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_459007003022_000 | computation | Reference Data From Materials Project: {formula:Ba4Br6O,spaceGroup:P6_3mc,id:mp-555218} |
| RD_459010095750_000 | computation | Reference Data From Materials Project: {formula:ErB2Rh3,spaceGroup:P6/mmm,id:mp-5678} |
| RD_459018342961_000 | computation | Reference Data From Materials Project: {formula:Sc6Te2Os,spaceGroup:P-62m,id:mp-11754} |
| RD_459024746076_000 | computation | Reference Data From Materials Project: {formula:Li6Mn5O12,spaceGroup:P1,id:mp-780141} |
| RD_459041463238_000 | computation | Reference Data From Materials Project: {formula:Mn4O7F,spaceGroup:Cc,id:mp-765744} |
| RD_459042190871_000 | computation | Reference Data From Materials Project: {formula:Th7Te12,spaceGroup:P-6,id:mp-9521} |
| RD_459056422208_000 | computation | Reference Data From Materials Project: {formula:HfGeSe,spaceGroup:P4/nmm,id:mp-7917} |
| RD_459069436027_000 | computation | Reference Data From Materials Project: {formula:Li7Fe4(PO4)6,spaceGroup:Cc,id:mp-772517} |
| RD_459092574198_000 | computation | OSi in AFLOW crystal prototype A2B_mC24_9_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_459131402237_000 | computation | Reference Data From Materials Project: {formula:Er2Fe17,spaceGroup:P6_3/mmc,id:mp-1724} |
| RD_459144596763_000 | computation | Reference Data From Materials Project: {formula:TmAg2,spaceGroup:I4/mmm,id:mp-30359} |
| RD_459169119189_000 | computation | Reference Data From Materials Project: {formula:LiLuAu2,spaceGroup:Fm-3m,id:mp-867903} |
| RD_459173660709_000 | computation | Reference Data From Materials Project: {formula:CsNa2Si17,spaceGroup:Fd-3m,id:mp-4877} |
| RD_459180962897_000 | computation | Reference Data From Materials Project: {formula:Ce10Si8O3,spaceGroup:P6/mmm,id:mp-555617} |
| RD_459194820312_000 | computation | Reference Data From Materials Project: {formula:NdO2,spaceGroup:Pmnn,id:mp-754317} |
| RD_459196522457_000 | computation | Reference Data From Materials Project: {formula:H9BrO4,spaceGroup:P2_1,id:mp-625604} |
| RD_459222446293_000 | computation | Reference Data From Materials Project: {formula:MnCuPd2,spaceGroup:Fm-3m,id:mp-864946} |
| RD_459233551012_000 | computation | Reference Data From Materials Project: {formula:Li2Fe12P7,spaceGroup:P-6,id:mp-760680} |
| RD_459241866571_000 | computation | Reference Data From Materials Project: {formula:LiMn3(OF3)2,spaceGroup:P1,id:mp-767186} |
| RD_459244802851_000 | computation | Reference Data From Materials Project: {formula:V(PO3)3,spaceGroup:Cc,id:mp-25154} |
| RD_459260329014_000 | computation | Reference Data From Materials Project: {formula:Cu8GeSe6,spaceGroup:P6_3cm,id:mp-570393} |
| RD_459281903018_000 | computation | Reference Data From Materials Project: {formula:La12Mn11O36,spaceGroup:P2_1/c,id:mp-705751} |
| RD_459291696945_000 | computation | Reference Data From Materials Project: {formula:Th7Os3,spaceGroup:P6_3mc,id:mp-569819} |
| RD_459294368163_000 | computation | AlN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_459301481140_000 | computation | Reference Data From Materials Project: {formula:Li3Co(NiO3)2,spaceGroup:C2/c,id:mp-765694} |
| RD_459303932470_000 | computation | Reference Data From Materials Project: {formula:Nd2Tl,spaceGroup:P6_3/mmc,id:mp-2816} |
| RD_459310808996_000 | computation | Reference Data From Materials Project: {formula:Er5Sn3,spaceGroup:P6_3/mcm,id:mp-31385} |
| RD_459311753231_000 | computation | Reference Data From Materials Project: {formula:Ga2Pt,spaceGroup:Fm-3m,id:mp-22095} |
| RD_459316421038_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_459325626560_000 | computation | Reference Data From Materials Project: {formula:Ti3O5,spaceGroup:C2/m,id:mp-1147} |
| RD_459328901732_000 | computation | Reference Data From Materials Project: {formula:Li2V(OF)2,spaceGroup:P2,id:mp-764272} |
| RD_459330496591_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_258561784056_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_258561784056_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_459345563053_000 | computation | Reference Data From Materials Project: {formula:CrAgO4,spaceGroup:P2_1/c,id:mp-850137} |
| RD_459354115961_000 | computation | Reference Data From Materials Project: {formula:LiC2NO6,spaceGroup:R-3,id:mp-935266} |
| RD_459378650285_000 | computation | Reference Data From Materials Project: {formula:Yb3DySb3,spaceGroup:P2_13,id:mp-675142} |
| RD_459407057150_000 | computation | Reference Data From Materials Project: {formula:Mg9(In13S24)2,spaceGroup:Cm,id:mp-685878} |
| RD_459430041062_000 | computation | Reference Data From Materials Project: {formula:BaZnFeF7,spaceGroup:P2_1/c,id:mp-567135} |
| RD_459451821245_000 | computation | Reference Data From Materials Project: {formula:Pr3AgGeS7,spaceGroup:P6_3,id:mp-862792} |
| RD_459467533642_000 | computation | Reference Data From Materials Project: {formula:Li4(FeO2)9,spaceGroup:Pm,id:mp-771396} |
| RD_459471127187_000 | computation | Reference Data From Materials Project: {formula:NdAl3Ni2,spaceGroup:P6/mmm,id:mp-7186} |
| RD_459480445851_000 | computation | Reference Data From Materials Project: {formula:V3CrNi2(PO4)6,spaceGroup:R3,id:mp-769422} |
| RD_459481558157_000 | computation | Reference Data From Materials Project: {formula:VCu3Se4,spaceGroup:P-43m,id:mp-21855} |
| RD_459492444910_000 | computation | Reference Data From Materials Project: {formula:LiMg2Rh,spaceGroup:Fm-3m,id:mp-864601} |
| RD_459503620721_000 | computation | Reference Data From Materials Project: {formula:Li4Re6S11,spaceGroup:Pbnb,id:mp-679944} |
| RD_459507038099_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_988153846927_000 and ClusterEnergyAndForces_5atom_Si__TE_988153846927_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_459509360392_000 | computation | Reference Data From Materials Project: {formula:MnFe7(PO4)8,spaceGroup:Pm,id:mp-767817} |
| RD_459541269966_000 | computation | Reference Data From Materials Project: {formula:Ag2BiO3,spaceGroup:Pc,id:mp-561113} |
| RD_459545858239_000 | computation | Reference Data From Materials Project: {formula:CoSeO4,spaceGroup:Ccmm,id:mp-555138} |
| RD_459562044815_000 | computation | Reference Data From Materials Project: {formula:KMg(PO3)3,spaceGroup:P-6c2,id:mp-14058} |
| RD_459563146432_000 | computation | Reference Data From Materials Project: {formula:BaNaSn,spaceGroup:F-43m,id:mp-962067} |
| RD_459564245541_000 | computation | Reference Data From Materials Project: {formula:ErThTc2,spaceGroup:Fm-3m,id:mp-863681} |
| RD_459564476717_000 | computation | Reference Data From Materials Project: {formula:CuBr,spaceGroup:P6_3/mmc,id:mp-23227} |
| RD_459602863389_000 | computation | Reference Data From Materials Project: {formula:OsN2,spaceGroup:Pmnn,id:mp-21264} |
| RD_459611352386_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:P2_1/c,id:mp-770531} |
| RD_459617572360_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570263} |
| RD_459623531474_000 | computation | Reference Data From Materials Project: {formula:Sn2SO5,spaceGroup:P-42_1c,id:mp-28025} |
| RD_459639589827_000 | computation | Reference Data From Materials Project: {formula:Li4CoNi5(PO4)6,spaceGroup:P1,id:mp-774312} |
| RD_459649648861_000 | computation | Reference Data From Materials Project: {formula:CeNi5Sn,spaceGroup:P6_3/mmc,id:mp-574423} |
| RD_459672789044_000 | computation | Reference Data From Materials Project: {formula:RbFe(MoO4)2,spaceGroup:P-3,id:mp-645665} |
| RD_459674475003_000 | computation | Reference Data From Materials Project: {formula:Na6Fe2As(CO4)4,spaceGroup:Fd3,id:mp-772200} |
| RD_459685269900_000 | computation | Reference Data From Materials Project: {formula:C13Cl3,spaceGroup:P6_3/m,id:mp-646059} |
| RD_459688749768_000 | computation | Reference Data From Materials Project: {formula:Ce,spaceGroup:P6_3/mmc,id:mp-20372} |
| RD_459693446151_000 | computation | Reference Data From Materials Project: {formula:Rb2Fe4O7,spaceGroup:P-31m,id:mp-771380} |
| RD_459716080933_000 | computation | Reference Data From Materials Project: {formula:ThSb2,spaceGroup:P4/nmm,id:mp-7568} |
| RD_459724045624_000 | computation | Reference Data From Materials Project: {formula:Cs8Ta6O19,spaceGroup:I4/m,id:mp-542069} |
| RD_459736651059_000 | computation | Reference Data From Materials Project: {formula:Li5(CoO2)8,spaceGroup:P1,id:mp-769436} |
| RD_459738834870_000 | computation | Reference Data From Materials Project: {formula:CeB2ClO4,spaceGroup:P-1,id:mp-556519} |
| RD_459780637874_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_459795043315_000 | computation | Reference Data From Materials Project: {formula:LuNi2B2C,spaceGroup:I4/mmm,id:mp-6544} |
| RD_459814020550_000 | computation | Reference Data From Materials Project: {formula:ZrO2,spaceGroup:C2/m,id:mp-755769} |
