula:LaH2,spaceGroup:Fm-3m,id:mp-24153} |
| RD_658229226160_000 | computation | Reference Data From Materials Project: {formula:VCu3Se4,spaceGroup:P-43m,id:mp-21855} |
| RD_658235835621_000 | computation | AlPd 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_658247367413_000 | computation | Ca 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_658266345241_000 | computation | Reference Data From Materials Project: {formula:U3Se4,spaceGroup:I-43d,id:mp-20328} |
| RD_658270735337_000 | computation | Reference Data From Materials Project: {formula:Hf2SnC,spaceGroup:P6_3/mmc,id:mp-4893} |
| RD_658302420368_000 | computation | Reference Data From Materials Project: {formula:Sr3WO6,spaceGroup:P2_1/c,id:mp-770584} |
| RD_658317573724_000 | computation | Reference Data From Materials Project: {formula:Li2TeS3,spaceGroup:P2_1/c,id:mp-558731} |
| RD_658359592518_000 | computation | SeZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_658369989279_000 | computation | Reference Data From Materials Project: {formula:CoPt,spaceGroup:P4/mmm,id:mp-949} |
| RD_658372457280_000 | computation | Reference Data From Materials Project: {formula:NdI3,spaceGroup:P6_3/mmc,id:mp-864617} |
| RD_658393694170_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_658408563884_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_658424171655_000 | computation | Reference Data From Materials Project: {formula:TmSnAu,spaceGroup:P6_3mc,id:mp-16741} |
| RD_658430921367_000 | computation | Reference Data From Materials Project: {formula:Rb3Os2Br9,spaceGroup:P6_3/mmc,id:mp-30167} |
| RD_658433504603_000 | computation | Reference Data From Materials Project: {formula:HfNi3,spaceGroup:R-3m,id:mp-7285} |
| RD_658439265622_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764263} |
| RD_658481354830_000 | computation | Reference Data From Materials Project: {formula:Cs2NaAlF6,spaceGroup:R-3m,id:mp-6528} |
| RD_658482124655_000 | computation | Reference Data From Materials Project: {formula:TbNi4B,spaceGroup:P6/mmm,id:mp-12964} |
| RD_658511145638_000 | computation | CPd 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_658539095030_000 | computation | CrFe 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_658547211180_000 | computation | Reference Data From Materials Project: {formula:Pb2O,spaceGroup:Pn-3m,id:mp-551685} |
| RD_658561337166_000 | computation | Reference Data From Materials Project: {formula:Fe3Ge,spaceGroup:P6_3/mmc,id:mp-21078} |
| RD_658564162166_000 | computation | Reference Data From Materials Project: {formula:LiNd(PO3)4,spaceGroup:C2/c,id:mp-6567} |
| RD_658597223132_000 | computation | Si 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_658607543625_000 | computation | Reference Data From Materials Project: {formula:KCrF3,spaceGroup:I4/m,id:mp-560547} |
| RD_658610531278_000 | computation | Reference Data From Materials Project: {formula:Li4NbCr5O12,spaceGroup:C2/m,id:mp-771765} |
| RD_658613154764_000 | computation | Reference Data From Materials Project: {formula:La13Cd58,spaceGroup:P6_3/mmc,id:mp-581920} |
| RD_658637405267_000 | computation | AlFe 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_658642220765_000 | computation | Reference Data From Materials Project: {formula:In7GeIrO8,spaceGroup:F-43m,id:mp-558992} |
| RD_658642623172_000 | computation | Reference Data From Materials Project: {formula:VCrO3,spaceGroup:P1,id:mp-768065} |
| RD_658659266214_000 | computation | OSi in AFLOW crystal prototype A2B_tI12_122_d_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_658667814732_000 | computation | Reference Data From Materials Project: {formula:In(MoSe)3,spaceGroup:P6_3/m,id:mp-20152} |
| RD_658681912080_000 | computation | Reference Data From Materials Project: {formula:H2CO,spaceGroup:R3c,id:mp-23683} |
| RD_658691419252_000 | computation | Reference Data From Materials Project: {formula:Hg6BiSb4Br7,spaceGroup:Pa3,id:mp-568828} |
| RD_658751084393_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_658753039338_000 | computation | Reference Data From Materials Project: {formula:MnBr2,spaceGroup:Fd-3m,id:mp-571084} |
| RD_658775681519_000 | computation | Reference Data From Materials Project: {formula:NpSi,spaceGroup:Ccmm,id:mp-19937} |
| RD_658777955211_000 | computation | Reference Data From Materials Project: {formula:LiVP3HO10,spaceGroup:P-1,id:mp-849441} |
| RD_658805499671_000 | computation | Reference Data From Materials Project: {formula:Mn7Ni(PO4)12,spaceGroup:P1,id:mp-776812} |
| RD_658805894378_000 | computation | Reference Data From Materials Project: {formula:Cd(In2I3)2,spaceGroup:P4/mnc,id:mp-616218} |
| RD_658813514956_000 | computation | Reference Data From Materials Project: {formula:Na2PdS2,spaceGroup:Cmc2_1,id:mp-10223} |
| RD_658816897511_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_658830252214_000 | computation | Reference Data From Materials Project: {formula:Li8Mn5Fe3(BO3)8,spaceGroup:P1,id:mp-774042} |
| RD_658837044236_000 | computation | Reference Data From Materials Project: {formula:V2Ga5,spaceGroup:P4/mbm,id:mp-20405} |
| RD_658846798539_000 | computation | Reference Data From Materials Project: {formula:TaCuRh2,spaceGroup:Fm-3m,id:mp-867771} |
| RD_658860110665_000 | computation | Reference Data From Materials Project: {formula:UO3,spaceGroup:Cmmm,id:mp-233} |
| RD_658861154236_000 | computation | Reference Data From Materials Project: {formula:CdAu3,spaceGroup:Pm-3m,id:mp-1264} |
| RD_658861286132_000 | computation | Reference Data From Materials Project: {formula:Cu(IrS2)2,spaceGroup:Fd-3m,id:mp-15065} |
| RD_658873379016_000 | computation | Reference Data From Materials Project: {formula:EuPd3S4,spaceGroup:Pm-3n,id:mp-20961} |
| RD_658874577489_000 | computation | Reference Data From Materials Project: {formula:Gd,spaceGroup:Im-3m,id:mp-11421} |
| RD_658924583294_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:Cc2m,id:mp-866810} |
| RD_658945977175_000 | computation | Reference Data From Materials Project: {formula:Be22W,spaceGroup:Fd-3m,id:mp-30444} |
| RD_658947627176_000 | computation | Reference Data From Materials Project: {formula:Ni2SbTe2,spaceGroup:P6_3/mmc,id:mp-3250} |
| RD_658969771028_000 | computation | Reference Data From Materials Project: {formula:Li24Ti7Cr5O36,spaceGroup:P1,id:mp-771300} |
| RD_658991428120_000 | computation | Reference Data From Materials Project: {formula:SrCa2WN4,spaceGroup:Pcab,id:mp-567568} |
| RD_659011575358_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-557009} |
| RD_659012647975_000 | computation | Reference Data From Materials Project: {formula:Na4Cd2Si3O10,spaceGroup:C2/c,id:mp-556413} |
| RD_659022037491_000 | computation | Reference Data From Materials Project: {formula:CrSi2,spaceGroup:P6_222,id:mp-1222} |
| RD_659055046562_000 | computation | Reference Data From Materials Project: {formula:Li2Nb(PO4)2,spaceGroup:P-3,id:mp-760377} |
| RD_659073644873_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:P2_1/c,id:mp-772265} |
| RD_659079082454_000 | computation | Reference Data From Materials Project: {formula:MgGaMo4O7,spaceGroup:Imma,id:mp-565445} |
| RD_659079357224_000 | computation | Reference Data From Materials Project: {formula:Ca3(AlGe)2,spaceGroup:Immm,id:mp-10670} |
| RD_659088096638_000 | computation | Reference Data From Materials Project: {formula:SbCl3F2,spaceGroup:I-4,id:mp-29391} |
| RD_659102261812_000 | computation | Reference Data From Materials Project: {formula:MgRh3,spaceGroup:Im2m,id:mp-865611} |
| RD_659105475157_000 | computation | Reference Data From Materials Project: {formula:FeP2O7,spaceGroup:P2_1/c,id:mp-540388} |
| RD_659153142661_000 | computation | Reference Data From Materials Project: {formula:BeCl2,spaceGroup:I4_1/acd,id:mp-570974} |
| RD_659153623097_000 | computation | Reference Data From Materials Project: {formula:Li4V3Fe2Sn3O16,spaceGroup:P1,id:mp-779746} |
| RD_659155466157_000 | computation | CdTe in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_659157735945_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-779739} |
| RD_659161653671_000 | computation | Reference Data From Materials Project: {formula:SnO,spaceGroup:P4/nmm,id:mp-2097} |
| RD_659168089550_000 | computation | Reference Data From Materials Project: {formula:Cs2UCl6,spaceGroup:P-3m1,id:mp-23077} |
| RD_659185262248_000 | computation | Reference Data From Materials Project: {formula:LiBe2Ir,spaceGroup:Fm-3m,id:mp-862377} |
| RD_659191665159_000 | computation | Reference Data From Materials Project: {formula:Ba2Ca(BO2)6,spaceGroup:R-3,id:mp-8271} |
| RD_659224083362_000 | computation | Reference Data From Materials Project: {formula:La(In2Au)2,spaceGroup:Pmcn,id:mp-21523} |
| RD_659262433181_000 | computation | Reference Data From Materials Project: {formula:Cs2PtC2,spaceGroup:P-3m1,id:mp-505825} |
| RD_659275128193_000 | computation | Reference Data From Materials Project: {formula:Tl6S,spaceGroup:P31m,id:mp-755169} |
| RD_659301308855_000 | computation | Reference Data From Materials Project: {formula:Ba3ZrRu2O9,spaceGroup:P6_3/mmc,id:mp-561170} |
| RD_659303578004_000 | computation | Reference Data From Materials Project: {formula:LuH2,spaceGroup:Fm-3m,id:mp-24288} |
| RD_659318991850_000 | computation | Reference Data From Materials Project: {formula:DyPPt,spaceGroup:P-6m2,id:mp-16326} |
| RD_659320420870_000 | computation | CF in AFLOW crystal prototype AB4_mC20_15_e_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_659321590410_000 | computation | Reference Data From Materials Project: {formula:TlCr3O8,spaceGroup:C2/m,id:mp-775208} |
| RD_659338002646_000 | computation | Reference Data From Materials Project: {formula:Nd3(GeRu)2,spaceGroup:Pbcm,id:mp-630836} |
| RD_659356956542_000 | computation | Reference Data From Materials Project: {formula:SiNi3,spaceGroup:Pm-3m,id:mp-828} |
| RD_659358125181_000 | computation | Reference Data From Materials Project: {formula:CsS,spaceGroup:Immm,id:mp-29266} |
| RD_659407827436_000 | computation | Reference Data From Materials Project: {formula:BaPb2C2(O3F)2,spaceGroup:R-3m,id:mp-560874} |
| RD_659419125031_000 | computation | Reference Data From Materials Project: {formula:K2NaAlAs2,spaceGroup:Imcb,id:mp-9069} |
| RD_659425775594_000 | computation | Reference Data From Materials Project: {formula:NaSm2IrO6,spaceGroup:P2_1/c,id:mp-12323} |
| RD_659425943108_000 | computation | Reference Data From Materials Project: {formula:TaSe2,spaceGroup:P-3m1,id:mp-11324} |
| RD_659432244105_000 | computation | Reference Data From Materials Project: {formula:Rb2SnCl6,spaceGroup:Fm-3m,id:mp-23059} |
| RD_659435609824_000 | computation | Reference Data From Materials Project: {formula:Na11Zr8Si7P5O48,spaceGroup:P1,id:mp-677528} |
| RD_659437489098_000 | computation | Reference Data From Materials Project: {formula:UCo5Sn,spaceGroup:Pmnn,id:mp-642894} |
| RD_659446144375_000 | computation | Reference Data From Materials Project: {formula:Li9Ti7Cr6O30,spaceGroup:P3,id:mp-765381} |
| RD_659450916816_000 | computation | Reference Data From Materials Project: {formula:Ba2GeAs2,spaceGroup:P2_1/c,id:mp-8195} |
| RD_659459963169_000 | computation | Reference Data From Materials Project: {formula:RbHSeO4,spaceGroup:P2_12_12_1,id:mp-696794} |
| RD_659464858626_000 | computation | Reference Data From Materials Project: {formula:LiP3W2O13,spaceGroup:P2/c,id:mp-763548} |
| RD_659482157041_000 | computation | Reference Data From Materials Project: {formula:KAl(H2N)4,spaceGroup:C222_1,id:mp-696221} |
| RD_659490844421_000 | computation | Reference Data From Materials Project: {formula:TlPO3,spaceGroup:P-42_1c,id:mp-27144} |
| RD_659505807592_000 | computation | Reference Data From Materials Project: {formula:LiVTe(WO6)2,spaceGroup:P1,id:mp-765616} |
| RD_659518661958_000 | computation | Reference Data From Materials Project: {formula:LiMg149,spaceGroup:P-6m2,id:mp-866755} |