| RD_459835996036_000 | computation | OV in AFLOW crystal prototype A5B2_mC28_15_e2f_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_459848177640_000 | computation | Reference Data From Materials Project: {formula:V3CuO8,spaceGroup:P2_13,id:mp-775644} |
| RD_459885210632_000 | computation | Reference Data From Materials Project: {formula:Fe7C3,spaceGroup:P6_3mc,id:mp-18257} |
| RD_459949557156_000 | computation | Reference Data From Materials Project: {formula:NaMgTl2,spaceGroup:Fm-3m,id:mp-865110} |
| RD_459953759136_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:C2,id:mp-774311} |
| RD_459974721999_000 | computation | PtTi in AFLOW crystal prototype A8B_tI18_139_hi_a (Pt8Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_459985193028_000 | computation | Reference Data From Materials Project: {formula:Ca5Gd3Ti5Mn3O24,spaceGroup:P1,id:mp-744410} |
| RD_459991575419_000 | computation | Ge in AFLOW crystal prototype A_hR8_148_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_460000120809_000 | computation | Reference Data From Materials Project: {formula:Sr(ReO3)3,spaceGroup:P2nn,id:mp-531197} |
| RD_460006668008_000 | computation | Reference Data From Materials Project: {formula:CdSbAu,spaceGroup:F-43m,id:mp-16246} |
| RD_460021742588_000 | computation | Reference Data From Materials Project: {formula:P4WO12,spaceGroup:P2_1,id:mp-761345} |
| RD_460031521446_000 | computation | Reference Data From Materials Project: {formula:Na3H7Ru,spaceGroup:P4_2/mnm,id:mp-698032} |
| RD_460044974989_000 | computation | Reference Data From Materials Project: {formula:Li2MnCrO4,spaceGroup:C2/c,id:mp-773293} |
| RD_460062489167_000 | computation | Reference Data From Materials Project: {formula:Li2FeSiO4,spaceGroup:I-42m,id:mp-765904} |
| RD_460073115450_000 | computation | Reference Data From Materials Project: {formula:LaBPd3,spaceGroup:Pm-3m,id:mp-3846} |
| RD_460085441330_000 | computation | Reference Data From Materials Project: {formula:Li2NbCr3O8,spaceGroup:P6_3mc,id:mp-762276} |
| RD_460104186701_000 | computation | Reference Data From Materials Project: {formula:Ca2CdH24(ClO2)6,spaceGroup:P2_1/c,id:mp-720868} |
| RD_460110376599_000 | computation | Reference Data From Materials Project: {formula:H8C3SN2,spaceGroup:Pbca,id:mp-600371} |
| RD_460116083380_000 | computation | LiSi in AFLOW crystal prototype A22B5_cF432_216_abcd6efg4h_2efg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_460146035202_000 | computation | Reference Data From Materials Project: {formula:Li2MnCo3O8,spaceGroup:C2/m,id:mp-773769} |
| RD_460148203230_000 | computation | Reference Data From Materials Project: {formula:PbI2,spaceGroup:P3m1,id:mp-567199} |
| RD_460161294416_000 | computation | Reference Data From Materials Project: {formula:Re3Os,spaceGroup:P6_3/mmc,id:mp-867264} |
| RD_460186725626_000 | computation | Reference Data From Materials Project: {formula:LiTe3,spaceGroup:P-3c1,id:mp-27466} |
| RD_460197162103_000 | computation | Reference Data From Materials Project: {formula:ReH3O5,spaceGroup:P1,id:mp-626800} |
| RD_460200203446_000 | computation | Reference Data From Materials Project: {formula:NiAgO2,spaceGroup:P6_3/mmc,id:mp-19284} |
| RD_460203683513_000 | computation | Reference Data From Materials Project: {formula:ScAgSe2,spaceGroup:P-3m1,id:mp-12908} |
| RD_460204877344_000 | computation | Reference Data From Materials Project: {formula:Tm2TiO5,spaceGroup:Pnma,id:mp-768243} |
| RD_460225844463_000 | computation | AlN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_460231225821_000 | computation | Reference Data From Materials Project: {formula:Fe3Sn,spaceGroup:P6_3/mmc,id:mp-20883} |
| RD_460274875461_000 | computation | Reference Data From Materials Project: {formula:NdCl2,spaceGroup:Pmnb,id:mp-28313} |
| RD_460299099907_000 | computation | Reference Data From Materials Project: {formula:CaPd5,spaceGroup:P6/mmm,id:mp-11826} |
| RD_460322847198_000 | computation | OV in AFLOW crystal prototype A2B_mP12_14_2e_e (O2V binary oxide (R. Friedrich), ICSD #647610). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_460324022049_000 | computation | Reference Data From Materials Project: {formula:CdCuH8(ClO)4,spaceGroup:P-1,id:mp-753954} |
| RD_460340159711_000 | computation | Reference Data From Materials Project: {formula:Al2CoO4,spaceGroup:R3m,id:mp-697856} |
| RD_460346667560_000 | computation | Reference Data From Materials Project: {formula:Na5Ca2Ce3Ti8Nb2O30,spaceGroup:P4mm,id:mp-721094} |
| RD_460359688917_000 | computation | Reference Data From Materials Project: {formula:PaNi2Sb,spaceGroup:Fm-3m,id:mp-861992} |
| RD_460373374349_000 | computation | Reference Data From Materials Project: {formula:CdSiP2,spaceGroup:I-42d,id:mp-4666} |
| RD_460407297852_000 | computation | Reference Data From Materials Project: {formula:Cd2As3I,spaceGroup:C2/c,id:mp-27577} |
| RD_460414161355_000 | computation | Mg in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_460432004311_000 | computation | Reference Data From Materials Project: {formula:KAlP2H4O9,spaceGroup:P2_1/c,id:mp-734394} |
| RD_460434193860_000 | computation | CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_460434472553_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Pna2_1,id:mp-758616} |
| RD_460442591969_000 | computation | Reference Data From Materials Project: {formula:Li6MnFe5(BO3)6,spaceGroup:Pm,id:mp-780634} |
| RD_460442691255_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_460443922309_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Ge3NO15,spaceGroup:P2,id:mp-677474} |
| RD_460452888129_000 | computation | Reference Data From Materials Project: {formula:Li4V2Cr3Co3O16,spaceGroup:Cm,id:mp-767986} |
| RD_460474861476_000 | computation | Reference Data From Materials Project: {formula:Ga2NiS4,spaceGroup:P-3m1,id:mp-6959} |
| RD_460487448226_000 | computation | Reference Data From Materials Project: {formula:AgCl,spaceGroup:Fm-3m,id:mp-22922} |
| RD_460492257135_000 | computation | Reference Data From Materials Project: {formula:Nb3(Fe10B3)2,spaceGroup:Fm-3m,id:mp-21666} |
| RD_460504751781_000 | computation | Reference Data From Materials Project: {formula:Cu3P,spaceGroup:P6_3cm,id:mp-7463} |
| RD_460520939571_000 | computation | Reference Data From Materials Project: {formula:CaTa2O6,spaceGroup:Fm-3m,id:mp-38843} |
| RD_460545910440_000 | computation | Reference Data From Materials Project: {formula:SrIn2Pd,spaceGroup:Cmcm,id:mp-21024} |
| RD_460570832898_000 | computation | Reference Data From Materials Project: {formula:P2Pb3S8,spaceGroup:P2_13,id:mp-28140} |
| RD_460594916639_000 | computation | Reference Data From Materials Project: {formula:FeSn3(PO4)6,spaceGroup:R3,id:mp-772443} |
| RD_460601600851_000 | computation | Reference Data From Materials Project: {formula:Mn3(P2O7)2,spaceGroup:P-1,id:mp-540318} |
| RD_460606938107_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_460662396559_000 | computation | Reference Data From Materials Project: {formula:Yb2LiRh,spaceGroup:Fm-3m,id:mp-864763} |
| RD_460691607499_000 | computation | Reference Data From Materials Project: {formula:PaB3,spaceGroup:P6_3/mmc,id:mp-862847} |
| RD_460759318244_000 | computation | Reference Data From Materials Project: {formula:SrCN2,spaceGroup:R-3m,id:mp-12317} |
| RD_460776996581_000 | computation | O in AFLOW crystal prototype A_oC12_63_cg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_460806743552_000 | computation | Reference Data From Materials Project: {formula:MnRh2Pb,spaceGroup:Fm-3m,id:mp-4652} |
| RD_460814402040_000 | computation | Reference Data From Materials Project: {formula:Cu9Se4(Cl3O7)2,spaceGroup:C2/m,id:mp-558647} |
| RD_460817201061_000 | computation | Co in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_460839084868_000 | computation | Reference Data From Materials Project: {formula:ThSe2O7,spaceGroup:P2_1/c,id:mp-560863} |
| RD_460850067185_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_753646674916_000 and ClusterEnergyAndForces_3atom_Si__TE_753646674916_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_460867784476_000 | computation | Reference Data From Materials Project: {formula:CoH8(IO5)2,spaceGroup:P2_1/c,id:mp-25486} |
| RD_460898947140_000 | computation | Reference Data From Materials Project: {formula:Sr2SiO4,spaceGroup:P2_1/c,id:mp-18510} |
| RD_460909705072_000 | computation | Reference Data From Materials Project: {formula:Sr(NO3)2,spaceGroup:Pa3,id:mp-4157} |
| RD_460929679118_000 | computation | Reference Data From Materials Project: {formula:CaPbF6,spaceGroup:Fm-3m,id:mp-20463} |
| RD_460945757734_000 | computation | Reference Data From Materials Project: {formula:Gd2W2O9,spaceGroup:P-1,id:mp-770907} |
| RD_460947118020_000 | computation | Reference Data From Materials Project: {formula:Li2SiCuO4,spaceGroup:P2_1/c,id:mp-758325} |
| RD_460967478846_000 | computation | Reference Data From Materials Project: {formula:Cs2Mn3Se4,spaceGroup:Icma,id:mp-3704} |