| RD_659535390331_000 | computation | Reference Data From Materials Project: {formula:MgIn2O4,spaceGroup:Fd-3m,id:mp-7831} |
| RD_659538211141_000 | computation | Reference Data From Materials Project: {formula:Na2Zn(SO4)2,spaceGroup:P2/c,id:mp-554754} |
| RD_659539261043_000 | computation | Reference Data From Materials Project: {formula:HoCd,spaceGroup:Pm-3m,id:mp-170} |
| RD_659549851594_000 | computation | Reference Data From Materials Project: {formula:Li4Co3OF11,spaceGroup:P1,id:mp-849532} |
| RD_659557137978_000 | computation | Reference Data From Materials Project: {formula:H9C4Se2N,spaceGroup:P2_1/c,id:mp-568817} |
| RD_659588134725_000 | computation | IK 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_659596898338_000 | computation | Reference Data From Materials Project: {formula:TbB2C,spaceGroup:P4_2/mbc,id:mp-15707} |
| RD_659606698186_000 | computation | Reference Data From Materials Project: {formula:MnSbS2Br,spaceGroup:C2/m,id:mp-554061} |
| RD_659619630985_000 | computation | Reference Data From Materials Project: {formula:Ag2H12C6N3Cl,spaceGroup:Pna2_1,id:mp-567645} |
| RD_659632804467_000 | computation | Reference Data From Materials Project: {formula:LiVP2O7,spaceGroup:P2_1/c,id:mp-763374} |
| RD_659636275252_000 | computation | Reference Data From Materials Project: {formula:Na3Pr14(RuO6)6,spaceGroup:R-3c,id:mp-554060} |
| RD_659645001630_000 | computation | Reference Data From Materials Project: {formula:SmAl3,spaceGroup:P6_3/mmc,id:mp-867870} |
| RD_659651027887_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P-1,id:mp-764578} |
| RD_659680327894_000 | computation | Reference Data From Materials Project: {formula:Na3H(SO4)2,spaceGroup:P1,id:mp-707941} |
| RD_659689128742_000 | computation | U in AFLOW crystal prototype A_oC4_63_c (alpha-Uranium). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_659709178083_000 | computation | Reference Data From Materials Project: {formula:KVTeO5,spaceGroup:P2_1/c,id:mp-19699} |
| RD_659725146822_000 | computation | Reference Data From Materials Project: {formula:Na7(CuO3)2,spaceGroup:C2/c,id:mp-773596} |
| RD_659749033038_000 | computation | Reference Data From Materials Project: {formula:Ti5CuSb2,spaceGroup:I4/mcm,id:mp-13020} |
| RD_659776604325_000 | computation | Reference Data From Materials Project: {formula:Pt2PbO4,spaceGroup:P-1,id:mp-22048} |
| RD_659785556894_000 | computation | Reference Data From Materials Project: {formula:Gd2CdO4,spaceGroup:Fd-3m,id:mp-754093} |
| RD_659796704424_000 | computation | Reference Data From Materials Project: {formula:H24PdC8(NCl2)2,spaceGroup:P4_2/mnm,id:mp-707284} |
| RD_659817653666_000 | computation | Reference Data From Materials Project: {formula:Ba4(PtO3)3,spaceGroup:P1,id:mp-757840} |
| RD_659818078866_000 | computation | Reference Data From Materials Project: {formula:SiH,spaceGroup:P-3m1,id:mp-29803} |
| RD_659820119773_000 | computation | Reference Data From Materials Project: {formula:Ag15(BiI4)16,spaceGroup:P-1,id:mp-686149} |
| RD_659827867692_000 | computation | Reference Data From Materials Project: {formula:K2Ge2S5,spaceGroup:C2/c,id:mp-541878} |
| RD_659852405500_000 | computation | Reference Data From Materials Project: {formula:ScGaCu2,spaceGroup:Fm-3m,id:mp-11360} |
| RD_659859768057_000 | computation | Reference Data From Materials Project: {formula:Ca(Bi2O3)2,spaceGroup:Cm,id:mp-675592} |
| RD_659862313062_000 | computation | Reference Data From Materials Project: {formula:Th3O2,spaceGroup:R-3c,id:mp-865439} |
| RD_659863867269_000 | computation | Reference Data From Materials Project: {formula:NbCl5,spaceGroup:P2_1/c,id:mp-568483} |
| RD_659868359564_000 | computation | Reference Data From Materials Project: {formula:SiP,spaceGroup:Cmc2_1,id:mp-2798} |
| RD_659908706356_000 | computation | Reference Data From Materials Project: {formula:Na3AgO2,spaceGroup:Icma,id:mp-3527} |
| RD_659916544131_000 | computation | Reference Data From Materials Project: {formula:NaHg2IO2,spaceGroup:P6_222,id:mp-23110} |
| RD_659917589528_000 | computation | Reference Data From Materials Project: {formula:Nb2Se17Cl12,spaceGroup:P-1,id:mp-573340} |
| RD_659928759040_000 | computation | Reference Data From Materials Project: {formula:Nd2Ni7P4,spaceGroup:Pmn2_1,id:mp-540986} |
| RD_659931983220_000 | computation | Reference Data From Materials Project: {formula:As2Pt,spaceGroup:Pa3,id:mp-2513} |
| RD_659934312133_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2Cu3O10,spaceGroup:P-1,id:mp-771522} |
| RD_659947683692_000 | computation | Reference Data From Materials Project: {formula:BaEr2CoO5,spaceGroup:Pmcn,id:mp-25677} |
| RD_659951843565_000 | computation | Reference Data From Materials Project: {formula:ZnAu2(CN)4,spaceGroup:P6_222,id:mp-647252} |
| RD_659972493700_000 | computation | Reference Data From Materials Project: {formula:Hf5Te4,spaceGroup:I4/m,id:mp-12884} |
| RD_659975285198_000 | computation | Reference Data From Materials Project: {formula:BaCaI4,spaceGroup:P2_1/c,id:mp-766365} |
| RD_659991141639_000 | computation | Reference Data From Materials Project: {formula:TaC,spaceGroup:Fm-3m,id:mp-1086} |
| RD_660010683441_000 | computation | Reference Data From Materials Project: {formula:Tb3Fe5O12,spaceGroup:Ia-3d,id:mp-19710} |
| RD_660017454172_000 | computation | Reference Data From Materials Project: {formula:YbKSe2,spaceGroup:R-3m,id:mp-10989} |
| RD_660063543277_000 | computation | Reference Data From Materials Project: {formula:Li2SiNiO4,spaceGroup:P2_1/c,id:mp-767916} |
| RD_660064078615_000 | computation | Reference Data From Materials Project: {formula:NaAuSe2,spaceGroup:P2_1/c,id:mp-29139} |
| RD_660065318134_000 | computation | Reference Data From Materials Project: {formula:Li2CuF4,spaceGroup:P2_1/c,id:mp-758320} |
| RD_660068760444_000 | computation | Reference Data From Materials Project: {formula:H13Se2N3O8,spaceGroup:C2/c,id:mp-707274} |
| RD_660106833438_000 | computation | Reference Data From Materials Project: {formula:YInNi,spaceGroup:P-62m,id:mp-672299} |
| RD_660121120612_000 | computation | Si in AFLOW crystal prototype A_cI12_229_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_660131658742_000 | computation | Reference Data From Materials Project: {formula:Ti2N2O,spaceGroup:P1,id:mp-776336} |
| RD_660137113665_000 | computation | PdY in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_660139649442_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_660146957513_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:P1,id:mp-775374} |
| RD_660170509498_000 | computation | Ge in AFLOW crystal prototype A_tP12_96_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_660177441819_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Cmcm,id:mp-762643} |
| RD_660210506292_000 | computation | Reference Data From Materials Project: {formula:ZnTeMoO6,spaceGroup:P2_12_12,id:mp-567019} |
| RD_660212774029_000 | computation | Reference Data From Materials Project: {formula:Ge2Sb2Te5,spaceGroup:P-3m1,id:mp-3534} |
| RD_660216959103_000 | computation | Reference Data From Materials Project: {formula:Li6Fe5(P2O7)4,spaceGroup:P-1,id:mp-705431} |
| RD_660222212751_000 | computation | Reference Data From Materials Project: {formula:Ba2Tl2CuO6,spaceGroup:I4/mmm,id:mp-550722} |
| RD_660253953276_000 | computation | Reference Data From Materials Project: {formula:Ca2V3Ni2AgO12,spaceGroup:I4_1/acd,id:mp-705890} |
| RD_660263247369_000 | computation | Reference Data From Materials Project: {formula:Pr3TlC,spaceGroup:Pm-3m,id:mp-7166} |
| RD_660267894555_000 | computation | Reference Data From Materials Project: {formula:NaCu5S3,spaceGroup:P6_322,id:mp-28317} |
| RD_660293019503_000 | computation | Reference Data From Materials Project: {formula:Ta2MnZn2O8,spaceGroup:C2/c,id:mp-31903} |
| RD_660303713881_000 | computation | Reference Data From Materials Project: {formula:MnTlI3,spaceGroup:Pmnb,id:mp-23443} |
| RD_660320113123_000 | computation | Reference Data From Materials Project: {formula:TiS4(NCl)4,spaceGroup:P2_1/c,id:mp-560840} |
| RD_660321187345_000 | computation | Reference Data From Materials Project: {formula:Mn14Al56Ge3,spaceGroup:P-3,id:mp-706448} |
| RD_660329363383_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-624418} |
| RD_660333702761_000 | computation | Reference Data From Materials Project: {formula:Ba2Zn2ClF7,spaceGroup:P2_1/m,id:mp-555271} |
| RD_660347021967_000 | computation | Reference Data From Materials Project: {formula:PrN,spaceGroup:Fm-3m,id:mp-343} |
| RD_660383639313_000 | computation | Reference Data From Materials Project: {formula:CrCl3,spaceGroup:P3_212,id:mp-569890} |
| RD_660391316029_000 | computation | Reference Data From Materials Project: {formula:BaMg2FeH8,spaceGroup:P-3m1,id:mp-643264} |
| RD_660411765948_000 | computation | Reference Data From Materials Project: {formula:Sm2NiSn4,spaceGroup:Pmcn,id:mp-645182} |
| RD_660413858494_000 | computation | Reference Data From Materials Project: {formula:EuSi2,spaceGroup:P6/mmm,id:mp-19862} |
| RD_660427364000_000 | computation | Reference Data From Materials Project: {formula:ZrFeCl6,spaceGroup:P-31c,id:mp-28208} |
| RD_660433481787_000 | computation | Reference Data From Materials Project: {formula:Na5Co2As(CO4)4,spaceGroup:C2/c,id:mp-777426} |
| RD_660442111549_000 | computation | Reference Data From Materials Project: {formula:CdSb2Se3Br2,spaceGroup:C2/m,id:mp-567556} |
| RD_660458038093_000 | computation | Reference Data From Materials Project: {formula:CsGeBr3,spaceGroup:Pm-3m,id:mp-570223} |
| RD_660461177088_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_660486150896_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:Pm-3m,id:mp-10869} |
| RD_660509672335_000 | computation | Reference Data From Materials Project: {formula:SiO,spaceGroup:P6_422,id:mp-32761} |
| RD_660514795624_000 | computation | Reference Data From Materials Project: {formula:Na2Ca3Al2F14,spaceGroup:I2_13,id:mp-555730} |
| RD_660609643672_000 | computation | Reference Data From Materials Project: {formula:Li5Co2Cu5O12,spaceGroup:C2,id:mp-771506} |
| RD_660610687010_000 | computation | Reference Data From Materials Project: {formula:Ti2CS,spaceGroup:P6_3/mmc,id:mp-3732} |
| RD_660611976797_000 | computation | Reference Data From Materials Project: {formula:NClO3,spaceGroup:P2_12_12_1,id:mp-754712} |
| RD_660654326537_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:P2_1/c,id:mp-850012} |
| RD_660654927188_000 | computation | Reference Data From Materials Project: {formula:TiAs,spaceGroup:P6_3/mmc,id:mp-10052} |
| RD_660694060391_000 | computation | Ca in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_660695957398_000 | computation | Reference Data From Materials Project: {formula:LiP5W3O19,spaceGroup:Cm,id:mp-763535} |
| RD_660704613020_000 | computation | Reference Data From Materials Project: {formula:SiMo3,spaceGroup:Pm-3n,id:mp-1275} |
| RD_660718177675_000 | computation | Reference Data From Materials Project: {formula:TiH8(NF3)2,spaceGroup:P-3m1,id:mp-865466} |
| RD_660727710969_000 | computation | Reference Data From Materials Project: {formula:Ca6La2Mn7CrO24,spaceGroup:P-1,id:mp-743861} |
| RD_660752965187_000 | computation | Reference Data From Materials Project: {formula:CaLuRh2,spaceGroup:Fm-3m,id:mp-861869} |
| RD_660753342154_000 | computation | Reference Data From Materials Project: {formula:ClOF3,spaceGroup:P-1,id:mp-753945} |
| RD_660755001848_000 | computation | Reference Data From Materials Project: {formula:BiOF,spaceGroup:Pbca,id:mp-760162} |
| RD_660770739067_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2Si2O7,spaceGroup:C2cm,id:mp-868361} |
| RD_660773478300_000 | computation | Reference Data From Materials Project: {formula:Sc3Re2Si3,spaceGroup:C2,id:mp-671510} |
| RD_660786610229_000 | computation | Reference Data From Materials Project: {formula:Sr(SbPd)2,spaceGroup:I4/mmm,id:mp-6961} |
| RD_660797962701_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-626496} |
| RD_660798532775_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_660831174236_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(Si2O5)2,spaceGroup:P-1,id:mp-850159} |
| RD_660850652606_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:P1,id:mp-781670} |
| RD_660882073561_000 | computation | Reference Data From Materials Project: {formula:Tl2TeBr6,spaceGroup:P4/mnc,id:mp-31076} |
| RD_660927075746_000 | computation | Reference Data From Materials Project: {formula:Sc2Re3Si4,spaceGroup:P4_12_12,id:mp-16794} |
| RD_660954577697_000 | computation | Reference Data From Materials Project: {formula:K8Zr(MoO4)6,spaceGroup:P2_1/c,id:mp-565913} |
| RD_660981511570_000 | computation | Reference Data From Materials Project: {formula:La2Re3B7,spaceGroup:Pccb,id:mp-27894} |
| RD_661001747199_000 | computation | Reference Data From Materials Project: {formula:ErCo3B2,spaceGroup:P6/mmm,id:mp-5353} |
| RD_661007286017_000 | computation | Reference Data From Materials Project: {formula:Li3Al(FeO3)2,spaceGroup:P2_1/c,id:mp-770750} |
| RD_661036302463_000 | computation | Reference Data From Materials Project: {formula:CsLaZnTe3,spaceGroup:Cmcm,id:mp-510460} |
| RD_661051237182_000 | computation | Reference Data From Materials Project: {formula:Na3FeBSO7,spaceGroup:P2_1/m,id:mp-774247} |
| RD_661078231343_000 | computation | ClRb 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_661097995675_000 | computation | Reference Data From Materials Project: {formula:Cs6K3GaSb4,spaceGroup:P6_3/mmc,id:mp-541811} |
| RD_661099931366_000 | computation | Reference Data From Materials Project: {formula:CrCdF6,spaceGroup:R-3,id:mp-559161} |
| RD_661103407128_000 | computation | Reference Data From Materials Project: {formula:Ce(NiGe)2,spaceGroup:I4/mmm,id:mp-3325} |
| RD_661112028217_000 | computation | OSi in AFLOW crystal prototype A2B_mC24_5_ab3c_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_661116702738_000 | computation | Reference Data From Materials Project: {formula:Li4UO5,spaceGroup:I4/m,id:mp-7714} |
| RD_661119365598_000 | computation | Reference Data From Materials Project: {formula:Dy3Pd2,spaceGroup:P4/mbm,id:mp-12543} |
| RD_661148628385_000 | computation | Reference Data From Materials Project: {formula:Li4Co3Ni3(TeO8)2,spaceGroup:Cm,id:mp-762071} |
| RD_661161973141_000 | computation | Reference Data From Materials Project: {formula:Li2NbVO4,spaceGroup:Imma,id:mp-771635} |
| RD_661184335505_000 | computation | Reference Data From Materials Project: {formula:Na3MnO3,spaceGroup:Cmce,id:mp-764499} |
| RD_661191994896_000 | computation | Reference Data From Materials Project: {formula:ZrI4,spaceGroup:P2/c,id:mp-571235} |
| RD_661199930691_000 | computation | Reference Data From Materials Project: {formula:K8UCr4(NO12)2,spaceGroup:P-1,id:mp-566104} |
| RD_661211019144_000 | computation | Reference Data From Materials Project: {formula:H7NO6,spaceGroup:P2_1,id:mp-625937} |
| RD_661212641715_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_661228871228_000 | computation | Reference Data From Materials Project: {formula:V2CrTc,spaceGroup:Fm-3m,id:mp-865495} |
| RD_661232790660_000 | computation | Reference Data From Materials Project: {formula:Na2CdH4(SO5)2,spaceGroup:P2_1/c,id:mp-698056} |
| RD_661279794382_000 | computation | Reference Data From Materials Project: {formula:Na2LiTa,spaceGroup:F-43m,id:mp-631339} |
| RD_661312333112_000 | computation | Reference Data From Materials Project: {formula:GaAu,spaceGroup:Pmnb,id:mp-30379} |
| RD_661316183674_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:Cm,id:mp-778775} |
| RD_661395426134_000 | computation | Reference Data From Materials Project: {formula:Ba6Zn7F26,spaceGroup:C2/m,id:mp-31026} |
| RD_661396304563_000 | computation | Reference Data From Materials Project: {formula:ZrH36C16(NO4)4,spaceGroup:P2_1,id:mp-600208} |
| RD_661402117448_000 | computation | Reference Data From Materials Project: {formula:Dy2Cu2O5,spaceGroup:Pnma,id:mp-771141} |
| RD_661405094324_000 | computation | Reference Data From Materials Project: {formula:TmVO3,spaceGroup:Pbnm,id:mp-778918} |
| RD_661423429895_000 | computation | Reference Data From Materials Project: {formula:RbGeI3,spaceGroup:P2_12_12_1,id:mp-567855} |
| RD_661425283639_000 | computation | Reference Data From Materials Project: {formula:Ca14GaAs11,spaceGroup:I4_1/acd,id:mp-568790} |
| RD_661444765675_000 | computation | Reference Data From Materials Project: {formula:UWC2,spaceGroup:Pmnb,id:mp-20270} |
| RD_661450478121_000 | computation | Reference Data From Materials Project: {formula:Na2Sn4O9,spaceGroup:P-3c1,id:mp-762258} |
| RD_661452492753_000 | computation | Reference Data From Materials Project: {formula:BaAg8S5,spaceGroup:P2_1/m,id:mp-29682} |
| RD_661462081010_000 | computation | Reference Data From Materials Project: {formula:CeCrS3,spaceGroup:Pmnb,id:mp-21871} |
| RD_661473117888_000 | computation | Reference Data From Materials Project: {formula:HfNi5,spaceGroup:F-43m,id:mp-569516} |
| RD_661473745938_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_661483594022_000 | computation | Reference Data From Materials Project: {formula:Re2NiO8,spaceGroup:P-3,id:mp-32311} |
| RD_661485055113_000 | computation | Reference Data From Materials Project: {formula:Fe3O5F,spaceGroup:C2/m,id:mp-780551} |
| RD_661488384666_000 | computation | Reference Data From Materials Project: {formula:CsSbF6,spaceGroup:R-3,id:mp-9636} |
| RD_661495195143_000 | computation | Reference Data From Materials Project: {formula:V3ZnO8,spaceGroup:I2cb,id:mp-554166} |
| RD_661532695710_000 | computation | Reference Data From Materials Project: {formula:NaLiMnP2O7,spaceGroup:P1,id:mp-778279} |
| RD_661542867418_000 | computation | Reference Data From Materials Project: {formula:SrSi,spaceGroup:Immm,id:mp-570777} |
| RD_661544726079_000 | computation | Reference Data From Materials Project: {formula:Se2NCl3,spaceGroup:Pcab,id:mp-28791} |
| RD_661546319073_000 | computation | Reference Data From Materials Project: {formula:Ca2YFe3(SnO6)2,spaceGroup:P1,id:mp-694869} |
| RD_661562218712_000 | computation | Reference Data From Materials Project: {formula:Tl(FeS)2,spaceGroup:I4/mmm,id:mp-12091} |
| RD_661571002416_000 | computation | Reference Data From Materials Project: {formula:LaNiSnH2,spaceGroup:P6_3/mmc,id:mp-24805} |
| RD_661578523117_000 | computation | Reference Data From Materials Project: {formula:ErPS4,spaceGroup:I4_1/acd,id:mp-5036} |
| RD_661591050803_000 | computation | Reference Data From Materials Project: {formula:In8Cu7Se16,spaceGroup:P1,id:mp-675060} |
| RD_661606079980_000 | computation | Reference Data From Materials Project: {formula:Fe5(OF4)2,spaceGroup:P2_1/c,id:mp-779369} |
| RD_661608538203_000 | computation | Reference Data From Materials Project: {formula:WBr2,spaceGroup:Cmce,id:mp-29498} |
| RD_661611815438_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_661615666457_000 | computation | Reference Data From Materials Project: {formula:K3Ir(NO2)6,spaceGroup:Fm-3m,id:mp-20017} |
| RD_661620085631_000 | computation | Reference Data From Materials Project: {formula:K3CaV5O15,spaceGroup:Cmme,id:mp-583029} |
| RD_661654255841_000 | computation | Reference Data From Materials Project: {formula:Tb(SiOs)2,spaceGroup:I4/mmm,id:mp-5429} |
| RD_661670811570_000 | computation | Reference Data From Materials Project: {formula:Zr3Al3C5,spaceGroup:P6_3/mmc,id:mp-570156} |
| RD_661670822787_000 | computation | Reference Data From Materials Project: {formula:CsClO4,spaceGroup:F-43m,id:mp-546711} |
| RD_661693088656_000 | computation | Reference Data From Materials Project: {formula:MnNi,spaceGroup:P4/mmm,id:mp-1797} |
| RD_661712037123_000 | computation | Reference Data From Materials Project: {formula:RePCl9,spaceGroup:P-1,id:mp-29592} |
| RD_661723737459_000 | computation | Reference Data From Materials Project: {formula:Hf2IrRh,spaceGroup:Fm-3m,id:mp-865178} |
| RD_661726021614_000 | computation | Reference Data From Materials Project: {formula:K9(Mo6S7)8,spaceGroup:P-3,id:mp-676601} |
| RD_661732380713_000 | computation | Reference Data From Materials Project: {formula:AsSeI,spaceGroup:P2_1/c,id:mp-505373} |
| RD_661741985604_000 | computation | Reference Data From Materials Project: {formula:KLi(PO3)2,spaceGroup:P2_1/c,id:mp-559300} |
| RD_661751818906_000 | computation | Reference Data From Materials Project: {formula:Li4MnV(PO4)3,spaceGroup:P-1,id:mp-770137} |
| RD_661756809676_000 | computation | Reference Data From Materials Project: {formula:Cr(SO4)2,spaceGroup:Pbca,id:mp-851282} |
| RD_661769708781_000 | computation | Reference Data From Materials Project: {formula:NiSe,spaceGroup:P6_3/mmc,id:mp-662} |
| RD_661789825688_000 | computation | Reference Data From Materials Project: {formula:CaAs2(HO2)4,spaceGroup:P-1,id:mp-24364} |
| RD_661795981976_000 | computation | Reference Data From Materials Project: {formula:UNi2Sn,spaceGroup:Fm-3m,id:mp-672374} |
| RD_661796232525_000 | computation | Reference Data From Materials Project: {formula:CaZrO3,spaceGroup:Pbnm,id:mp-4571} |
| RD_661796892776_000 | computation | Reference Data From Materials Project: {formula:NbCr3(PO4)6,spaceGroup:R3,id:mp-849254} |
| RD_661797336907_000 | computation | Reference Data From Materials Project: {formula:Na5Sn2P(CO4)4,spaceGroup:C2/c,id:mp-776261} |
| RD_661818693128_000 | computation | Reference Data From Materials Project: {formula:MnGa2Tc,spaceGroup:Fm-3m,id:mp-865200} |
| RD_661821442247_000 | computation | Reference Data From Materials Project: {formula:LiSnP2O7,spaceGroup:P-1,id:mp-26710} |
| RD_661828488884_000 | computation | Reference Data From Materials Project: {formula:YbMgSn,spaceGroup:P-62m,id:mp-569745} |
| RD_661834418833_000 | computation | Reference Data From Materials Project: {formula:Mn2Ga5,spaceGroup:P4/mbm,id:mp-607225} |
| RD_661835826748_000 | computation | OSi in AFLOW crystal prototype A2B_tI48_121_2ij_fi. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_661858887198_000 | computation | Reference Data From Materials Project: {formula:Li5Sb(P2O7)2,spaceGroup:P-1,id:mp-761952} |
| RD_661860621532_000 | computation | Reference Data From Materials Project: {formula:Ca10V6O25,spaceGroup:P3,id:mp-891956} |
| RD_661861453138_000 | computation | Reference Data From Materials Project: {formula:CaZn5,spaceGroup:P6/mmm,id:mp-1734} |
| RD_661873442601_000 | computation | Reference Data From Materials Project: {formula:ZnAs2C6S12N12(OF2)6,spaceGroup:P-3,id:mp-556173} |
| RD_661896606460_000 | computation | Reference Data From Materials Project: {formula:Sr,spaceGroup:P6_3/mmc,id:mp-139} |
| RD_661902703963_000 | computation | Reference Data From Materials Project: {formula:Te2Rh,spaceGroup:Pa3,id:mp-754} |
| RD_661905340292_000 | computation | Reference Data From Materials Project: {formula:Cr3(OF)2,spaceGroup:P2_1/c,id:mp-766854} |
| RD_661910433152_000 | computation | Reference Data From Materials Project: {formula:Li2Mo4O13,spaceGroup:P-1,id:mp-567176} |
| RD_661922308685_000 | computation | Reference Data From Materials Project: {formula:Li2MnF5,spaceGroup:Pc2_1n,id:mp-779165} |
| RD_661937402130_000 | computation | Reference Data From Materials Project: {formula:U3O8,spaceGroup:P-31m,id:mp-548170} |
| RD_661938124323_000 | computation | Reference Data From Materials Project: {formula:CaIn,spaceGroup:Pm-3m,id:mp-20263} |
| RD_661945297864_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3OF6,spaceGroup:P1,id:mp-763486} |
| RD_661953079027_000 | computation | Reference Data From Materials Project: {formula:Ho(NiGe)2,spaceGroup:I4/mmm,id:mp-4291} |
| RD_661954068510_000 | computation | Reference Data From Materials Project: {formula:Pr3Sn,spaceGroup:Pm-3m,id:mp-571188} |