| RD_460978034125_000 | computation | Reference Data From Materials Project: {formula:Ce5Sn3,spaceGroup:I4/mcm,id:mp-637308} |
| RD_460988332615_000 | computation | Reference Data From Materials Project: {formula:CoHO2,spaceGroup:P6_3/mmc,id:mp-743839} |
| RD_460988347445_000 | computation | Reference Data From Materials Project: {formula:PrGe3Rh,spaceGroup:I4mm,id:mp-13072} |
| RD_461020248300_000 | computation | Reference Data From Materials Project: {formula:Al2NiO4,spaceGroup:Cm,id:mp-34234} |
| RD_461024092547_000 | computation | Reference Data From Materials Project: {formula:Er2RuPd,spaceGroup:Fm-3m,id:mp-866281} |
| RD_461045554330_000 | computation | Reference Data From Materials Project: {formula:Ba2DyNbO6,spaceGroup:Fm-3m,id:mp-12640} |
| RD_461054095864_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_461069522396_000 | computation | Reference Data From Materials Project: {formula:Ba2InRuO6,spaceGroup:P-3m1,id:mp-616601} |
| RD_461080052884_000 | computation | Reference Data From Materials Project: {formula:MgCdAg2,spaceGroup:Fm-3m,id:mp-30727} |
| RD_461099055182_000 | computation | Reference Data From Materials Project: {formula:LaTa2NO5,spaceGroup:Pc,id:mp-777773} |
| RD_461101959820_000 | computation | Reference Data From Materials Project: {formula:Ho5NiPb3,spaceGroup:P6_3/mcm,id:mp-568340} |
| RD_461109123080_000 | computation | Reference Data From Materials Project: {formula:ReH(CO)4,spaceGroup:C2/c,id:mp-705527} |
| RD_461116269324_000 | computation | Reference Data From Materials Project: {formula:TmPd,spaceGroup:Pm-3m,id:mp-348} |
| RD_461117690184_000 | computation | Reference Data From Materials Project: {formula:PH3NF5,spaceGroup:P2_1/c,id:mp-722832} |
| RD_461119653606_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)4,spaceGroup:P2_12_12_1,id:mp-695783} |
| RD_461122378143_000 | computation | Reference Data From Materials Project: {formula:KC(NO2)2,spaceGroup:C2/c,id:mp-555541} |
| RD_461139096707_000 | computation | Reference Data From Materials Project: {formula:Mo3H9I3(ClO)4,spaceGroup:P2_1/c,id:mp-744197} |
| RD_461143151099_000 | computation | Reference Data From Materials Project: {formula:TlCl,spaceGroup:Pm-3m,id:mp-23167} |
| RD_461152710972_000 | computation | Reference Data From Materials Project: {formula:LiFe8(BO3)8,spaceGroup:P1,id:mp-764478} |
| RD_461154695175_000 | computation | Reference Data From Materials Project: {formula:KVCdO4,spaceGroup:P2_1/c,id:mp-578796} |
| RD_461162310704_000 | computation | Reference Data From Materials Project: {formula:Rb6U2Mo4O21,spaceGroup:P-1,id:mp-566470} |
| RD_461178010066_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:P2_1,id:mp-773413} |
| RD_461185228241_000 | computation | Reference Data From Materials Project: {formula:Na2BeSiO4,spaceGroup:P2_1/c,id:mp-17183} |
| RD_461202900893_000 | computation | Reference Data From Materials Project: {formula:Cs2LiGaF6,spaceGroup:P-3m1,id:mp-6654} |
| RD_461208519083_000 | computation | Reference Data From Materials Project: {formula:Th(MnSi)2,spaceGroup:I4/mmm,id:mp-4458} |
| RD_461213937687_000 | computation | Reference Data From Materials Project: {formula:La3U2O10,spaceGroup:P-1,id:mp-673814} |
| RD_461214451049_000 | computation | Reference Data From Materials Project: {formula:Tb2SeO2,spaceGroup:P-3m1,id:mp-755340} |
| RD_461218279074_000 | computation | Reference Data From Materials Project: {formula:KNa(BH4)2,spaceGroup:P3m1,id:mp-571414} |
| RD_461224935185_000 | computation | Reference Data From Materials Project: {formula:BeVFe2,spaceGroup:Fm-3m,id:mp-867304} |
| RD_461235699467_000 | computation | Reference Data From Materials Project: {formula:Nd2Te2W2O13,spaceGroup:P-1,id:mp-566728} |
| RD_461271347715_000 | computation | Reference Data From Materials Project: {formula:Sn(PCl6)4,spaceGroup:Pmc2_1,id:mp-685443} |
| RD_461278067670_000 | computation | Reference Data From Materials Project: {formula:V,spaceGroup:Im-3m,id:mp-146} |
| RD_461293479059_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:C2,id:mp-849510} |
| RD_461297822859_000 | computation | Reference Data From Materials Project: {formula:AgSbS2,spaceGroup:Cc,id:mp-627601} |
| RD_461305223902_000 | computation | Reference Data From Materials Project: {formula:TeBrO3F5,spaceGroup:P2_1/c,id:mp-554523} |
| RD_461307939641_000 | computation | Reference Data From Materials Project: {formula:LaB2Ir3,spaceGroup:P6/mmm,id:mp-10112} |
| RD_461325019628_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4NiO8,spaceGroup:C2/m,id:mp-772251} |
| RD_461325931189_000 | computation | Reference Data From Materials Project: {formula:Cs3Sb2Br9,spaceGroup:P-3m1,id:mp-579560} |
| RD_461378438262_000 | computation | Reference Data From Materials Project: {formula:Eu3Tl,spaceGroup:P6_3/mmc,id:mp-867318} |
| RD_461387713544_000 | computation | Reference Data From Materials Project: {formula:Na3NbOF6,spaceGroup:P2_12_12_1,id:mp-561259} |
| RD_461399304099_000 | computation | Reference Data From Materials Project: {formula:Ba3LaIr2O9,spaceGroup:C2/c,id:mp-561089} |
| RD_461401809145_000 | computation | Reference Data From Materials Project: {formula:Ca12Mn8Si7(H5O16)3,spaceGroup:P1,id:mp-746884} |
| RD_461406437229_000 | computation | Reference Data From Materials Project: {formula:HfNi2Sn,spaceGroup:Fm-3m,id:mp-4828} |
| RD_461407943420_000 | computation | Reference Data From Materials Project: {formula:V6O13,spaceGroup:C2/m,id:mp-18896} |
| RD_461419057442_000 | computation | Reference Data From Materials Project: {formula:LiCo2OF3,spaceGroup:P4_3,id:mp-764062} |
| RD_461447863090_000 | computation | Reference Data From Materials Project: {formula:Li2NiO2,spaceGroup:P-3m1,id:mp-19308} |
| RD_461464659248_000 | computation | Reference Data From Materials Project: {formula:Sm3PbC,spaceGroup:Pm-3m,id:mp-19758} |
| RD_461465400936_000 | computation | Reference Data From Materials Project: {formula:In4Se3,spaceGroup:Pmnn,id:mp-19932} |
| RD_461475230195_000 | computation | Reference Data From Materials Project: {formula:NbGaNi2,spaceGroup:Fm-3m,id:mp-3539} |
| RD_461484006446_000 | computation | Reference Data From Materials Project: {formula:YZnRh2,spaceGroup:Fm-3m,id:mp-865517} |
| RD_461485206350_000 | computation | Reference Data From Materials Project: {formula:Bi4Te2Br2O9,spaceGroup:P4mm,id:mp-557322} |
| RD_461526522087_000 | computation | Reference Data From Materials Project: {formula:Ba2GeO4,spaceGroup:Pna2_1,id:mp-780010} |
| RD_461527648498_000 | computation | Reference Data From Materials Project: {formula:Pu2InPd2,spaceGroup:P4/mbm,id:mp-19825} |
| RD_461532548456_000 | computation | Reference Data From Materials Project: {formula:LiIn3,spaceGroup:Pm-3m,id:mp-867161} |
| RD_461534165777_000 | computation | Reference Data From Materials Project: {formula:TiFeSb,spaceGroup:F-43m,id:mp-10755} |
| RD_461537851788_000 | computation | Reference Data From Materials Project: {formula:B2Mo,spaceGroup:P6/mmm,id:mp-960} |
| RD_461538196850_000 | computation | Reference Data From Materials Project: {formula:CrCuSe2,spaceGroup:R3m,id:mp-7861} |
| RD_461539754791_000 | computation | Reference Data From Materials Project: {formula:Mn2Ni(PO4)3,spaceGroup:R-3c,id:mp-763518} |
| RD_461544289354_000 | computation | Reference Data From Materials Project: {formula:Re2Si,spaceGroup:P2_1/c,id:mp-669547} |
| RD_461571794054_000 | computation | Reference Data From Materials Project: {formula:GeWO4,spaceGroup:P2_13,id:mp-770643} |
| RD_461573465342_000 | computation | Reference Data From Materials Project: {formula:BaTiO3,spaceGroup:Pm-3m,id:mp-504715} |
| RD_461580527938_000 | computation | Reference Data From Materials Project: {formula:Fe3P6WO24,spaceGroup:R3,id:mp-775004} |
| RD_461605652545_000 | computation | Reference Data From Materials Project: {formula:Y2SO2,spaceGroup:P-3m1,id:mp-12894} |
| RD_461631210752_000 | computation | Reference Data From Materials Project: {formula:TmMgRh2,spaceGroup:Fm-3m,id:mp-865230} |
| RD_461637661394_000 | computation | Reference Data From Materials Project: {formula:Tb4Ga12Pt,spaceGroup:Im-3m,id:mp-568053} |
| RD_461642588425_000 | computation | Reference Data From Materials Project: {formula:Mn4N,spaceGroup:Pm-3m,id:mp-505622} |
| RD_461670597985_000 | computation | Reference Data From Materials Project: {formula:YbBaSi4N7,spaceGroup:P6_3mc,id:mp-6778} |
| RD_461712443015_000 | computation | Reference Data From Materials Project: {formula:RbFeF4,spaceGroup:P4/mbm,id:mp-556927} |
| RD_461721684097_000 | computation | Reference Data From Materials Project: {formula:Er2ZnIr,spaceGroup:Fm-3m,id:mp-862789} |
| RD_461749008790_000 | computation | Reference Data From Materials Project: {formula:TiAlPt,spaceGroup:P6_3/mmc,id:mp-570713} |
| RD_461753572146_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:Pc,id:mp-763998} |
| RD_461775890907_000 | computation | Reference Data From Materials Project: {formula:LaB2Rh2C,spaceGroup:I4/mmm,id:mp-6794} |