| RD_661964208855_000 | computation | FeO in AFLOW crystal prototype A3B4_mP28_10_acehmno_2m2n2o. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_661978796664_000 | computation | Reference Data From Materials Project: {formula:LiCr3O9,spaceGroup:Cc,id:mp-770652} |
| RD_661982427278_000 | computation | Reference Data From Materials Project: {formula:Li2CrP2O7,spaceGroup:P2_1/c,id:mp-764153} |
| RD_661997303246_000 | computation | Reference Data From Materials Project: {formula:Ho5(Ge5Ir2)2,spaceGroup:P4/mbm,id:mp-643659} |
| RD_662009879918_000 | computation | Reference Data From Materials Project: {formula:BaMnS2,spaceGroup:Pmnb,id:mp-8347} |
| RD_662016614380_000 | computation | Reference Data From Materials Project: {formula:Cs2KYF6,spaceGroup:Fm-3m,id:mp-6059} |
| RD_662037171146_000 | computation | AgZr in AFLOW crystal prototype AB_tP4_129_c_c (gamma-CuTi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_662046026298_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(BO3)2,spaceGroup:P-1,id:mp-769732} |
| RD_662046450598_000 | computation | Reference Data From Materials Project: {formula:La3As2ClO7,spaceGroup:P4_2/mnm,id:mp-555073} |
| RD_662054870866_000 | computation | Reference Data From Materials Project: {formula:DyGaRh2,spaceGroup:Fm-3m,id:mp-862666} |
| RD_662065170361_000 | computation | Reference Data From Materials Project: {formula:NbO,spaceGroup:Pm-3m,id:mp-2311} |
| RD_662072296637_000 | computation | Reference Data From Materials Project: {formula:Ni2(SO4)3,spaceGroup:R-3,id:mp-770202} |
| RD_662088598757_000 | computation | Reference Data From Materials Project: {formula:HfZn3,spaceGroup:P6_3/mmc,id:mp-866108} |
| RD_662093357108_000 | computation | Reference Data From Materials Project: {formula:Mn(C2N3)2,spaceGroup:Pnnm,id:mp-581026} |
| RD_662136037453_000 | computation | Reference Data From Materials Project: {formula:ZrMnSi,spaceGroup:Pmnb,id:mp-22227} |
| RD_662137273795_000 | computation | Reference Data From Materials Project: {formula:CdInPd2,spaceGroup:Fm-3m,id:mp-862374} |
| RD_662155868256_000 | computation | Reference Data From Materials Project: {formula:CrP2,spaceGroup:C2/m,id:mp-7291} |
| RD_662156787216_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:Cmcm,id:mp-763327} |
| RD_662167261446_000 | computation | Reference Data From Materials Project: {formula:K5P2Au,spaceGroup:P6_3/mmc,id:mp-14624} |
| RD_662167508831_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_662203181149_000 | computation | Reference Data From Materials Project: {formula:Hf2OsRh,spaceGroup:Fm-3m,id:mp-865131} |
| RD_662242453662_000 | computation | Reference Data From Materials Project: {formula:VPt3,spaceGroup:Pm-3m,id:mp-372} |
| RD_662274485013_000 | computation | Reference Data From Materials Project: {formula:Ga3Fe,spaceGroup:P4_2/mnm,id:mp-636368} |
| RD_662287742707_000 | computation | FeSi in AFLOW crystal prototype AB2_oC48_64_df_2g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_662312417979_000 | computation | Reference Data From Materials Project: {formula:CrSn3(PO4)6,spaceGroup:R3,id:mp-774022} |
| RD_662317654982_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:Pnma,id:mp-761976} |
| RD_662329146778_000 | computation | Reference Data From Materials Project: {formula:ZrO2,spaceGroup:Fm-3m,id:mp-1565} |
| RD_662344074042_000 | computation | Reference Data From Materials Project: {formula:CaCu(GeO3)2,spaceGroup:C2/c,id:mp-6297} |
| RD_662348178892_000 | computation | Reference Data From Materials Project: {formula:Tl2(CdSb)3,spaceGroup:C2/m,id:mp-29741} |
| RD_662349242291_000 | computation | Reference Data From Materials Project: {formula:ErMgCd2,spaceGroup:Fm-3m,id:mp-863672} |
| RD_662362731544_000 | computation | Reference Data From Materials Project: {formula:Sm2F,spaceGroup:Cm,id:mp-32958} |
| RD_662365086018_000 | computation | Reference Data From Materials Project: {formula:NaLi5Mn2P2(CO7)2,spaceGroup:Pc,id:mp-773634} |
| RD_662369485178_000 | computation | Reference Data From Materials Project: {formula:Ti2FeIr,spaceGroup:Fm-3m,id:mp-861672} |
| RD_662374236402_000 | computation | Reference Data From Materials Project: {formula:CeSiNi,spaceGroup:I4_1md,id:mp-20710} |
| RD_662383889398_000 | computation | Reference Data From Materials Project: {formula:Sm2Ge2O7,spaceGroup:P-1,id:mp-772149} |
| RD_662393799878_000 | computation | OZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_662418396329_000 | computation | Reference Data From Materials Project: {formula:Hf6NiSb2,spaceGroup:P-62m,id:mp-15297} |
| RD_662433684451_000 | computation | Reference Data From Materials Project: {formula:La3CBr5,spaceGroup:C2/c,id:mp-568484} |
| RD_662461280988_000 | computation | Reference Data From Materials Project: {formula:YCd2,spaceGroup:P6/mmm,id:mp-1331} |
| RD_662464751162_000 | computation | Reference Data From Materials Project: {formula:NiF2,spaceGroup:Pmnn,id:mp-566755} |
| RD_662470016365_000 | computation | Reference Data From Materials Project: {formula:K2NbO6,spaceGroup:Imm2,id:mp-675298} |
| RD_662488549401_000 | computation | Reference Data From Materials Project: {formula:Al2PbSe4,spaceGroup:Cccm,id:mp-675374} |
| RD_662493981909_000 | computation | Reference Data From Materials Project: {formula:Ba7Cu3H17,spaceGroup:P31c,id:mp-707874} |
| RD_662511422107_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pnnn,id:mp-555676} |
| RD_662513156377_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P-1,id:mp-769704} |
| RD_662517347680_000 | computation | Reference Data From Materials Project: {formula:Li2MnF6,spaceGroup:P-31m,id:mp-764430} |
| RD_662526284186_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 7 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_7atom_Si__TE_079901192840_000 and ClusterEnergyAndForces_7atom_Si__TE_079901192840_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_662557083336_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-557418} |
| RD_662567433163_000 | computation | Reference Data From Materials Project: {formula:Ti2(SO4)3,spaceGroup:R-3,id:mp-768516} |
| RD_662572095420_000 | computation | Reference Data From Materials Project: {formula:TiTlPO5,spaceGroup:Pc2_1n,id:mp-6706} |
| RD_662586905325_000 | computation | Reference Data From Materials Project: {formula:Sr(AsRh)2,spaceGroup:I4/mmm,id:mp-569006} |
| RD_662659869324_000 | computation | Reference Data From Materials Project: {formula:LaCoTe,spaceGroup:F-43m,id:mp-961695} |
| RD_662673726589_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_662674548164_000 | computation | Reference Data From Materials Project: {formula:K4TiO4,spaceGroup:Cmcm,id:mp-754377} |
| RD_662691687430_000 | computation | Reference Data From Materials Project: {formula:ScGeAu,spaceGroup:P6_3mc,id:mp-9350} |
| RD_662709215289_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_662711266139_000 | computation | Reference Data From Materials Project: {formula:NiSe2,spaceGroup:Pa3,id:mp-20901} |
| RD_662712516995_000 | computation | Reference Data From Materials Project: {formula:EuSnF7,spaceGroup:P2_1/c,id:mp-21580} |
| RD_662733358079_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_662737200149_000 | computation | Reference Data From Materials Project: {formula:LiUBO5,spaceGroup:P2_1/c,id:mp-556156} |
| RD_662748208180_000 | computation | Reference Data From Materials Project: {formula:MnAsRu,spaceGroup:P-62m,id:mp-10049} |
| RD_662763635929_000 | computation | Reference Data From Materials Project: {formula:Sm3NbSe3O4,spaceGroup:Pnma,id:mp-555559} |
| RD_662800256089_000 | computation | Reference Data From Materials Project: {formula:Tm3InN,spaceGroup:Pm-3m,id:mp-19847} |
| RD_662806648893_000 | computation | Reference Data From Materials Project: {formula:LuMoClO4,spaceGroup:P-1,id:mp-567057} |
| RD_662813285602_000 | computation | Reference Data From Materials Project: {formula:MoO3,spaceGroup:Pc,id:mp-705538} |
| RD_662816063727_000 | computation | Reference Data From Materials Project: {formula:Na5B2P3O13,spaceGroup:P2_1,id:mp-557836} |
| RD_662820075583_000 | computation | Reference Data From Materials Project: {formula:Ho2(SO4)3,spaceGroup:R-3c,id:mp-768978} |
| RD_662842771980_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2(FeO4)2,spaceGroup:P-1,id:mp-762702} |
| RD_662844752119_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO4)2,spaceGroup:P2_1/c,id:mp-767216} |
| RD_662853206231_000 | computation | Reference Data From Materials Project: {formula:LiCoCSO7,spaceGroup:P2_1,id:mp-773196} |
| RD_662853244510_000 | computation | Reference Data From Materials Project: {formula:Y(MnGe)6,spaceGroup:P6/mmm,id:mp-22267} |
| RD_662853344845_000 | computation | Reference Data From Materials Project: {formula:Sm3Se4,spaceGroup:I-43d,id:mp-1344} |
| RD_662853905034_000 | computation | Reference Data From Materials Project: {formula:U12O19,spaceGroup:P3m1,id:mp-684907} |
| RD_662860357415_000 | computation | Reference Data From Materials Project: {formula:Pr3Sb5O12,spaceGroup:I-43m,id:mp-2973} |
| RD_662865648861_000 | computation | Reference Data From Materials Project: {formula:Mn7Sb(PO4)12,spaceGroup:P1,id:mp-776832} |
| RD_662906318218_000 | computation | Reference Data From Materials Project: {formula:K4ZrH10C8O21,spaceGroup:P2_1/c,id:mp-706605} |
| RD_662928156026_000 | computation | Reference Data From Materials Project: {formula:Sr,spaceGroup:Fm-3m,id:mp-76} |
| RD_662929274441_000 | computation | Reference Data From Materials Project: {formula:Ta5Ge3,spaceGroup:I4/mcm,id:mp-17593} |
| RD_662943510997_000 | computation | Reference Data From Materials Project: {formula:NaV(OF)2,spaceGroup:P2_1,id:mp-18953} |
| RD_662959403048_000 | computation | Reference Data From Materials Project: {formula:K4Na2H18Pd(IO10)2,spaceGroup:P-1,id:mp-757218} |
| RD_662964145673_000 | computation | Reference Data From Materials Project: {formula:Hf3(SiCu)4,spaceGroup:Immm,id:mp-10245} |
| RD_662968387214_000 | computation | Reference Data From Materials Project: {formula:Ho2Zr2O7,spaceGroup:Fd-3m,id:mp-756066} |
| RD_663009926202_000 | computation | Reference Data From Materials Project: {formula:Nd3RuO7,spaceGroup:Cmcm,id:mp-17753} |
| RD_663022410231_000 | computation | Reference Data From Materials Project: {formula:CaSO4,spaceGroup:P6_422,id:mp-556372} |
| RD_663032360358_000 | computation | Reference Data From Materials Project: {formula:LiFePH2O5,spaceGroup:P2_1ab,id:mp-780206} |
| RD_663057566557_000 | computation | Reference Data From Materials Project: {formula:Li7CuO4,spaceGroup:P4_2/nmc,id:mp-780217} |
| RD_663073393375_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(BO3)2,spaceGroup:P2_1/c,id:mp-765262} |
| RD_663076902598_000 | computation | Reference Data From Materials Project: {formula:Pr(SiCu)2,spaceGroup:I4/mmm,id:mp-4014} |
| RD_663080131085_000 | computation | Te in AFLOW crystal prototype A_hP3_152_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_663095230118_000 | computation | Reference Data From Materials Project: {formula:Dy2Hf2O7,spaceGroup:Fd-3m,id:mp-3611} |
| RD_663104882575_000 | computation | Reference Data From Materials Project: {formula:LaSiBO5,spaceGroup:P3_121,id:mp-6267} |
| RD_663105178019_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Ni3O10,spaceGroup:P-1,id:mp-762924} |
| RD_663112659882_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4_2/nbc,id:mp-559347} |
| RD_663140842307_000 | computation | Reference Data From Materials Project: {formula:RbVF3,spaceGroup:Pm-3m,id:mp-556424} |
| RD_663146764599_000 | computation | Reference Data From Materials Project: {formula:Na3Mn20O40,spaceGroup:Cm,id:mp-764437} |
| RD_663147270342_000 | computation | Reference Data From Materials Project: {formula:Li7NbS6,spaceGroup:P2_13,id:mp-768990} |
| RD_663148760475_000 | computation | Reference Data From Materials Project: {formula:NdMnO3,spaceGroup:Pbnm,id:mp-25051} |
| RD_663154087809_000 | computation | Reference Data From Materials Project: {formula:K2NClO3,spaceGroup:Pmnb,id:mp-559513} |