| RD_461800385022_000 | computation | Reference Data From Materials Project: {formula:Rb3Os2Br9,spaceGroup:P6_3/mmc,id:mp-30167} |
| RD_461821013631_000 | computation | Reference Data From Materials Project: {formula:Sr2ReNiO6,spaceGroup:I4/m,id:mp-32307} |
| RD_461852321838_000 | computation | Reference Data From Materials Project: {formula:Co7Re17O48,spaceGroup:P1,id:mp-698580} |
| RD_461904878337_000 | computation | Reference Data From Materials Project: {formula:Nd5Ge3,spaceGroup:P6_3/mcm,id:mp-1465} |
| RD_461906433656_000 | computation | Reference Data From Materials Project: {formula:Hf54Os17,spaceGroup:Immm,id:mp-568048} |
| RD_461913349412_000 | computation | Reference Data From Materials Project: {formula:Eu2Si3Pd,spaceGroup:P6/mmm,id:mp-22765} |
| RD_461914213828_000 | computation | Reference Data From Materials Project: {formula:MgFeO3,spaceGroup:R-3,id:mp-778717} |
| RD_461914704140_000 | computation | Reference Data From Materials Project: {formula:Na6Cr2C4SO16,spaceGroup:Fd3,id:mp-780528} |
| RD_461922711033_000 | computation | Reference Data From Materials Project: {formula:ErB4,spaceGroup:P4/mbm,id:mp-570034} |
| RD_461926090581_000 | computation | Reference Data From Materials Project: {formula:TaCuS3,spaceGroup:Pmnb,id:mp-3102} |
| RD_461928116147_000 | computation | Reference Data From Materials Project: {formula:Rb3Mo2Br9,spaceGroup:P6_3/mmc,id:mp-29459} |
| RD_461928898696_000 | computation | Reference Data From Materials Project: {formula:Gd2S3,spaceGroup:I-42d,id:mp-684712} |
| RD_461947182112_000 | computation | Reference Data From Materials Project: {formula:LiCa2Tl,spaceGroup:Fm-3m,id:mp-867167} |
| RD_461947794539_000 | computation | Reference Data From Materials Project: {formula:ScCdRh2,spaceGroup:Fm-3m,id:mp-867909} |
| RD_461951330853_000 | computation | Reference Data From Materials Project: {formula:TbNiSb,spaceGroup:F-43m,id:mp-3716} |
| RD_461956706161_000 | computation | Reference Data From Materials Project: {formula:Ti3Sb,spaceGroup:Pm-3n,id:mp-1412} |
| RD_461963499540_000 | computation | Reference Data From Materials Project: {formula:V3CrO10,spaceGroup:P-4m2,id:mp-849227} |
| RD_461969764144_000 | computation | Reference Data From Materials Project: {formula:LiVP2O7,spaceGroup:P-1,id:mp-763409} |
| RD_461983067746_000 | computation | Reference Data From Materials Project: {formula:KMgH3,spaceGroup:Pm-3m,id:mp-23737} |
| RD_462001657384_000 | computation | Reference Data From Materials Project: {formula:Mn7(P2O7)4,spaceGroup:C222_1,id:mp-779406} |
| RD_462025883720_000 | computation | Reference Data From Materials Project: {formula:Zn3Au,spaceGroup:Pm-3n,id:mp-30424} |
| RD_462027248159_000 | computation | Reference Data From Materials Project: {formula:H4N2O3,spaceGroup:Pbn2_1,id:mp-626006} |
| RD_462050922894_000 | computation | Reference Data From Materials Project: {formula:Gd3OsO7,spaceGroup:Pc2_1n,id:mp-567291} |
| RD_462082706451_000 | computation | Reference Data From Materials Project: {formula:Li2Ni2(SO4)3,spaceGroup:C2/c,id:mp-770109} |
| RD_462108616357_000 | computation | Reference Data From Materials Project: {formula:K2Li4UO6,spaceGroup:P-3m1,id:mp-559263} |
| RD_462116502247_000 | computation | Reference Data From Materials Project: {formula:Y5Sn3,spaceGroup:P6_3/mcm,id:mp-567412} |
| RD_462117780462_000 | computation | Reference Data From Materials Project: {formula:AgClO4,spaceGroup:I-42m,id:mp-22993} |
| RD_462139051345_000 | computation | Reference Data From Materials Project: {formula:TmPt2,spaceGroup:Fd-3m,id:mp-571271} |
| RD_462149482844_000 | computation | Reference Data From Materials Project: {formula:Ba2MgH6,spaceGroup:P-3m1,id:mp-643370} |
| RD_462150602956_000 | computation | Reference Data From Materials Project: {formula:Li2FeP2O7,spaceGroup:P-1,id:mp-762485} |
| RD_462151719186_000 | computation | Reference Data From Materials Project: {formula:Sr4I6O,spaceGroup:P6_3mc,id:mp-29910} |
| RD_462170232227_000 | computation | Reference Data From Materials Project: {formula:Yb5Cu11Sn8,spaceGroup:Pmnm,id:mp-683906} |
| RD_462197066602_000 | computation | Reference Data From Materials Project: {formula:Ta2Mn4Si5,spaceGroup:Imcb,id:mp-29732} |
| RD_462209908487_000 | computation | Reference Data From Materials Project: {formula:MgAlSi,spaceGroup:Pmnb,id:mp-4499} |
| RD_462233943732_000 | computation | Reference Data From Materials Project: {formula:KVF3,spaceGroup:Pm-3m,id:mp-557257} |
| RD_462248312843_000 | computation | Reference Data From Materials Project: {formula:Nb3SI7,spaceGroup:P2_1/c,id:mp-541158} |
| RD_462259224181_000 | computation | Reference Data From Materials Project: {formula:Er2Mn3Si5,spaceGroup:P4/mnc,id:mp-622190} |
| RD_462279249152_000 | computation | Reference Data From Materials Project: {formula:HgO2,spaceGroup:C2/m,id:mp-755333} |
| RD_462337277618_000 | computation | Reference Data From Materials Project: {formula:Sb3(WO3)20,spaceGroup:F2mm,id:mp-766069} |
| RD_462352213494_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2Fe(BO3)3,spaceGroup:Pm,id:mp-780210} |
| RD_462355524248_000 | computation | Zn in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_462376091086_000 | computation | AsGa in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_462379992290_000 | computation | Reference Data From Materials Project: {formula:LiDy2Ir,spaceGroup:Fm-3m,id:mp-861915} |
| RD_462381130955_000 | computation | Reference Data From Materials Project: {formula:Ca4Bi6O13,spaceGroup:Cm,id:mp-757343} |
| RD_462381571837_000 | computation | Reference Data From Materials Project: {formula:Ba8LiNb7O24,spaceGroup:P3m1,id:mp-773072} |
| RD_462399474212_000 | computation | Reference Data From Materials Project: {formula:TaCoSb,spaceGroup:F-43m,id:mp-31459} |
| RD_462413811217_000 | computation | Reference Data From Materials Project: {formula:LaMgI5,spaceGroup:P2_1/c,id:mp-770494} |
| RD_462417054726_000 | computation | Reference Data From Materials Project: {formula:NaYPO4F,spaceGroup:C2/m,id:mp-10804} |
| RD_462417568688_000 | computation | Reference Data From Materials Project: {formula:ZrNbO4,spaceGroup:C2/c,id:mp-756426} |
| RD_462429712725_000 | computation | Reference Data From Materials Project: {formula:NaFeCl4,spaceGroup:P2_12_12_1,id:mp-27514} |
| RD_462429754921_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:Pm,id:mp-774393} |
| RD_462429985501_000 | computation | Reference Data From Materials Project: {formula:Na5Bi2P(CO4)4,spaceGroup:P1,id:mp-778085} |
| RD_462432323756_000 | computation | Reference Data From Materials Project: {formula:K6H6S6N2O23,spaceGroup:C2/c,id:mp-706366} |
| RD_462439842146_000 | computation | Reference Data From Materials Project: {formula:TiZnRh2,spaceGroup:Fm-3m,id:mp-861961} |
| RD_462458488078_000 | computation | Reference Data From Materials Project: {formula:PF5,spaceGroup:P6_3/mmc,id:mp-8511} |
| RD_462460392197_000 | computation | Reference Data From Materials Project: {formula:Sr3Li4La5O12,spaceGroup:Pm,id:mp-756936} |
| RD_462466213762_000 | computation | Reference Data From Materials Project: {formula:Li3BiS3,spaceGroup:R-3,id:mp-753720} |
| RD_462506130413_000 | computation | Reference Data From Materials Project: {formula:Li2SiCuO4,spaceGroup:Pc,id:mp-758498} |
| RD_462512579909_000 | computation | Reference Data From Materials Project: {formula:Mn3Cu(PO4)4,spaceGroup:Pm,id:mp-772001} |
| RD_462512692878_000 | computation | Reference Data From Materials Project: {formula:Li8Mn2O9,spaceGroup:P-1,id:mp-773635} |
| RD_462516433219_000 | computation | Reference Data From Materials Project: {formula:Ba2Zn(HO)6,spaceGroup:P2_1/c,id:mp-696066} |
| RD_462526062792_000 | computation | Reference Data From Materials Project: {formula:H3AuC2NCl,spaceGroup:P2_1,id:mp-569084} |
| RD_462551617619_000 | computation | ClK 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_462573015518_000 | computation | Reference Data From Materials Project: {formula:Fe7Se3,spaceGroup:Pnma,id:mp-952967} |
| RD_462585375089_000 | computation | Reference Data From Materials Project: {formula:CsBa(BO2)3,spaceGroup:P321,id:mp-556936} |
| RD_462590021852_000 | computation | Reference Data From Materials Project: {formula:Mg4Ta2O9,spaceGroup:P-3c1,id:mp-17481} |
| RD_462590599646_000 | computation | Reference Data From Materials Project: {formula:TbCs3F6,spaceGroup:Fm-3m,id:mp-696965} |
| RD_462613612709_000 | computation | Reference Data From Materials Project: {formula:Sr2MnMoO6,spaceGroup:P4_2/n,id:mp-705116} |
| RD_462641850834_000 | computation | Reference Data From Materials Project: {formula:Cd(GaO2)2,spaceGroup:P3m1,id:mp-531238} |
| RD_462669529508_000 | computation | Reference Data From Materials Project: {formula:Si3N4,spaceGroup:P6_3/m,id:mp-988} |
| RD_462681680385_000 | computation | Reference Data From Materials Project: {formula:Sm3Y5O12,spaceGroup:I2_12_12_1,id:mp-867607} |
| RD_462686657545_000 | computation | Reference Data From Materials Project: {formula:LiAlVO4,spaceGroup:Pnma,id:mp-769737} |
| RD_462690752229_000 | computation | Reference Data From Materials Project: {formula:Sr4Sb2O,spaceGroup:I4/mmm,id:mp-755293} |
| RD_462705187794_000 | computation | Reference Data From Materials Project: {formula:Sm2S3,spaceGroup:Pmnb,id:mp-1403} |
| RD_462719822322_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_462721915722_000 | computation | Reference Data From Materials Project: {formula:Rb3Na(RuO4)2,spaceGroup:P-3m1,id:mp-12046} |
| RD_462744328728_000 | computation | Reference Data From Materials Project: {formula:LiMn7O12,spaceGroup:Im3,id:mp-769733} |
| RD_462766933252_000 | computation | Reference Data From Materials Project: {formula:Cr4OF11,spaceGroup:P1,id:mp-849606} |
| RD_462767331632_000 | computation | Reference Data From Materials Project: {formula:Ba4Br6O,spaceGroup:P2_12_12_1,id:mp-779551} |
| RD_462771834601_000 | computation | Reference Data From Materials Project: {formula:RbHF2,spaceGroup:I4/mcm,id:mp-29764} |
| RD_462799398890_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2(BO4)2,spaceGroup:Pc,id:mp-765302} |
| RD_462811543579_000 | computation | Reference Data From Materials Project: {formula:Er(GeRh)2,spaceGroup:I4/mmm,id:mp-570680} |
| RD_462811664921_000 | computation | Reference Data From Materials Project: {formula:NaMn(SiO3)2,spaceGroup:C2/c,id:mp-19349} |
| RD_462817315692_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_228543855356_000 and ClusterEnergyAndForces_6atom_Si__TE_228543855356_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_462838103599_000 | computation | Reference Data From Materials Project: {formula:Sr2MgIrO6,spaceGroup:Fm-3m,id:mp-16307} |
| RD_462838650414_000 | computation | Reference Data From Materials Project: {formula:Nb2OF8,spaceGroup:P2/c,id:mp-758829} |
| RD_462860997354_000 | computation | Reference Data From Materials Project: {formula:Ta2TlO6,spaceGroup:Imma,id:mp-38212} |
| RD_462873269211_000 | computation | Reference Data From Materials Project: {formula:Na9Mn15O32,spaceGroup:P1,id:mp-764537} |
| RD_462875993918_000 | computation | Reference Data From Materials Project: {formula:BaLa(CoO3)2,spaceGroup:P4/mmm,id:mp-24855} |
| RD_462877133390_000 | computation | Reference Data From Materials Project: {formula:BH11C4NClF4,spaceGroup:P2_1/m,id:mp-559235} |
| RD_462879609695_000 | computation | Reference Data From Materials Project: {formula:Sm2CuRu,spaceGroup:Fm-3m,id:mp-867895} |
| RD_462914048544_000 | computation | Reference Data From Materials Project: {formula:Lu2ZnRu,spaceGroup:Fm-3m,id:mp-865437} |
| RD_462931723772_000 | computation | Reference Data From Materials Project: {formula:CrAs,spaceGroup:P6_3/mmc,id:mp-568565} |
| RD_462953494984_000 | computation | Reference Data From Materials Project: {formula:CeHfO4,spaceGroup:P2_1/c,id:mp-770372} |
| RD_462966948408_000 | computation | Reference Data From Materials Project: {formula:TiCl3,spaceGroup:C2/m,id:mp-571377} |
| RD_463011005727_000 | computation | Reference Data From Materials Project: {formula:LiHfRh2,spaceGroup:Fm-3m,id:mp-867148} |
| RD_463019825830_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_463026284905_000 | computation | Reference Data From Materials Project: {formula:PrSnPd,spaceGroup:Pmnb,id:mp-22645} |
| RD_463027714200_000 | computation | Reference Data From Materials Project: {formula:TiOF2,spaceGroup:P2_1,id:mp-753858} |
| RD_463044011593_000 | computation | Reference Data From Materials Project: {formula:Tb3(CuSn)4,spaceGroup:Immm,id:mp-571223} |
| RD_463062998894_000 | computation | Reference Data From Materials Project: {formula:SrCu3(SnO3)4,spaceGroup:Im3,id:mp-17119} |
| RD_463090177549_000 | computation | Reference Data From Materials Project: {formula:Na(Pr2Se3)4,spaceGroup:I-42d,id:mp-34713} |
| RD_463090686426_000 | computation | Reference Data From Materials Project: {formula:Ba6Bi6O17,spaceGroup:Immm,id:mp-758088} |
| RD_463095861600_000 | computation | Reference Data From Materials Project: {formula:FeHO2,spaceGroup:Ccmm,id:mp-24992} |
| RD_463135998748_000 | computation | AlLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_463137091677_000 | computation | Reference Data From Materials Project: {formula:CsAu3S2,spaceGroup:P-3m1,id:mp-9384} |
| RD_463156899523_000 | computation | Reference Data From Materials Project: {formula:Zn2P2O7,spaceGroup:Pbcm,id:mp-559319} |
| RD_463177486379_000 | computation | Reference Data From Materials Project: {formula:Y2H16S3O20,spaceGroup:C2/c,id:mp-542271} |
| RD_463211753703_000 | computation | ClNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_463233612875_000 | computation | Reference Data From Materials Project: {formula:Mg3AlFe(SiO4)3,spaceGroup:P2_1,id:mp-699146} |
| RD_463235941270_000 | computation | Reference Data From Materials Project: {formula:Lu2RuPt,spaceGroup:Fm-3m,id:mp-865599} |
| RD_463244289680_000 | computation | Reference Data From Materials Project: {formula:SCl,spaceGroup:F2dd,id:mp-28096} |
| RD_463248349094_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3P4(HO8)2,spaceGroup:P2_1/c,id:mp-850373} |
| RD_463249802785_000 | computation | Reference Data From Materials Project: {formula:Ba5La3I19,spaceGroup:P-1,id:mp-772221} |
| RD_463263785073_000 | computation | PtTi 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_463277975270_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P2_1/c,id:mp-762490} |
| RD_463278134642_000 | computation | Reference Data From Materials Project: {formula:NdSb,spaceGroup:P4/mmm,id:mp-1213} |
| RD_463296267316_000 | computation | Ar 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_463296846628_000 | computation | Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:P1,id:mp-780756} |
| RD_463297395288_000 | computation | Reference Data From Materials Project: {formula:KICl4,spaceGroup:P2_1/c,id:mp-647366} |
| RD_463306417877_000 | computation | PtTi 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_463331632062_000 | computation | Reference Data From Materials Project: {formula:MoBr2,spaceGroup:Cmce,id:mp-29555} |
| RD_463346379886_000 | computation | Reference Data From Materials Project: {formula:Ca17(Y7S19)2,spaceGroup:Cm,id:mp-686346} |
| RD_463350306283_000 | computation | Reference Data From Materials Project: {formula:TlGaSe2,spaceGroup:I4/mcm,id:mp-9580} |
| RD_463350975060_000 | computation | Reference Data From Materials Project: {formula:EuP,spaceGroup:Fm-3m,id:mp-20300} |
| RD_463352029134_000 | computation | Reference Data From Materials Project: {formula:Li3CoPCO7,spaceGroup:P2_1/c,id:mp-767902} |
| RD_463352754396_000 | computation | Reference Data From Materials Project: {formula:Ge3Rh5,spaceGroup:Pmcb,id:mp-624221} |
| RD_463354066895_000 | computation | Reference Data From Materials Project: {formula:Na2TiF6,spaceGroup:P321,id:mp-556024} |
| RD_463376579446_000 | computation | Reference Data From Materials Project: {formula:CrH,spaceGroup:Fm-3m,id:mp-24287} |
| RD_463378578980_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P2_1/c,id:mp-27540} |
| RD_463386129134_000 | computation | Reference Data From Materials Project: {formula:Nd2IrRh,spaceGroup:Fm-3m,id:mp-864611} |
| RD_463396782032_000 | computation | Reference Data From Materials Project: {formula:K(WO3)6,spaceGroup:P6/mmm,id:mp-34278} |
| RD_463424889892_000 | computation | Reference Data From Materials Project: {formula:Ba2SiTe4,spaceGroup:P2_1/m,id:mp-14448} |
| RD_463436533767_000 | computation | Reference Data From Materials Project: {formula:TiMn2Ge,spaceGroup:Fm-3m,id:mp-866376} |
| RD_463439984997_000 | computation | Reference Data From Materials Project: {formula:Ba21Ge2O5,spaceGroup:Fd-3m,id:mp-559274} |
| RD_463446336490_000 | computation | Reference Data From Materials Project: {formula:Li2TiVO4,spaceGroup:P-1,id:mp-771002} |
| RD_463452460149_000 | computation | Reference Data From Materials Project: {formula:PH15C18INCl2,spaceGroup:P2_1cn,id:mp-601200} |
| RD_463453454989_000 | computation | Reference Data From Materials Project: {formula:Cs2Si2Se5,spaceGroup:C2/c,id:mp-542550} |
| RD_463462721938_000 | computation | Reference Data From Materials Project: {formula:K2Cu2Te5,spaceGroup:Cmcm,id:mp-29828} |
| RD_463472324905_000 | computation | Reference Data From Materials Project: {formula:LiInRh2,spaceGroup:Fm-3m,id:mp-862775} |
| RD_463493720128_000 | computation | Reference Data From Materials Project: {formula:Bi2Te2S,spaceGroup:R-3m,id:mp-27910} |
| RD_463514749503_000 | computation | Reference Data From Materials Project: {formula:Li2VP2O7,spaceGroup:C2/c,id:mp-773327} |
| RD_463520641100_000 | computation | Reference Data From Materials Project: {formula:Lu2PdPt,spaceGroup:Fm-3m,id:mp-865326} |
| RD_463535160801_000 | computation | Reference Data From Materials Project: {formula:LaFe5H12,spaceGroup:P6/mmm,id:mp-570653} |