| RD_663157338191_000 | computation | Reference Data From Materials Project: {formula:Li2VO2,spaceGroup:P-3m1,id:mp-774411} |
| RD_663165694194_000 | computation | Reference Data From Materials Project: {formula:K2W3O10,spaceGroup:P2/c,id:mp-773966} |
| RD_663192727506_000 | computation | Reference Data From Materials Project: {formula:Cs4CO4,spaceGroup:I-42m,id:mp-645303} |
| RD_663201464565_000 | computation | Reference Data From Materials Project: {formula:Sr5(IrO3)6,spaceGroup:Im3,id:mp-766034} |
| RD_663213513959_000 | computation | Reference Data From Materials Project: {formula:CeAlPd,spaceGroup:P-62m,id:mp-21158} |
| RD_663224238712_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_663272426932_000 | computation | Reference Data From Materials Project: {formula:SbIrC2(OF3)2,spaceGroup:P-4n2,id:mp-557748} |
| RD_663298310822_000 | computation | Reference Data From Materials Project: {formula:FeH4C3O5,spaceGroup:Pc,id:mp-567010} |
| RD_663301090736_000 | computation | Reference Data From Materials Project: {formula:Dy3NbO7,spaceGroup:P1,id:mp-676951} |
| RD_663305008747_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:C2/c,id:mp-705011} |
| RD_663310036662_000 | computation | Reference Data From Materials Project: {formula:Ag3Sn2(GeP2)3,spaceGroup:I-43m,id:mp-17568} |
| RD_663318945812_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_663320952821_000 | computation | Reference Data From Materials Project: {formula:LaP5Cl18O17,spaceGroup:P2_1,id:mp-565354} |
| RD_663333666589_000 | computation | Reference Data From Materials Project: {formula:TiTeOs,spaceGroup:F-43m,id:mp-961646} |
| RD_663341699434_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:P1,id:mp-851014} |
| RD_663349552853_000 | computation | INa 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_663349978151_000 | computation | Reference Data From Materials Project: {formula:HI3O8,spaceGroup:P2_1/c,id:mp-625928} |
| RD_663354534897_000 | computation | Reference Data From Materials Project: {formula:Pu2InPt2,spaceGroup:P4/mbm,id:mp-640470} |
| RD_663364720857_000 | computation | Reference Data From Materials Project: {formula:BaCe2FeS5,spaceGroup:I4/mcm,id:mp-16532} |
| RD_663380298725_000 | computation | Reference Data From Materials Project: {formula:Sr4In13Au9,spaceGroup:P-6m2,id:mp-570807} |
| RD_663442797317_000 | computation | Reference Data From Materials Project: {formula:Bi6PtBr10,spaceGroup:Pbnm,id:mp-583499} |
| RD_663463273656_000 | computation | Reference Data From Materials Project: {formula:Nd3PbC,spaceGroup:Pm-3m,id:mp-20808} |
| RD_663466790773_000 | computation | Reference Data From Materials Project: {formula:BaCaRu2,spaceGroup:F-43m,id:mp-631512} |
| RD_663472849076_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)2,spaceGroup:P1,id:mp-767083} |
| RD_663485194003_000 | computation | Reference Data From Materials Project: {formula:Sr3Ta4(O6F)2,spaceGroup:R-3m,id:mp-756810} |
| RD_663485355353_000 | computation | Reference Data From Materials Project: {formula:LiNbRh2,spaceGroup:Fm-3m,id:mp-864631} |
| RD_663546649515_000 | computation | Reference Data From Materials Project: {formula:Li2CuAs,spaceGroup:P6_3/mmc,id:mp-15686} |
| RD_663568542604_000 | computation | Reference Data From Materials Project: {formula:Li3VF6,spaceGroup:C2/c,id:mp-776733} |
| RD_663582375565_000 | computation | Reference Data From Materials Project: {formula:RbCr5Se8,spaceGroup:C2/m,id:mp-28818} |
| RD_663590522373_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2(CO3)3,spaceGroup:Cm2m,id:mp-761992} |
| RD_663594801114_000 | computation | Reference Data From Materials Project: {formula:NdMgGa,spaceGroup:P-62m,id:mp-11155} |
| RD_663602805476_000 | computation | Reference Data From Materials Project: {formula:BaSr2I6,spaceGroup:P321,id:mp-752439} |
| RD_663603355206_000 | computation | BC in AFLOW crystal prototype AB7_hR8_160_a_7a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_663603786435_000 | computation | Reference Data From Materials Project: {formula:Ba3SrTa2O9,spaceGroup:P-3m1,id:mp-7980} |
| RD_663624732676_000 | computation | Reference Data From Materials Project: {formula:Zn2Te3O8,spaceGroup:C2/c,id:mp-3502} |
| RD_663626698585_000 | computation | Reference Data From Materials Project: {formula:Li8Bi2(MoO4)7,spaceGroup:I-4,id:mp-566159} |
| RD_663650205280_000 | computation | Reference Data From Materials Project: {formula:EuOF,spaceGroup:R-3m,id:mp-22338} |
| RD_663720155070_000 | computation | Reference Data From Materials Project: {formula:SrBiO3,spaceGroup:P2_1/c,id:mp-29164} |
| RD_663722682855_000 | computation | Reference Data From Materials Project: {formula:FeTe,spaceGroup:P4/nmm,id:mp-21273} |
| RD_663756725691_000 | computation | Reference Data From Materials Project: {formula:Li2UBr6,spaceGroup:P-31c,id:mp-531472} |
| RD_663769404128_000 | computation | Reference Data From Materials Project: {formula:VSe,spaceGroup:P6_3/mmc,id:mp-29131} |
| RD_663772533819_000 | computation | Reference Data From Materials Project: {formula:PuIn3,spaceGroup:Pm-3m,id:mp-20360} |
| RD_663775397684_000 | computation | Reference Data From Materials Project: {formula:TaOsPb,spaceGroup:F-43m,id:mp-631364} |
| RD_663776711376_000 | computation | Reference Data From Materials Project: {formula:Li(CuO2)2,spaceGroup:Fd-3m,id:mp-25385} |
| RD_663799771200_000 | computation | Reference Data From Materials Project: {formula:Cs(BH)3,spaceGroup:Fm-3m,id:mp-23951} |
| RD_663803253929_000 | computation | Reference Data From Materials Project: {formula:Dy3Mn3Ga2Si,spaceGroup:P-62m,id:mp-21038} |
| RD_663827695600_000 | computation | Reference Data From Materials Project: {formula:Pr2CuO4,spaceGroup:Ccme,id:mp-16115} |
| RD_663839963873_000 | computation | Reference Data From Materials Project: {formula:Be12Pt,spaceGroup:I4/mmm,id:mp-571622} |
| RD_663854721493_000 | computation | Reference Data From Materials Project: {formula:Ti(TlSe)4,spaceGroup:P2_1/c,id:mp-540940} |
| RD_663858268706_000 | computation | Reference Data From Materials Project: {formula:Li2Si2CuO6,spaceGroup:F2dd,id:mp-757685} |
| RD_663882001527_000 | computation | FeTi in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_663898751581_000 | computation | Reference Data From Materials Project: {formula:Te2Os,spaceGroup:Pa3,id:mp-2142} |
| RD_663914945234_000 | computation | Reference Data From Materials Project: {formula:Ho2S3,spaceGroup:P2_1/m,id:mp-878} |
| RD_663946721040_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_663972583420_000 | computation | Reference Data From Materials Project: {formula:Mg3BH2O5F,spaceGroup:Pm,id:mp-677193} |
| RD_663980893481_000 | computation | Reference Data From Materials Project: {formula:NaSm2Cl6,spaceGroup:P3,id:mp-676129} |
| RD_663984312299_000 | computation | Reference Data From Materials Project: {formula:ZrFeSe,spaceGroup:F-43m,id:mp-961651} |
| RD_664006145377_000 | computation | Reference Data From Materials Project: {formula:CuO,spaceGroup:Fm-3m,id:mp-14549} |
| RD_664007552427_000 | computation | Reference Data From Materials Project: {formula:Th2Ni7,spaceGroup:P6_3/mmc,id:mp-867004} |
| RD_664020658742_000 | computation | Reference Data From Materials Project: {formula:Nd2(MoO4)3,spaceGroup:C2/c,id:mp-698669} |
| RD_664026268992_000 | computation | Reference Data From Materials Project: {formula:ThNb4O12,spaceGroup:I4/mmm,id:mp-757953} |
| RD_664072325320_000 | computation | Reference Data From Materials Project: {formula:SrMnO3,spaceGroup:C222_1,id:mp-568977} |
| RD_664077779053_000 | computation | Reference Data From Materials Project: {formula:Li3Bi(PO4)2,spaceGroup:P2_1/m,id:mp-850185} |
| RD_664078091369_000 | computation | Reference Data From Materials Project: {formula:Ba2UCoO6,spaceGroup:Fm-3m,id:mp-24858} |
| RD_664116902657_000 | computation | Reference Data From Materials Project: {formula:ScCd,spaceGroup:Pm-3m,id:mp-1211} |
| RD_664147019502_000 | computation | Reference Data From Materials Project: {formula:AuF3,spaceGroup:P6_122,id:mp-942} |
| RD_664149454728_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_664160888355_000 | computation | Reference Data From Materials Project: {formula:NiH6(CO3)2,spaceGroup:P2_1/c,id:mp-25718} |
| RD_664187246585_000 | computation | Reference Data From Materials Project: {formula:Mg(AlSi)2,spaceGroup:P-3m1,id:mp-3833} |
| RD_664192749041_000 | computation | Reference Data From Materials Project: {formula:LiNi2(PO4)3,spaceGroup:C2/c,id:mp-32337} |
| RD_664212370214_000 | computation | Reference Data From Materials Project: {formula:Sc2IrPd,spaceGroup:Fm-3m,id:mp-862336} |
| RD_664221228824_000 | computation | Reference Data From Materials Project: {formula:Fe2CuAs2(HO5)2,spaceGroup:P-1,id:mp-762871} |
| RD_664227209694_000 | computation | Reference Data From Materials Project: {formula:AgC3N3O,spaceGroup:Pcab,id:mp-650510} |
| RD_664230854818_000 | computation | Reference Data From Materials Project: {formula:Zr9ScO20,spaceGroup:P1,id:mp-674976} |
| RD_664231939623_000 | computation | Reference Data From Materials Project: {formula:NbSbF10,spaceGroup:P-1,id:mp-27472} |
| RD_664252913943_000 | computation | Reference Data From Materials Project: {formula:Li2UO4,spaceGroup:I4/mmm,id:mp-7724} |
| RD_664257822247_000 | computation | Reference Data From Materials Project: {formula:Pm2LiPt,spaceGroup:Fm-3m,id:mp-862842} |
| RD_664266061632_000 | computation | Reference Data From Materials Project: {formula:Li2SbPd,spaceGroup:F-43m,id:mp-10180} |
| RD_664276239390_000 | computation | U in AFLOW crystal prototype A_oC4_63_c (alpha-Uranium). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_664284590335_000 | computation | HgTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_664285512401_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_664308284972_000 | computation | Reference Data From Materials Project: {formula:CaNd2Ti2ZnO9,spaceGroup:P1,id:mp-677231} |
| RD_664311134149_000 | computation | Reference Data From Materials Project: {formula:LuGaO3,spaceGroup:P6_3/mmc,id:mp-755342} |
| RD_664319982552_000 | computation | FeN in AFLOW crystal prototype A3B_oP16_62_cd_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_664329598932_000 | computation | Reference Data From Materials Project: {formula:InPt3C,spaceGroup:Pm-3m,id:mp-20796} |
| RD_664331110037_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_907212854318_000 and ClusterEnergyAndForces_4atom_Si__TE_907212854318_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_664337235371_000 | computation | Reference Data From Materials Project: {formula:Tb3CuGeS7,spaceGroup:P6_3,id:mp-557517} |
| RD_664342555230_000 | computation | Reference Data From Materials Project: {formula:PuAs,spaceGroup:Fm-3m,id:mp-2548} |
| RD_664375828420_000 | computation | Reference Data From Materials Project: {formula:Mn3Bi(CO)15,spaceGroup:P2_1/c,id:mp-651122} |
| RD_664387043208_000 | computation | OTi 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_664410936585_000 | computation | Reference Data From Materials Project: {formula:AlNi3,spaceGroup:Pm-3m,id:mp-2593} |
| RD_664414524878_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P2_1/c,id:mp-770166} |
| RD_664417520608_000 | computation | Reference Data From Materials Project: {formula:Er2MgIn,spaceGroup:Fm-3m,id:mp-863702} |
| RD_664433785878_000 | computation | Reference Data From Materials Project: {formula:NaSc(BH4)4,spaceGroup:Cmcm,id:mp-866649} |
| RD_664433823721_000 | computation | Reference Data From Materials Project: {formula:La2Sn2O7,spaceGroup:Fd-3m,id:mp-4086} |
| RD_664454266516_000 | computation | Reference Data From Materials Project: {formula:Li9Bi3P8O29,spaceGroup:P-3c1,id:mp-585305} |
| RD_664455395987_000 | computation | AlU in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_664458911612_000 | computation | Reference Data From Materials Project: {formula:Nd4MgRu,spaceGroup:F-43m,id:mp-605835} |