| RD_463578865076_000 | computation | Reference Data From Materials Project: {formula:Ta4SnO12,spaceGroup:Im-3m,id:mp-35718} |
| RD_463598490817_000 | computation | Reference Data From Materials Project: {formula:TbTaO4,spaceGroup:P2_1/c,id:mp-756076} |
| RD_463606249493_000 | computation | Reference Data From Materials Project: {formula:VCuO3,spaceGroup:P1,id:mp-614005} |
| RD_463637058980_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:Ia3,id:mp-778558} |
| RD_463637203055_000 | computation | Reference Data From Materials Project: {formula:PrNi2B2C,spaceGroup:I4/mmm,id:mp-6140} |
| RD_463643157991_000 | computation | Reference Data From Materials Project: {formula:Mn(IO3)2,spaceGroup:P2_1/c,id:mp-771546} |
| RD_463668132302_000 | computation | Reference Data From Materials Project: {formula:Li32Mn5Cr11O48,spaceGroup:C2,id:mp-779798} |
| RD_463702965919_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_463718968033_000 | computation | Reference Data From Materials Project: {formula:Rb2MnS2,spaceGroup:Imcb,id:mp-8714} |
| RD_463730715558_000 | computation | Reference Data From Materials Project: {formula:Na2Ge2S5,spaceGroup:Ccmm,id:mp-18568} |
| RD_463738199360_000 | computation | Reference Data From Materials Project: {formula:Ba3LiIr2O9,spaceGroup:P6_3/mmc,id:mp-554837} |
| RD_463742198831_000 | computation | Reference Data From Materials Project: {formula:Ba3MgIr2O9,spaceGroup:P6_3/mmc,id:mp-554909} |
| RD_463758631971_000 | computation | Reference Data From Materials Project: {formula:AlGe2P(H3C)8,spaceGroup:P-1,id:mp-568107} |
| RD_463772018142_000 | computation | Reference Data From Materials Project: {formula:TaGa3,spaceGroup:I4/mmm,id:mp-11416} |
| RD_463783031682_000 | computation | CFe in AFLOW crystal prototype AB2_hP3_191_a_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_463791318999_000 | computation | Reference Data From Materials Project: {formula:TiClO,spaceGroup:Pmmn,id:mp-22992} |
| RD_463796340597_000 | computation | Reference Data From Materials Project: {formula:K4GeS4,spaceGroup:P-43n,id:mp-556627} |
| RD_463799473364_000 | computation | Reference Data From Materials Project: {formula:Ti3Sn,spaceGroup:P6_3/mmc,id:mp-21030} |
| RD_463802673137_000 | computation | Reference Data From Materials Project: {formula:Tb3(MnC3)2,spaceGroup:P6_3/m,id:mp-28827} |
| RD_463828315262_000 | computation | Reference Data From Materials Project: {formula:PrMgZn2,spaceGroup:Fm-3m,id:mp-862759} |
| RD_463871911885_000 | computation | Reference Data From Materials Project: {formula:CsH24Ru(SO10)2,spaceGroup:Pa3,id:mp-707854} |
| RD_463877184762_000 | computation | Reference Data From Materials Project: {formula:LaSnPd,spaceGroup:P-62m,id:mp-12510} |
| RD_463922574365_000 | computation | Reference Data From Materials Project: {formula:Hf5Ge3,spaceGroup:P6_3/mcm,id:mp-1739} |
| RD_463936302535_000 | computation | Reference Data From Materials Project: {formula:LaCdAu2,spaceGroup:Fm-3m,id:mp-862743} |
| RD_463949232556_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P-1,id:mp-554883} |
| RD_463952411064_000 | computation | Reference Data From Materials Project: {formula:K(OsO3)2,spaceGroup:P-1,id:mp-554461} |
| RD_463979685733_000 | computation | Reference Data From Materials Project: {formula:Fe9O10,spaceGroup:P-1,id:mp-763441} |
| RD_463984917215_000 | computation | Reference Data From Materials Project: {formula:Dy(GePt)2,spaceGroup:I4/mmm,id:mp-20137} |
| RD_463987080654_000 | computation | Reference Data From Materials Project: {formula:Na(FeO2)2,spaceGroup:P1,id:mp-850232} |
| RD_464007102582_000 | computation | Reference Data From Materials Project: {formula:RbNd2CuS4,spaceGroup:Cmcm,id:mp-10834} |
| RD_464016273047_000 | computation | Reference Data From Materials Project: {formula:NaPr(SeO4)2,spaceGroup:P-1,id:mp-560898} |
| RD_464027057142_000 | computation | Reference Data From Materials Project: {formula:Gd,spaceGroup:Im-3m,id:mp-11421} |
| RD_464033416402_000 | computation | Reference Data From Materials Project: {formula:Sb,spaceGroup:P2_1/m,id:mp-567409} |
| RD_464041002704_000 | computation | Reference Data From Materials Project: {formula:EuTe,spaceGroup:Fm-3m,id:mp-542583} |
| RD_464049622956_000 | computation | Reference Data From Materials Project: {formula:LiNi3O3F,spaceGroup:P4/mmm,id:mp-765309} |
| RD_464054157367_000 | computation | Reference Data From Materials Project: {formula:Li3FeS3,spaceGroup:P2_1/c,id:mp-768288} |
| RD_464057263400_000 | computation | Reference Data From Materials Project: {formula:Li2CePb,spaceGroup:Fm-3m,id:mp-865932} |
| RD_464058998443_000 | computation | Reference Data From Materials Project: {formula:Ga4Bi2O9,spaceGroup:Pmcb,id:mp-23519} |
| RD_464069784279_000 | computation | Reference Data From Materials Project: {formula:H8C3SeN2,spaceGroup:Pbca,id:mp-600366} |
| RD_464070766396_000 | computation | Reference Data From Materials Project: {formula:NaCa3SmP3O12F,spaceGroup:P1,id:mp-693612} |
| RD_464073540083_000 | computation | Reference Data From Materials Project: {formula:Cs4SiO4,spaceGroup:P2_1/c,id:mp-771255} |
| RD_464085341995_000 | computation | Reference Data From Materials Project: {formula:H3ClO5,spaceGroup:Pnma,id:mp-625164} |
| RD_464090615479_000 | computation | Reference Data From Materials Project: {formula:KBiF6,spaceGroup:Ia3,id:mp-504669} |
| RD_464093338434_000 | computation | Reference Data From Materials Project: {formula:Er3TlC,spaceGroup:Pm-3m,id:mp-21028} |
| RD_464095097311_000 | computation | Reference Data From Materials Project: {formula:Fe5O3F7,spaceGroup:Pm,id:mp-779813} |
| RD_464101431299_000 | computation | Reference Data From Materials Project: {formula:Cu5Bi2(B2O7)2,spaceGroup:P-1,id:mp-559620} |
| RD_464105323511_000 | computation | Reference Data From Materials Project: {formula:PrZr3F15,spaceGroup:R3m,id:mp-28781} |
| RD_464122880440_000 | computation | Reference Data From Materials Project: {formula:Fe4O7F,spaceGroup:Cm,id:mp-763073} |
| RD_464125363922_000 | computation | Reference Data From Materials Project: {formula:RbGaBP2HO9,spaceGroup:P2_1/c,id:mp-24761} |
| RD_464167959618_000 | computation | Reference Data From Materials Project: {formula:Mo3P,spaceGroup:I-42m,id:mp-10004} |
| RD_464203822728_000 | computation | Reference Data From Materials Project: {formula:Na6MnCl8,spaceGroup:Fm-3m,id:mp-27125} |
| RD_464217557981_000 | computation | Reference Data From Materials Project: {formula:Li2O,spaceGroup:Fm-3m,id:mp-1960} |
| RD_464225806505_000 | computation | Reference Data From Materials Project: {formula:Ca2Ru2O7,spaceGroup:Fd-3m,id:mp-554638} |
| RD_464238800625_000 | computation | Reference Data From Materials Project: {formula:SrLi3MnN3,spaceGroup:R-3,id:mp-570931} |
| RD_464250750711_000 | computation | Reference Data From Materials Project: {formula:HfGaNi2,spaceGroup:Fm-3m,id:mp-3498} |
| RD_464263304988_000 | computation | OSi in AFLOW crystal prototype A2B_mP24_14_4e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_464285767519_000 | computation | Reference Data From Materials Project: {formula:Rb2Ti(SiO3)3,spaceGroup:P6_3/m,id:mp-17037} |
| RD_464288644686_000 | computation | Reference Data From Materials Project: {formula:BiBO3,spaceGroup:P2_1/c,id:mp-31250} |
| RD_464290454013_000 | computation | Reference Data From Materials Project: {formula:V3Rh,spaceGroup:Pm-3n,id:mp-1578} |
| RD_464292335927_000 | computation | Reference Data From Materials Project: {formula:Er2TeO2,spaceGroup:P6_3/mmc,id:mp-754469} |
| RD_464294534690_000 | computation | Reference Data From Materials Project: {formula:FeF3,spaceGroup:Pm-3m,id:mp-558852} |
| RD_464299423330_000 | computation | Reference Data From Materials Project: {formula:Be2P2O7,spaceGroup:C2/c,id:mp-779622} |
| RD_464302079736_000 | computation | Reference Data From Materials Project: {formula:Co(IO3)2,spaceGroup:P2_12_12_1,id:mp-774228} |
| RD_464311257125_000 | computation | Reference Data From Materials Project: {formula:Eu3(BO3)2,spaceGroup:R-3c,id:mp-505346} |
| RD_464319858205_000 | computation | HW in AFLOW crystal prototype AB_hP4_194_a_c (metal-nitride; N1Ta1, ICSD #105123). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_464323505115_000 | computation | Reference Data From Materials Project: {formula:La4V5(Si2O11)2,spaceGroup:C2/m,id:mp-19030} |
| RD_464330989682_000 | computation | Reference Data From Materials Project: {formula:Mn4Be3Ge3SO12,spaceGroup:P-43n,id:mp-25772} |
| RD_464333880469_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_464369334185_000 | computation | Reference Data From Materials Project: {formula:Na3Ca3AlAs4,spaceGroup:P6_3mc,id:mp-15572} |
| RD_464372173274_000 | computation | Reference Data From Materials Project: {formula:CaGaPt,spaceGroup:Pmnb,id:mp-31152} |
| RD_464388973326_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-763173} |
| RD_464392696560_000 | computation | Reference Data From Materials Project: {formula:Rb2NaFeF6,spaceGroup:Fm-3m,id:mp-558078} |
| RD_464400259903_000 | computation | Pt 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_464418854277_000 | computation | Reference Data From Materials Project: {formula:YbCuBi,spaceGroup:P6_3/mmc,id:mp-22960} |
| RD_464422379188_000 | computation | Reference Data From Materials Project: {formula:Co3(P2O7)2,spaceGroup:P2_1/c,id:mp-540500} |
| RD_464442534545_000 | computation | Reference Data From Materials Project: {formula:YTmO3,spaceGroup:Pbnm,id:mp-753995} |
| RD_464443195182_000 | computation | Reference Data From Materials Project: {formula:Na3CuBAsO7,spaceGroup:P2_1/m,id:mp-772722} |
| RD_464448185171_000 | computation | Reference Data From Materials Project: {formula:Li2V2(PO4)3,spaceGroup:P2_1/c,id:mp-32521} |
| RD_464471154004_000 | computation | Reference Data From Materials Project: {formula:Sb3H18C6N,spaceGroup:P2_1/c,id:mp-761898} |
| RD_464472186994_000 | computation | Reference Data From Materials Project: {formula:LiCo(PO3)5,spaceGroup:P2_1/c,id:mp-705372} |
| RD_464509590307_000 | computation | Reference Data From Materials Project: {formula:ZrCl3,spaceGroup:R-3,id:mp-685155} |
| RD_464514586707_000 | computation | Reference Data From Materials Project: {formula:NbS,spaceGroup:P6_3/mmc,id:mp-647} |
| RD_464521235047_000 | computation | Reference Data From Materials Project: {formula:NaFeO2,spaceGroup:P4_12_12,id:mp-24974} |
| RD_464536617744_000 | computation | CV 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_464538335860_000 | computation | Reference Data From Materials Project: {formula:Mg2Pb,spaceGroup:Fm-3m,id:mp-20724} |
| RD_464547612628_000 | computation | Reference Data From Materials Project: {formula:Fe3OF5,spaceGroup:Cmmm,id:mp-762863} |
| RD_464562818011_000 | computation | Reference Data From Materials Project: {formula:GaFe3,spaceGroup:Pm-3m,id:mp-19870} |
| RD_464584507128_000 | computation | Reference Data From Materials Project: {formula:DySiCu,spaceGroup:P6_3/mmc,id:mp-5365} |
| RD_464598974346_000 | computation | Reference Data From Materials Project: {formula:Ti2AlMo,spaceGroup:Fm-3m,id:mp-861627} |
| RD_464604435360_000 | computation | Reference Data From Materials Project: {formula:Li2V2F7,spaceGroup:P-1,id:mp-767939} |
| RD_464604691294_000 | computation | Na in AFLOW crystal prototype A_hR3_166_ac (alpha-Sm). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_464647006217_000 | computation | Reference Data From Materials Project: {formula:Na2CuO2,spaceGroup:Cmc2_1,id:mp-754549} |
| RD_464655001592_000 | computation | Reference Data From Materials Project: {formula:SN,spaceGroup:P2_1/c,id:mp-236} |
| RD_464660589458_000 | computation | Reference Data From Materials Project: {formula:LiMoPO5,spaceGroup:Pnma,id:mp-32106} |
| RD_464702492211_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_464703512367_000 | computation | Reference Data From Materials Project: {formula:Li5Mn5V2O12,spaceGroup:C2,id:mp-769823} |
| RD_464708737511_000 | computation | Reference Data From Materials Project: {formula:MgZrAu2,spaceGroup:Fm-3m,id:mp-864920} |
| RD_464711330366_000 | computation | Reference Data From Materials Project: {formula:LiMnCuO4,spaceGroup:Imma,id:mp-773500} |
| RD_464734303297_000 | computation | Reference Data From Materials Project: {formula:BaNbTePO8,spaceGroup:Pbca,id:mp-560794} |
| RD_464734993643_000 | computation | Reference Data From Materials Project: {formula:LiGaSi,spaceGroup:F-43m,id:mp-11390} |
| RD_464752465254_000 | computation | Reference Data From Materials Project: {formula:Ca3SbN,spaceGroup:Pm-3m,id:mp-31157} |
| RD_464768492198_000 | computation | Reference Data From Materials Project: {formula:PIr2,spaceGroup:Fm-3m,id:mp-2082} |
| RD_464784402394_000 | computation | Reference Data From Materials Project: {formula:Mg13Al14,spaceGroup:Im-3m,id:mp-12766} |
| RD_464817321345_000 | computation | Reference Data From Materials Project: {formula:SrTe,spaceGroup:Pm-3m,id:mp-10653} |
| RD_464824463532_000 | computation | Reference Data From Materials Project: {formula:Er2MgAl,spaceGroup:Fm-3m,id:mp-861946} |
| RD_464838036470_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:R-3,id:mp-775652} |
| RD_464872580557_000 | computation | Reference Data From Materials Project: {formula:TmMnGe,spaceGroup:P-62m,id:mp-11615} |
| RD_464877572837_000 | computation | Reference Data From Materials Project: {formula:NaLi2MnPCO7,spaceGroup:P1,id:mp-771493} |
| RD_464886848635_000 | computation | Reference Data From Materials Project: {formula:Mg3B(OF)3,spaceGroup:P6_3/m,id:mp-554542} |
| RD_464891816934_000 | computation | Reference Data From Materials Project: {formula:Ba(FeS2)2,spaceGroup:I422,id:mp-676036} |
| RD_464910689641_000 | computation | Reference Data From Materials Project: {formula:Eu2KSi4O10F,spaceGroup:P2_1/c,id:mp-561529} |
| RD_464927767284_000 | computation | Reference Data From Materials Project: {formula:TiFe2Sn,spaceGroup:Fm-3m,id:mp-19963} |
| RD_464928682852_000 | computation | Reference Data From Materials Project: {formula:Li8Fe3Ni7O20,spaceGroup:P2/m,id:mp-762855} |
| RD_464952938378_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:Pb2_1a,id:mp-763589} |
| RD_465041535459_000 | computation | Reference Data From Materials Project: {formula:Hf(MoO4)2,spaceGroup:P-31c,id:mp-608769} |
| RD_465044944387_000 | computation | AuCd in AFLOW crystal prototype A3B5_tI32_140_ah_bk (W5Si3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_465048507026_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3V3Cr2O16,spaceGroup:Cm,id:mp-773936} |
| RD_465059605569_000 | computation | Reference Data From Materials Project: {formula:PrTiO3,spaceGroup:Pm-3m,id:mp-754696} |
| RD_465085601558_000 | computation | Reference Data From Materials Project: {formula:BaMnF5,spaceGroup:P2_12_12_1,id:mp-559999} |
| RD_465104954321_000 | computation | Reference Data From Materials Project: {formula:Ga7(Fe3O8)3,spaceGroup:P1,id:mp-767269} |
| RD_465105604732_000 | computation | Reference Data From Materials Project: {formula:Tl4Fe(CN)6,spaceGroup:P-1,id:mp-654202} |
| RD_465111711780_000 | computation | Reference Data From Materials Project: {formula:Zn2GeO4,spaceGroup:R-3,id:mp-5909} |
| RD_465161146981_000 | computation | CoPt in AFLOW crystal prototype AB_tP2_123_a_d (CuAu). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_465181312688_000 | computation | Reference Data From Materials Project: {formula:Na2PtC2,spaceGroup:P-3m1,id:mp-4366} |
| RD_465184804685_000 | computation | Reference Data From Materials Project: {formula:TiCo3(PO4)4,spaceGroup:Pm,id:mp-863879} |
| RD_465196187933_000 | computation | Reference Data From Materials Project: {formula:CsTmCl3,spaceGroup:Pm-3m,id:mp-579768} |
| RD_465203854110_000 | computation | OTi in AFLOW crystal prototype AB2_hP3_164_a_d (omega Phase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_465206128855_000 | computation | Reference Data From Materials Project: {formula:KF,spaceGroup:Pm-3m,id:mp-8454} |
| RD_465208469705_000 | computation | Reference Data From Materials Project: {formula:TlPd3,spaceGroup:Pm-3m,id:mp-569785} |
| RD_465238139247_000 | computation | SiTi in AFLOW crystal prototype A4B5_tP36_92_2b_a2b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_465271844704_000 | computation | HW in AFLOW crystal prototype A6B_mC28_12_6i_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_465299608897_000 | computation | Reference Data From Materials Project: {formula:TiCo3O8,spaceGroup:R-3m,id:mp-765864} |
| RD_465306323711_000 | computation | Reference Data From Materials Project: {formula:BaCuP,spaceGroup:P6_3/mmc,id:mp-16254} |
| RD_465309723878_000 | computation | Reference Data From Materials Project: {formula:Al3Pd2,spaceGroup:P-3m1,id:mp-10901} |
| RD_465314625737_000 | computation | Reference Data From Materials Project: {formula:Li2LaPb,spaceGroup:Fm-3m,id:mp-861893} |
| RD_465352529900_000 | computation | CoFe in AFLOW crystal prototype AB15_cP16_221_a_bcdg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_465359605985_000 | computation | Reference Data From Materials Project: {formula:Eu(MgH3)2,spaceGroup:P4/mmm,id:mp-643738} |
| RD_465362733447_000 | computation | Reference Data From Materials Project: {formula:YNi4B,spaceGroup:P6/mmm,id:mp-7559} |
| RD_465376093927_000 | computation | Reference Data From Materials Project: {formula:CO,spaceGroup:P2_13,id:mp-11875} |
| RD_465393980578_000 | computation | Reference Data From Materials Project: {formula:ErPb3,spaceGroup:Pm-3m,id:mp-388} |
| RD_465400578968_000 | computation | Reference Data From Materials Project: {formula:H2W2O7,spaceGroup:I4_1/amd,id:mp-625530} |
| RD_465436930892_000 | computation | Reference Data From Materials Project: {formula:Fe5(P2O7)4,spaceGroup:P-1,id:mp-705433} |
| RD_465446712083_000 | computation | Reference Data From Materials Project: {formula:ThAl3,spaceGroup:P6_3/mmc,id:mp-1306} |