| RD_664481933915_000 | computation | Reference Data From Materials Project: {formula:GaBiO3,spaceGroup:Pm-3m,id:mp-22979} |
| RD_664517681802_000 | computation | Reference Data From Materials Project: {formula:LiAlPt2,spaceGroup:Fm-3m,id:mp-862296} |
| RD_664520399400_000 | computation | Reference Data From Materials Project: {formula:Cd,spaceGroup:P6_3/mmc,id:mp-94} |
| RD_664523458658_000 | computation | Reference Data From Materials Project: {formula:Li3VSiO5,spaceGroup:P-1,id:mp-868589} |
| RD_664544686392_000 | computation | Reference Data From Materials Project: {formula:SmMg3,spaceGroup:Fm-3m,id:mp-30779} |
| RD_664567532295_000 | computation | Reference Data From Materials Project: {formula:Li,spaceGroup:Fm-3m,id:mp-51} |
| RD_664610012404_000 | computation | SiTi in AFLOW crystal prototype A2B_oF24_70_e_a (TiSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_664611595870_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764650} |
| RD_664620289584_000 | computation | Reference Data From Materials Project: {formula:Li6V2O5F2,spaceGroup:P-1,id:mp-764951} |
| RD_664627787152_000 | computation | Reference Data From Materials Project: {formula:Li4CrCo2Ni3(PO4)6,spaceGroup:P1,id:mp-776777} |
| RD_664650868076_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:Pmmn,id:mp-778314} |
| RD_664662029429_000 | computation | Reference Data From Materials Project: {formula:NaLi2AsO4,spaceGroup:P2_1nm,id:mp-9066} |
| RD_664681195104_000 | computation | Reference Data From Materials Project: {formula:CeAl4,spaceGroup:I4/mmm,id:mp-2289} |
| RD_664689625381_000 | computation | Reference Data From Materials Project: {formula:Li2Cu3F8,spaceGroup:Cc,id:mp-753572} |
| RD_664702339570_000 | computation | Reference Data From Materials Project: {formula:UTeN,spaceGroup:P4/nmm,id:mp-3402} |
| RD_664705977322_000 | computation | Reference Data From Materials Project: {formula:AsH6NO4,spaceGroup:I-42d,id:mp-703470} |
| RD_664711762227_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_664738166249_000 | computation | Reference Data From Materials Project: {formula:NaCaGaSi2O7,spaceGroup:P2_12_12_1,id:mp-698690} |
| RD_664745610406_000 | computation | Reference Data From Materials Project: {formula:Na5(WO3)13,spaceGroup:P-1,id:mp-764363} |
| RD_664758313661_000 | computation | Reference Data From Materials Project: {formula:Nb3Os,spaceGroup:Pm-3n,id:mp-1932} |
| RD_664769691266_000 | computation | Reference Data From Materials Project: {formula:Li34(YSb2)13,spaceGroup:P3m1,id:mp-530670} |
| RD_664775994116_000 | computation | Reference Data From Materials Project: {formula:Li3Ga(BO3)2,spaceGroup:P-1,id:mp-556014} |
| RD_664777343471_000 | computation | Reference Data From Materials Project: {formula:RbFeSe2,spaceGroup:C2/c,id:mp-7086} |
| RD_664779616711_000 | computation | Reference Data From Materials Project: {formula:BaSr2Mn2(Si2O7)2,spaceGroup:C2,id:mp-19122} |
| RD_664792909737_000 | computation | Reference Data From Materials Project: {formula:CsRb2PdF5,spaceGroup:P4/mbm,id:mp-8202} |
| RD_664796357591_000 | computation | Reference Data From Materials Project: {formula:AlH36C12S6(ClO2)3,spaceGroup:R-3,id:mp-24764} |
| RD_664799643121_000 | computation | Reference Data From Materials Project: {formula:Bi2Os2O7,spaceGroup:Fd-3m,id:mp-554545} |
| RD_664806882607_000 | computation | Reference Data From Materials Project: {formula:MnPtF6,spaceGroup:R-3,id:mp-557668} |
| RD_664836324563_000 | computation | Reference Data From Materials Project: {formula:Li2ZnSnS4,spaceGroup:Pc,id:mp-555186} |
| RD_664846159398_000 | computation | Reference Data From Materials Project: {formula:IClO,spaceGroup:R-3,id:mp-752422} |
| RD_664848604136_000 | computation | Reference Data From Materials Project: {formula:NaV2O4,spaceGroup:Pmnb,id:mp-642750} |
| RD_664858199653_000 | computation | Reference Data From Materials Project: {formula:V6O5F19,spaceGroup:P1,id:mp-763308} |
| RD_664886145310_000 | computation | Reference Data From Materials Project: {formula:Nd(HO)3,spaceGroup:P6_3/m,id:mp-625397} |
| RD_664888026740_000 | computation | Reference Data From Materials Project: {formula:K2Co(PO3)4,spaceGroup:Cc,id:mp-547521} |
| RD_664894285455_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_755704961602_000 and ClusterEnergyAndForces_4atom_Si__TE_755704961602_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_664968263590_000 | computation | OSi in AFLOW crystal prototype A2B_mP48_14_8e_4e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_664975689950_000 | computation | Reference Data From Materials Project: {formula:NaYSn,spaceGroup:F-43m,id:mp-962064} |
| RD_664977043846_000 | computation | OV in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_664986283093_000 | computation | Reference Data From Materials Project: {formula:MgCuSn,spaceGroup:F-43m,id:mp-11361} |
| RD_664999558493_000 | computation | Reference Data From Materials Project: {formula:Er5Ga3,spaceGroup:P6_3/mcm,id:mp-11368} |
| RD_665004696776_000 | computation | Reference Data From Materials Project: {formula:Pr10(B3C4)3,spaceGroup:P4_12_12,id:mp-567719} |
| RD_665041440645_000 | computation | Reference Data From Materials Project: {formula:GdMgZn2,spaceGroup:Fm-3m,id:mp-865883} |
| RD_665052603369_000 | computation | Reference Data From Materials Project: {formula:CuAu3,spaceGroup:Pm-3m,id:mp-2103} |
| RD_665068250119_000 | computation | Reference Data From Materials Project: {formula:Re3(SeCl)7,spaceGroup:Pmca,id:mp-679999} |
| RD_665112467668_000 | computation | Reference Data From Materials Project: {formula:LiAl3Si9(N7O)2,spaceGroup:P1,id:mp-695365} |
| RD_665143963684_000 | computation | Reference Data From Materials Project: {formula:LiBH2OF4,spaceGroup:Pbnn,id:mp-730585} |
| RD_665146853712_000 | computation | Reference Data From Materials Project: {formula:SrTa2Bi2O9,spaceGroup:C2ce,id:mp-559951} |
| RD_665187163322_000 | computation | Reference Data From Materials Project: {formula:Mg2TiO4,spaceGroup:P4_122,id:mp-757031} |
| RD_665218537334_000 | computation | Reference Data From Materials Project: {formula:Eu(ScSe2)2,spaceGroup:Pmnb,id:mp-607044} |
| RD_665220989774_000 | computation | Reference Data From Materials Project: {formula:Ti(TlS)4,spaceGroup:P2_1/c,id:mp-540939} |
| RD_665251610520_000 | computation | Reference Data From Materials Project: {formula:RbVPO5,spaceGroup:P2_12_12_1,id:mp-654373} |
| RD_665261187722_000 | computation | Reference Data From Materials Project: {formula:FeCoO4,spaceGroup:P2/m,id:mp-771871} |
| RD_665269928961_000 | computation | Reference Data From Materials Project: {formula:HfGa,spaceGroup:Pmab,id:mp-510188} |
| RD_665270160021_000 | computation | Reference Data From Materials Project: {formula:LaTiGe3,spaceGroup:P6_3/mmc,id:mp-20085} |
| RD_665272205613_000 | computation | Reference Data From Materials Project: {formula:Ag3P11,spaceGroup:Cm,id:mp-27821} |
| RD_665280791900_000 | computation | Reference Data From Materials Project: {formula:LiMn2P3O10,spaceGroup:P2_1/m,id:mp-32005} |
| RD_665294752345_000 | computation | Ce in AFLOW crystal prototype A_hP2_194_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_665313538053_000 | computation | Reference Data From Materials Project: {formula:Li2VCrP2(O4F)2,spaceGroup:P-1,id:mp-763877} |
| RD_665314768178_000 | computation | Reference Data From Materials Project: {formula:LiSnP2O7,spaceGroup:P2_1,id:mp-753973} |
| RD_665333210946_000 | computation | Reference Data From Materials Project: {formula:SmCd2,spaceGroup:P6/mmm,id:mp-30495} |
| RD_665336329415_000 | computation | Reference Data From Materials Project: {formula:LiMn3(BO3)3,spaceGroup:P-1,id:mp-780524} |
| RD_665346054055_000 | computation | Reference Data From Materials Project: {formula:Ga2WSe,spaceGroup:Fm-3m,id:mp-631305} |
| RD_665358691890_000 | computation | Reference Data From Materials Project: {formula:SiCN,spaceGroup:F-43m,id:mp-8003} |
| RD_665364391619_000 | computation | Reference Data From Materials Project: {formula:Na4U(MoO4)4,spaceGroup:I4_1/a,id:mp-567160} |
| RD_665375172825_000 | computation | Reference Data From Materials Project: {formula:MnV4NiO12,spaceGroup:C2,id:mp-853162} |
| RD_665385367714_000 | computation | Reference Data From Materials Project: {formula:Ca3Cu3(PO4)4,spaceGroup:P2_1/c,id:mp-6118} |
| RD_665389474156_000 | computation | Reference Data From Materials Project: {formula:Li4MnP6(H4O11)2,spaceGroup:P-1,id:mp-780144} |
| RD_665391330217_000 | computation | Reference Data From Materials Project: {formula:Sb2Os,spaceGroup:Pmnn,id:mp-2695} |
| RD_665411319322_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2Mn5O12,spaceGroup:P1,id:mp-763830} |
| RD_665414465238_000 | computation | Reference Data From Materials Project: {formula:Ho3(AlNi3)2,spaceGroup:Im-3m,id:mp-30791} |
| RD_665416925503_000 | computation | Reference Data From Materials Project: {formula:Li11Ge6,spaceGroup:Ccmm,id:mp-29631} |
| RD_665418611866_000 | computation | Reference Data From Materials Project: {formula:Ca(Cu2As)2,spaceGroup:R-3m,id:mp-28006} |
| RD_665418946334_000 | computation | Reference Data From Materials Project: {formula:Li3Ce5Ge4,spaceGroup:C2mm,id:mp-20063} |
| RD_665419625766_000 | computation | OSi in AFLOW crystal prototype A2B_oP24_19_4a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_665450303128_000 | computation | Reference Data From Materials Project: {formula:Sb2RuC6(OF2)6,spaceGroup:P4/mnc,id:mp-6891} |
| RD_665493815148_000 | computation | Reference Data From Materials Project: {formula:Ni3(PO4)2,spaceGroup:P2_1/c,id:mp-25712} |
| RD_665513237481_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P31c,id:mp-31537} |
| RD_665554614426_000 | computation | Reference Data From Materials Project: {formula:LiCu2Sn,spaceGroup:P6_3/mmc,id:mp-569834} |
| RD_665564416765_000 | computation | Reference Data From Materials Project: {formula:Na3TmSi2O7,spaceGroup:P6_3,id:mp-555421} |
| RD_665570929530_000 | computation | Reference Data From Materials Project: {formula:LiLaNb4O12,spaceGroup:P4/mmm,id:mp-775122} |
| RD_665577356314_000 | computation | Reference Data From Materials Project: {formula:K2GeSe4,spaceGroup:P2_1/c,id:mp-29022} |
| RD_665587625627_000 | computation | Reference Data From Materials Project: {formula:Ba7Ca2Mn5O20,spaceGroup:R-3m,id:mp-687011} |
| RD_665590775814_000 | computation | Reference Data From Materials Project: {formula:HoGa3,spaceGroup:Pm-3m,id:mp-2688} |
| RD_665597112246_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5(Fe2O9)2,spaceGroup:P2/m,id:mp-769449} |
| RD_665607908792_000 | computation | Reference Data From Materials Project: {formula:Na5Y(CO3)4,spaceGroup:P2_1/c,id:mp-560919} |
| RD_665615757041_000 | computation | Reference Data From Materials Project: {formula:Ta2O5,spaceGroup:P1,id:mp-684897} |
| RD_665625365269_000 | computation | Reference Data From Materials Project: {formula:TbAg3H6C6(N2O)3,spaceGroup:P6_3/mcm,id:mp-23772} |
| RD_665639282749_000 | computation | Reference Data From Materials Project: {formula:PSe,spaceGroup:P2_1/c,id:mp-28885} |
| RD_665647289760_000 | computation | Pb 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_665673893426_000 | computation | Reference Data From Materials Project: {formula:Li2TiCoO4,spaceGroup:I-4m2,id:mp-761572} |
| RD_665674402612_000 | computation | Reference Data From Materials Project: {formula:Sn3BrF5,spaceGroup:P2_1/c,id:mp-23452} |
| RD_665680649279_000 | computation | Reference Data From Materials Project: {formula:Na6Sn2S7,spaceGroup:C2/c,id:mp-4907} |
| RD_665682004290_000 | computation | Reference Data From Materials Project: {formula:MgCN2,spaceGroup:I-42d,id:mp-15702} |
| RD_665707275279_000 | computation | Reference Data From Materials Project: {formula:Pr5(Mo3Se4)12,spaceGroup:P-1,id:mp-685447} |
| RD_665732416603_000 | computation | Reference Data From Materials Project: {formula:KHgC3(SN)3,spaceGroup:P2_1/m,id:mp-630760} |
| RD_665746362353_000 | computation | Reference Data From Materials Project: {formula:RbMgCl3,spaceGroup:P6_3/mmc,id:mp-662499} |
| RD_665778356562_000 | computation | Reference Data From Materials Project: {formula:LiMnSiO4,spaceGroup:Pcmn,id:mp-780825} |
| RD_665802461153_000 | computation | Reference Data From Materials Project: {formula:LiBH4,spaceGroup:P6_3mc,id:mp-644223} |
| RD_665817969054_000 | computation | Reference Data From Materials Project: {formula:LiCo2OF5,spaceGroup:Cc,id:mp-780316} |
| RD_665842960693_000 | computation | Reference Data From Materials Project: {formula:Li5FeO4,spaceGroup:Pcab,id:mp-19511} |
| RD_665849383245_000 | computation | Reference Data From Materials Project: {formula:Li5V3F14,spaceGroup:Pna2_1,id:mp-780928} |
| RD_665855798676_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_665861007167_000 | computation | Reference Data From Materials Project: {formula:MnS,spaceGroup:Fm-3m,id:mp-2065} |
| RD_665861411814_000 | computation | Reference Data From Materials Project: {formula:AgCN,spaceGroup:R3m,id:mp-9519} |
| RD_665864495953_000 | computation | Reference Data From Materials Project: {formula:V2P2PbO10,spaceGroup:P2_1/c,id:mp-572711} |
| RD_665878498484_000 | computation | Reference Data From Materials Project: {formula:InSb,spaceGroup:Pm-3m,id:mp-10148} |
| RD_665896627728_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6_422,id:mp-557723} |
| RD_665900267627_000 | computation | Reference Data From Materials Project: {formula:EuNaP2O7,spaceGroup:P2_1/c,id:mp-6272} |
| RD_665903611855_000 | computation | Reference Data From Materials Project: {formula:K3BiO3,spaceGroup:I-43m,id:mp-29524} |
| RD_665956342227_000 | computation | Reference Data From Materials Project: {formula:Rb6O,spaceGroup:P6_3/m,id:mp-540855} |
| RD_665972777858_000 | computation | Reference Data From Materials Project: {formula:Co6Ge2(CO)19,spaceGroup:Cmce,id:mp-650858} |
| RD_665990975134_000 | computation | Sn in AFLOW crystal prototype A_tI4_141_a (betaSn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_666021484182_000 | computation | Reference Data From Materials Project: {formula:LiNd2Tl(MoO4)4,spaceGroup:C2/c,id:mp-630880} |
| RD_666031978218_000 | computation | Reference Data From Materials Project: {formula:RbV2SbO8,spaceGroup:Pmcn,id:mp-622258} |
| RD_666033440413_000 | computation | Reference Data From Materials Project: {formula:TlC,spaceGroup:Fm-3m,id:mp-567465} |
| RD_666055650627_000 | computation | Reference Data From Materials Project: {formula:BaCu2P2H2O9,spaceGroup:P2_12_12_1,id:mp-697156} |
| RD_666058397533_000 | computation | Reference Data From Materials Project: {formula:Li2AlAg,spaceGroup:F-43m,id:mp-31168} |
| RD_666078660731_000 | computation | Reference Data From Materials Project: {formula:Zn,spaceGroup:P6_3/mmc,id:mp-79} |
| RD_666087990961_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(PO3)4,spaceGroup:P2_1/c,id:mp-762492} |
| RD_666090818771_000 | computation | Reference Data From Materials Project: {formula:V2AsC,spaceGroup:P6_3/mmc,id:mp-10046} |
| RD_666143826770_000 | computation | Reference Data From Materials Project: {formula:Cs6K7,spaceGroup:P6_3/mmc,id:mp-569866} |
| RD_666144545426_000 | computation | Reference Data From Materials Project: {formula:VCuO3,spaceGroup:R-3,id:mp-504580} |
| RD_666194439919_000 | computation | Reference Data From Materials Project: {formula:Pr3RuO7,spaceGroup:Cmcm,id:mp-5433} |
| RD_666195957043_000 | computation | Reference Data From Materials Project: {formula:Li2GeF6,spaceGroup:P321,id:mp-5368} |
| RD_666204760701_000 | computation | Reference Data From Materials Project: {formula:VP(H2O3)2,spaceGroup:P2_1/c,id:mp-743586} |
| RD_666218718610_000 | computation | Reference Data From Materials Project: {formula:Cr3B7IO13,spaceGroup:F-43c,id:mp-566772} |
| RD_666220469124_000 | computation | Reference Data From Materials Project: {formula:Sr2BN2Cl,spaceGroup:Pmcn,id:mp-23131} |
| RD_666234661632_000 | computation | Reference Data From Materials Project: {formula:AcSnAu2,spaceGroup:Fm-3m,id:mp-865957} |
| RD_666266730839_000 | computation | Reference Data From Materials Project: {formula:FeNi,spaceGroup:P4/mmm,id:mp-2213} |
| RD_666267064114_000 | computation | Reference Data From Materials Project: {formula:Ta3N5,spaceGroup:Cmcm,id:mp-27488} |
| RD_666269725918_000 | computation | Reference Data From Materials Project: {formula:Ba2La6Mg4Ti3WO24,spaceGroup:C2/m,id:mp-744094} |
| RD_666272179151_000 | computation | Reference Data From Materials Project: {formula:H7ClO7,spaceGroup:Pcab,id:mp-558867} |
| RD_666278010848_000 | computation | Reference Data From Materials Project: {formula:Fe3B7IO13,spaceGroup:Pbc2_1,id:mp-579582} |
| RD_666313544749_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ar, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-23155) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_666318873639_000 | computation | Reference Data From Materials Project: {formula:BaSb2,spaceGroup:P2_1/m,id:mp-2196} |
| RD_666326728206_000 | computation | Reference Data From Materials Project: {formula:FeBiO3,spaceGroup:R3m,id:mp-24942} |
| RD_666348132925_000 | computation | Reference Data From Materials Project: {formula:Ta2Co4O9,spaceGroup:P-3c1,id:mp-863916} |
| RD_666364816869_000 | computation | Reference Data From Materials Project: {formula:Nd2Re3Si5,spaceGroup:P4/mnc,id:mp-22401} |
| RD_666370430482_000 | computation | Reference Data From Materials Project: {formula:MnP4O11,spaceGroup:P2_1/c,id:mp-567081} |
| RD_666378150302_000 | computation | Reference Data From Materials Project: {formula:CuBi2(SeO3)4,spaceGroup:P2_1/c,id:mp-556635} |
| RD_666379868517_000 | computation | Reference Data From Materials Project: {formula:InNi,spaceGroup:Pm-3m,id:mp-20997} |
| RD_666411647279_000 | computation | Reference Data From Materials Project: {formula:WSCl4,spaceGroup:P-1,id:mp-756473} |
| RD_666439418653_000 | computation | Reference Data From Materials Project: {formula:K3FeO2,spaceGroup:P4_12_12,id:mp-31898} |
| RD_666442373180_000 | computation | Reference Data From Materials Project: {formula:MnNb(PO4)2,spaceGroup:P2_1/m,id:mp-775045} |
| RD_666473337926_000 | computation | Reference Data From Materials Project: {formula:WOF4,spaceGroup:P2_1/c,id:mp-765187} |
| RD_666479018467_000 | computation | Reference Data From Materials Project: {formula:MgSc2,spaceGroup:Cmcm,id:mp-864941} |
| RD_666492887427_000 | computation | Reference Data From Materials Project: {formula:RbPb2Br5,spaceGroup:I4/mcm,id:mp-23043} |
| RD_666497676328_000 | computation | Reference Data From Materials Project: {formula:Mg(NiO2)4,spaceGroup:R-3m,id:mp-771873} |
| RD_666509281967_000 | computation | Reference Data From Materials Project: {formula:Gd2CCl2,spaceGroup:P-3m1,id:mp-29394} |
| RD_666533938275_000 | computation | InN 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_666537201155_000 | computation | Reference Data From Materials Project: {formula:Cr4Si4O13,spaceGroup:P-1,id:mp-768078} |
| RD_666550678791_000 | computation | Reference Data From Materials Project: {formula:Li3NbFe3O8,spaceGroup:C2/m,id:mp-772060} |
| RD_666551963310_000 | computation | Reference Data From Materials Project: {formula:Ba(HO)2,spaceGroup:P2_1/c,id:mp-626973} |
| RD_666559787643_000 | computation | Reference Data From Materials Project: {formula:Ba3La2Br12,spaceGroup:P4/mbm,id:mp-771951} |
| RD_666563209344_000 | computation | Reference Data From Materials Project: {formula:Co4Sn(CO)16,spaceGroup:F-43c,id:mp-653460} |
| RD_666582973264_000 | computation | Reference Data From Materials Project: {formula:BaGe2S5,spaceGroup:Fd-3m,id:mp-28710} |
| RD_666637271666_000 | computation | Reference Data From Materials Project: {formula:Te3W2Se4(Cl4O)2,spaceGroup:Cc,id:mp-566902} |
| RD_666642146399_000 | computation | Reference Data From Materials Project: {formula:TmGaO3,spaceGroup:P6_3cm,id:mp-768469} |
| RD_666672065299_000 | computation | Reference Data From Materials Project: {formula:Co3SbO8,spaceGroup:Cc,id:mp-761540} |
| RD_666673214484_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_212044769530_000 and ClusterEnergyAndForces_3atom_Si__TE_212044769530_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_666680203694_000 | computation | Reference Data From Materials Project: {formula:BaMn4O8,spaceGroup:I4/m,id:mp-541150} |
| RD_666687748021_000 | computation | Reference Data From Materials Project: {formula:BaCuSn2,spaceGroup:Cmcm,id:mp-5792} |
| RD_666704779981_000 | computation | Reference Data From Materials Project: {formula:Ca2PN3,spaceGroup:Cmce,id:mp-8977} |
| RD_666714594310_000 | computation | Reference Data From Materials Project: {formula:YCu,spaceGroup:Pm-3m,id:mp-712} |
| RD_666715413790_000 | computation | Reference Data From Materials Project: {formula:Sc2OsPt,spaceGroup:Fm-3m,id:mp-862364} |
| RD_666721109025_000 | computation | Reference Data From Materials Project: {formula:Li2CdAu,spaceGroup:Fm-3m,id:mp-865577} |
| RD_666729749483_000 | computation | Reference Data From Materials Project: {formula:CsTmO2,spaceGroup:P6_3/mmc,id:mp-753799} |
| RD_666746554680_000 | computation | Reference Data From Materials Project: {formula:K2NaAl3F12,spaceGroup:P2_1/m,id:mp-560176} |
| RD_666747431447_000 | computation | Reference Data From Materials Project: {formula:La4S3NCl3,spaceGroup:P6_3mc,id:mp-559256} |
| RD_666755506282_000 | computation | Reference Data From Materials Project: {formula:BaNi2(PO4)2,spaceGroup:R-3,id:mp-18909} |
| RD_666762674158_000 | computation | FeTi in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_666780801390_000 | computation | Reference Data From Materials Project: {formula:ReH4NO4,spaceGroup:I4_1/a,id:mp-24128} |
| RD_666786593560_000 | computation | Reference Data From Materials Project: {formula:CrGeRh,spaceGroup:F-43m,id:mp-961725} |
| RD_666789748181_000 | computation | Reference Data From Materials Project: {formula:MnAlPt2,spaceGroup:Fm-3m,id:mp-10893} |
| RD_666793874239_000 | computation | Reference Data From Materials Project: {formula:V2O5,spaceGroup:P2_1/m,id:mp-510568} |
| RD_666832551242_000 | computation | Reference Data From Materials Project: {formula:YMgTl,spaceGroup:P-62m,id:mp-11984} |
| RD_666832797982_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P2_1/c,id:mp-504264} |
| RD_666841245028_000 | computation | Reference Data From Materials Project: {formula:NaBe4SbO7,spaceGroup:P6_3mc,id:mp-8075} |
| RD_666854513087_000 | computation | Reference Data From Materials Project: {formula:Hf5Si3,spaceGroup:P6_3/mcm,id:mp-15965} |
| RD_666863738585_000 | computation | Reference Data From Materials Project: {formula:LaAgAu2,spaceGroup:Fm-3m,id:mp-867910} |
| RD_666873336242_000 | computation | Reference Data From Materials Project: {formula:Pr3Sn13Rh4,spaceGroup:Pm-3n,id:mp-683897} |
| RD_666876944575_000 | computation | Reference Data From Materials Project: {formula:Fe3OF5,spaceGroup:P2_1,id:mp-762873} |
| RD_666894649299_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:Pc,id:mp-763256} |
| RD_666922029599_000 | computation | Reference Data From Materials Project: {formula:Pr2InPd2,spaceGroup:P4/mbm,id:mp-21870} |
| RD_666930545535_000 | computation | Reference Data From Materials Project: {formula:Ce,spaceGroup:Im-3m,id:mp-10024} |
| RD_666946351502_000 | computation | Reference Data From Materials Project: {formula:BaLaCuTe3,spaceGroup:Pmnb,id:mp-17063} |
| RD_666960250641_000 | computation | Reference Data From Materials Project: {formula:K4Au6S5,spaceGroup:P-62c,id:mp-29341} |
| RD_666968998794_000 | computation | OV in AFLOW crystal prototype A2B_mP6_14_e_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_667015268232_000 | computation | Reference Data From Materials Project: {formula:Fe19(SiO4)12,spaceGroup:P-1,id:mp-775380} |
| RD_667019166366_000 | computation | Reference Data From Materials Project: {formula:Ti7O8,spaceGroup:Cm,id:mp-779692} |
| RD_667026903221_000 | computation | Reference Data From Materials Project: {formula:K2NaMo(OF)3,spaceGroup:P4_2nm,id:mp-706271} |
| RD_667028051577_000 | computation | Reference Data From Materials Project: {formula:Na2PH11O8,spaceGroup:Pmn2_1,id:mp-720570} |
| RD_667031881380_000 | computation | Reference Data From Materials Project: {formula:Fe4OF7,spaceGroup:P2_1,id:mp-778570} |
| RD_667052160588_000 | computation | OSi in AFLOW crystal prototype A2B_oC108_63_acd2fg2h_cfgh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_667057335974_000 | computation | Reference Data From Materials Project: {formula:LiV4(PO4)3,spaceGroup:Cmc2_1,id:mp-763395} |
| RD_667075062913_000 | computation | Reference Data From Materials Project: {formula:Sr(AlS2)2,spaceGroup:Fddd,id:mp-14424} |
| RD_667075066746_000 | computation | Reference Data From Materials Project: {formula:MgH8C4(N3O2)2,spaceGroup:P2_1/c,id:mp-560827} |
| RD_667075681102_000 | computation | Reference Data From Materials Project: {formula:Li5BiO5,spaceGroup:Cm,id:mp-29365} |
| RD_667086965171_000 | computation | Reference Data From Materials Project: {formula:Ba(MgBi)2,spaceGroup:P-3m1,id:mp-29209} |
| RD_667094667552_000 | computation | Reference Data From Materials Project: {formula:NiS2,spaceGroup:Pmnn,id:mp-849059} |
| RD_667098477615_000 | computation | Reference Data From Materials Project: {formula:Li2Si2NiO6,spaceGroup:Pmn2_1,id:mp-766931} |
| RD_667107077438_000 | computation | Reference Data From Materials Project: {formula:PmCdAu2,spaceGroup:Fm-3m,id:mp-862891} |
| RD_667125224383_000 | computation | NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_667156292197_000 | computation | Reference Data From Materials Project: {formula:Zr2SnC,spaceGroup:P6_3/mmc,id:mp-4613} |
| RD_667165295633_000 | computation | Reference Data From Materials Project: {formula:NdRh3,spaceGroup:P6_3/mmc,id:mp-864699} |
| RD_667172053182_000 | computation | Reference Data From Materials Project: {formula:YbPd,spaceGroup:Pm-3m,id:mp-2547} |
| RD_667179499209_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (O3V2 binary oxide (R. Friedrich), ICSD #94768). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_667184927687_000 | computation | Reference Data From Materials Project: {formula:Ti5P3,spaceGroup:Pcmn,id:mp-680570} |
| RD_667196804514_000 | computation | Reference Data From Materials Project: {formula:TbBa2NbO6,spaceGroup:I4/m,id:mp-6254} |
| RD_667197745913_000 | computation | Reference Data From Materials Project: {formula:YAl3,spaceGroup:P6_3/mmc,id:mp-865527} |
| RD_667210752629_000 | computation | Reference Data From Materials Project: {formula:Na11Bi5O16,spaceGroup:P4_232,id:mp-777789} |
| RD_667216886311_000 | computation | Reference Data From Materials Project: {formula:Li3Ni(SbO3)4,spaceGroup:P1,id:mp-849457} |
| RD_667261632119_000 | computation | Reference Data From Materials Project: {formula:CsAlCl4,spaceGroup:Pmcn,id:mp-27260} |
| RD_667266124787_000 | computation | Reference Data From Materials Project: {formula:SmAl3(PbO4)2,spaceGroup:Pn-3m,id:mp-21567} |
| RD_667290442562_000 | computation | Reference Data From Materials Project: {formula:GaH18C3(N3F2)3,spaceGroup:Pa3,id:mp-23984} |
| RD_667301349403_000 | computation | Reference Data From Materials Project: {formula:Nd4Ti9O24,spaceGroup:Fddd,id:mp-557587} |
| RD_667317428081_000 | computation | Reference Data From Materials Project: {formula:LuBi2BrO4,spaceGroup:P4/mmm,id:mp-545847} |
| RD_667328862231_000 | computation | Reference Data From Materials Project: {formula:NaFeF4,spaceGroup:P2_1/c,id:mp-556098} |
| RD_667336455796_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_667342971170_000 | computation | Reference Data From Materials Project: {formula:AgPb4ClO4,spaceGroup:P4/n,id:mp-560923} |
| RD_667370964554_000 | computation | Reference Data From Materials Project: {formula:LiMnVO4,spaceGroup:Pmnb,id:mp-775199} |
| RD_667371211296_000 | computation | Reference Data From Materials Project: {formula:CsSbOF4,spaceGroup:Cmce,id:mp-667360} |
| RD_667376963355_000 | computation | Reference Data From Materials Project: {formula:BaSi,spaceGroup:Cmcm,id:mp-2499} |
| RD_667384399907_000 | computation | Reference Data From Materials Project: {formula:Eu(PIr)2,spaceGroup:P3_221,id:mp-21386} |
| RD_667390376215_000 | computation | Reference Data From Materials Project: {formula:RbAgF3,spaceGroup:Cmmm,id:mp-867844} |
| RD_667391118997_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P2_1/c,id:mp-868150} |
| RD_667393578069_000 | computation | Reference Data From Materials Project: {formula:Cs2U2Mo3O16,spaceGroup:P4_2/n,id:mp-700135} |
| RD_667393618670_000 | computation | Reference Data From Materials Project: {formula:SnHg6(P2Cl3)2,spaceGroup:P2_13,id:mp-568612} |
| RD_667398397721_000 | computation | Reference Data From Materials Project: {formula:WCl6,spaceGroup:P-3m1,id:mp-23178} |
| RD_667437556384_000 | computation | Reference Data From Materials Project: {formula:K4Li5Mn2O8,spaceGroup:P1,id:mp-765738} |
| RD_667440737148_000 | computation | Reference Data From Materials Project: {formula:K5NaFe2(CO2)12,spaceGroup:P4_132,id:mp-704100} |
| RD_667445694129_000 | computation | C in AFLOW crystal prototype A_hP4_194_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_667477107252_000 | computation | Reference Data From Materials Project: {formula:Sm2IrRh,spaceGroup:Fm-3m,id:mp-867899} |
| RD_667478577566_000 | computation | Reference Data From Materials Project: {formula:Mg3As2,spaceGroup:Ia3,id:mp-1990} |
| RD_667498661826_000 | computation | Reference Data From Materials Project: {formula:BaErAgS3,spaceGroup:C2/m,id:mp-559025} |
| RD_667508634934_000 | computation | Reference Data From Materials Project: {formula:Yb3CsSe4,spaceGroup:P6_3/mmc,id:mp-568594} |
| RD_667518697345_000 | computation | Reference Data From Materials Project: {formula:Tb2Ti2O7,spaceGroup:Fd-3m,id:mp-4602} |
| RD_667535459118_000 | computation | Reference Data From Materials Project: {formula:Mn3SnC,spaceGroup:Pm-3m,id:mp-20860} |
| RD_667541532469_000 | computation | Reference Data From Materials Project: {formula:MgAl2P2(HO)18,spaceGroup:P-1,id:mp-24505} |
| RD_667546886105_000 | computation | Reference Data From Materials Project: {formula:CsCd(NO2)3,spaceGroup:R3,id:mp-6628} |
| RD_667561203617_000 | computation | Reference Data From Materials Project: {formula:TaFeRu2,spaceGroup:Fm-3m,id:mp-867216} |
| RD_667581802232_000 | computation | Reference Data From Materials Project: {formula:Ba4Nd3F17,spaceGroup:P1,id:mp-35986} |
| RD_667595587848_000 | computation | Reference Data From Materials Project: {formula:YbLi3Cl6,spaceGroup:Pc2_1n,id:mp-673763} |
| RD_667618847664_000 | computation | HgS in AFLOW crystal prototype AB_hP6_154_a_b (Cinnabar). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_667639200703_000 | computation | Reference Data From Materials Project: {formula:Zn5P6H22(NO11)2,spaceGroup:P-1,id:mp-758996} |
| RD_667647920650_000 | computation | Reference Data From Materials Project: {formula:KInP2S7,spaceGroup:C2,id:mp-22583} |
| RD_667669565614_000 | computation | Reference Data From Materials Project: {formula:K3Na(FeO4)2,spaceGroup:P-3m1,id:mp-18730} |
| RD_667716659670_000 | computation | Reference Data From Materials Project: {formula:Li2TiMn2O6,spaceGroup:Cmce,id:mp-776053} |
| RD_667717824576_000 | computation | Reference Data From Materials Project: {formula:CeMg2Cu9,spaceGroup:P6_3/mmc,id:mp-542934} |
| RD_667728921871_000 | computation | Reference Data From Materials Project: {formula:Ho6ReO12,spaceGroup:R-3,id:mp-753766} |
| RD_667729352513_000 | computation | Reference Data From Materials Project: {formula:BaLaMgRuO6,spaceGroup:I-4,id:mp-39249} |
| RD_667730206573_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_667730468210_000 | computation | Reference Data From Materials Project: {formula:PtPb4,spaceGroup:P4/nbm,id:mp-21296} |
| RD_667735099085_000 | computation | Reference Data From Materials Project: {formula:K2CuSb,spaceGroup:Cmcm,id:mp-10381} |
| RD_667746576319_000 | computation | In in AFLOW crystal prototype A_tI2_139_a (In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_667785896303_000 | computation | Reference Data From Materials Project: {formula:LuGeRh,spaceGroup:Pmnb,id:mp-20610} |
| RD_667798644770_000 | computation | Reference Data From Materials Project: {formula:LiPrS2,spaceGroup:Cc,id:mp-675419} |
| RD_667802163326_000 | computation | Reference Data From Materials Project: {formula:GdTa3O9,spaceGroup:P2_1/m,id:mp-770998} |
| RD_667807189925_000 | computation | Reference Data From Materials Project: {formula:Ba3NiRu2O9,spaceGroup:P6_3/mmc,id:mp-25719} |
| RD_667828321449_000 | computation | Reference Data From Materials Project: {formula:LiCo2(PO4)3,spaceGroup:P2_1/c,id:mp-31602} |
| RD_667837309293_000 | computation | Reference Data From Materials Project: {formula:Ce3AlN,spaceGroup:Pm-3m,id:mp-10881} |
| RD_667863717011_000 | computation | Reference Data From Materials Project: {formula:RuCl3,spaceGroup:P6_3/mcm,id:mp-22850} |
| RD_667880230775_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(SiO3)2,spaceGroup:Fdd2,id:mp-775449} |
| RD_667880454199_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:Cc,id:mp-779177} |
| RD_667914571778_000 | computation | Reference Data From Materials Project: {formula:Ru,spaceGroup:P6_3/mmc,id:mp-33} |
| RD_667916594300_000 | computation | Reference Data From Materials Project: {formula:Rb2Pt3S4,spaceGroup:Fmmm,id:mp-4030} |
| RD_667917643546_000 | computation | Reference Data From Materials Project: {formula:NaH2SO4,spaceGroup:Pnma,id:mp-721314} |
| RD_667919791444_000 | computation | Reference Data From Materials Project: {formula:Pr2P3Au,spaceGroup:Pmnb,id:mp-579779} |
| RD_667922212490_000 | computation | Reference Data From Materials Project: {formula:LiSiBiO4,spaceGroup:Pbnm,id:mp-753327} |
| RD_667925051204_000 | computation | Reference Data From Materials Project: {formula:PrSn3,spaceGroup:Pm-3m,id:mp-376} |
| RD_667934413309_000 | computation | Reference Data From Materials Project: {formula:ErMg,spaceGroup:Pm-3m,id:mp-2228} |
| RD_667938920429_000 | computation | Reference Data From Materials Project: {formula:UTe5,spaceGroup:Pcmn,id:mp-28500} |
| RD_667941080073_000 | computation | Reference Data From Materials Project: {formula:CsBaIn2(PO4)3,spaceGroup:P2_13,id:mp-532541} |
| RD_667975953401_000 | computation | Reference Data From Materials Project: {formula:Na3VO4,spaceGroup:Pbca,id:mp-779358} |
| RD_667980348288_000 | computation | Reference Data From Materials Project: {formula:Na3FeSe3,spaceGroup:P2_1/c,id:mp-5125} |
| RD_668000301296_000 | computation | Reference Data From Materials Project: {formula:LiFeHSO5,spaceGroup:P2_1/c,id:mp-943462} |
| RD_668001725011_000 | computation | Reference Data From Materials Project: {formula:Cs2WCl6,spaceGroup:Fm-3m,id:mp-30234} |
| RD_668044717677_000 | computation | Reference Data From Materials Project: {formula:Sr(MgAs)2,spaceGroup:P-3m1,id:mp-867194} |
| RD_668052867205_000 | computation | AlV 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_668074067888_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_668092189580_000 | computation | OSi in AFLOW crystal prototype A2B_cP72_205_2d_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_668094635637_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:Im3,id:mp-771798} |
| RD_668102965364_000 | computation | Reference Data From Materials Project: {formula:Fe5Si3,spaceGroup:P6_3/mcm,id:mp-449} |
| RD_668105128572_000 | computation | Reference Data From Materials Project: {formula:Ca2BeSi2O7,spaceGroup:P-42_1m,id:mp-6208} |
| RD_668119489904_000 | computation | Reference Data From Materials Project: {formula:Pd(PbCl3)2,spaceGroup:P2_1/c,id:mp-28982} |