| RD_465448101950_000 | computation | Reference Data From Materials Project: {formula:Ti17(NO4)6,spaceGroup:C2,id:mp-772749} |
| RD_465470323445_000 | computation | Reference Data From Materials Project: {formula:LuCd2,spaceGroup:P6/mmm,id:mp-865732} |
| RD_465489192395_000 | computation | Reference Data From Materials Project: {formula:Ca(BO2)2,spaceGroup:Pa3,id:mp-13827} |
| RD_465490800855_000 | computation | Reference Data From Materials Project: {formula:RbNpCuS3,spaceGroup:Cmcm,id:mp-867188} |
| RD_465506693580_000 | computation | Reference Data From Materials Project: {formula:Ba4Na(BiO4)3,spaceGroup:Im-3m,id:mp-559352} |
| RD_465518745600_000 | computation | Reference Data From Materials Project: {formula:FeN,spaceGroup:F-43m,id:mp-6988} |
| RD_465566684354_000 | computation | Reference Data From Materials Project: {formula:BaLiH3,spaceGroup:Pm-3m,id:mp-632808} |
| RD_465578892303_000 | computation | Reference Data From Materials Project: {formula:Na2ZnP2O7,spaceGroup:P4_2/mnm,id:mp-6491} |
| RD_465585611854_000 | computation | Reference Data From Materials Project: {formula:Sc22Fe7S40,spaceGroup:P1,id:mp-685224} |
| RD_465588149810_000 | computation | Reference Data From Materials Project: {formula:CuI,spaceGroup:P3m1,id:mp-570136} |
| RD_465602842476_000 | computation | Reference Data From Materials Project: {formula:Mg3BeAl8O16,spaceGroup:P6_3mc,id:mp-554018} |
| RD_465604469057_000 | computation | Reference Data From Materials Project: {formula:Li3Ti(Si2O5)3,spaceGroup:Cmce,id:mp-772545} |
| RD_465619512161_000 | computation | Reference Data From Materials Project: {formula:KCdC3(NO)3,spaceGroup:Pmnb,id:mp-17799} |
| RD_465621459206_000 | computation | Reference Data From Materials Project: {formula:Bi15AsO25,spaceGroup:R3,id:mp-685318} |
| RD_465645180929_000 | computation | Reference Data From Materials Project: {formula:Ba(SbPd)2,spaceGroup:I4/mmm,id:mp-6963} |
| RD_465665862597_000 | computation | SiTi in AFLOW crystal prototype A3B5_hP16_193_g_dg (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_465670163133_000 | computation | Reference Data From Materials Project: {formula:HoI3,spaceGroup:P6_3/mmc,id:mp-864657} |
| RD_465688985104_000 | computation | Reference Data From Materials Project: {formula:Li2MnF6,spaceGroup:P-3m1,id:mp-764717} |
| RD_465690389047_000 | computation | Reference Data From Materials Project: {formula:ScSi,spaceGroup:Cmcm,id:mp-9969} |
| RD_465701310160_000 | computation | Reference Data From Materials Project: {formula:AgH8C4S3(OF)3,spaceGroup:P2_1/c,id:mp-605808} |
| RD_465709466209_000 | computation | Reference Data From Materials Project: {formula:YbTb2S4,spaceGroup:I-42d,id:mp-673682} |
| RD_465718027356_000 | computation | Reference Data From Materials Project: {formula:Rb(BH)6,spaceGroup:Fm3,id:mp-24123} |
| RD_465733530709_000 | computation | Reference Data From Materials Project: {formula:Ag2Mo2O7,spaceGroup:P-1,id:mp-504777} |
| RD_465745704332_000 | computation | Reference Data From Materials Project: {formula:InAgS2,spaceGroup:P2_1nb,id:mp-21459} |
| RD_465763696122_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_465774307842_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:P6_1,id:mp-766623} |
| RD_465775844661_000 | computation | Reference Data From Materials Project: {formula:VFeTe,spaceGroup:F-43m,id:mp-961656} |
| RD_465780543856_000 | computation | Reference Data From Materials Project: {formula:Ti3Cu3(TeO8)2,spaceGroup:Cm,id:mp-760579} |
| RD_465783993695_000 | computation | Reference Data From Materials Project: {formula:RbNa5Be8O11,spaceGroup:P-1,id:mp-560092} |
| RD_465786716474_000 | computation | Reference Data From Materials Project: {formula:LiCoP2O7,spaceGroup:P-1,id:mp-767244} |
| RD_465799861389_000 | computation | Reference Data From Materials Project: {formula:Sr(La2Se3)4,spaceGroup:Cc,id:mp-34412} |
| RD_465814305190_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3SbO8,spaceGroup:C2/m,id:mp-780303} |
| RD_465826329460_000 | computation | Reference Data From Materials Project: {formula:CrOF3,spaceGroup:P4_1,id:mp-31703} |
| RD_465843179106_000 | computation | Reference Data From Materials Project: {formula:ScSb,spaceGroup:Pm-3m,id:mp-12983} |
| RD_465845719394_000 | computation | Reference Data From Materials Project: {formula:K3Li2Ta6(PO8)3,spaceGroup:R3,id:mp-773101} |
| RD_465853847729_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:P1,id:mp-849952} |
| RD_465891925627_000 | computation | Reference Data From Materials Project: {formula:AlNi3,spaceGroup:Pm-3m,id:mp-2593} |
| RD_465903472604_000 | computation | Reference Data From Materials Project: {formula:Sn(S4I)4,spaceGroup:F2dd,id:mp-557101} |
| RD_465906621581_000 | computation | Reference Data From Materials Project: {formula:ThC2,spaceGroup:Pa3,id:mp-10720} |
| RD_465913064104_000 | computation | Reference Data From Materials Project: {formula:ScAs,spaceGroup:Fm-3m,id:mp-2052} |
| RD_465917056494_000 | computation | Reference Data From Materials Project: {formula:LuCuPb,spaceGroup:P6_3mc,id:mp-16753} |
| RD_465933669431_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_465934231961_000 | computation | Reference Data From Materials Project: {formula:Li(H3N)4,spaceGroup:I-43d,id:mp-707454} |
| RD_465947098888_000 | computation | Reference Data From Materials Project: {formula:SrLaMnFeO6,spaceGroup:P2/c,id:mp-705491} |
| RD_465957319174_000 | computation | Reference Data From Materials Project: {formula:Li2SnAu,spaceGroup:F-43m,id:mp-30405} |
| RD_465977007557_000 | computation | Reference Data From Materials Project: {formula:KNpCuS3,spaceGroup:Cmcm,id:mp-867312} |
| RD_465992034239_000 | computation | Reference Data From Materials Project: {formula:LiSbAu,spaceGroup:F-43m,id:mp-12564} |
| RD_466002254338_000 | computation | Reference Data From Materials Project: {formula:CeNiSn,spaceGroup:Pmnb,id:mp-21119} |
| RD_466008232284_000 | computation | Reference Data From Materials Project: {formula:Pm3Pb,spaceGroup:Pm-3m,id:mp-867189} |
| RD_466030322227_000 | computation | Reference Data From Materials Project: {formula:BiI3,spaceGroup:P-31m,id:mp-569157} |
| RD_466036319330_000 | computation | Reference Data From Materials Project: {formula:TaPbBr,spaceGroup:F-43m,id:mp-631423} |
| RD_466036686857_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Tb, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-7163) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_466044242581_000 | computation | Reference Data From Materials Project: {formula:Li4TiCr5O12,spaceGroup:C2/m,id:mp-771562} |
| RD_466088193649_000 | computation | Ni in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_466100311446_000 | computation | Reference Data From Materials Project: {formula:SrRuO3,spaceGroup:Pm-3m,id:mp-4346} |
| RD_466112590003_000 | computation | Reference Data From Materials Project: {formula:B3Pb6ClO10,spaceGroup:Pcmb,id:mp-560833} |
| RD_466124081318_000 | computation | Reference Data From Materials Project: {formula:MnO2,spaceGroup:Fd-3m,id:mp-25545} |
| RD_466150644339_000 | computation | Reference Data From Materials Project: {formula:NdFeSb3,spaceGroup:Pcam,id:mp-569211} |
| RD_466157574687_000 | computation | Reference Data From Materials Project: {formula:EuZr4O9,spaceGroup:Im2m,id:mp-755810} |
| RD_466165247824_000 | computation | Reference Data From Materials Project: {formula:LiSnPO4,spaceGroup:Pbca,id:mp-757590} |
| RD_466181117323_000 | computation | Reference Data From Materials Project: {formula:NbAg7S6,spaceGroup:Pc,id:mp-3926} |
| RD_466205485924_000 | computation | GaN 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_466231893660_000 | computation | Reference Data From Materials Project: {formula:CoRe2(H2O3)4,spaceGroup:P-1,id:mp-765839} |
| RD_466258410281_000 | computation | Reference Data From Materials Project: {formula:Mn3OF5,spaceGroup:Pn2_1m,id:mp-774111} |
| RD_466281636254_000 | computation | Reference Data From Materials Project: {formula:Li2VPO4F,spaceGroup:Pbcn,id:mp-763730} |
| RD_466291080301_000 | computation | Reference Data From Materials Project: {formula:NdFe5,spaceGroup:P6/mmm,id:mp-11382} |
| RD_466317413107_000 | computation | Reference Data From Materials Project: {formula:SrIn4Ni,spaceGroup:Ccmm,id:mp-20479} |
| RD_466326252054_000 | computation | Reference Data From Materials Project: {formula:CsK2Sb,spaceGroup:Fm-3m,id:mp-581024} |
| RD_466326447056_000 | computation | Reference Data From Materials Project: {formula:Nd2Fe23B3,spaceGroup:I-43d,id:mp-568158} |
| RD_466331033443_000 | computation | Reference Data From Materials Project: {formula:AlV3,spaceGroup:Pm-3n,id:mp-1387} |
| RD_466332649867_000 | computation | Reference Data From Materials Project: {formula:GaTc,spaceGroup:P-6m2,id:mp-867841} |
| RD_466342686583_000 | computation | Reference Data From Materials Project: {formula:Li4Ni(BO3)2,spaceGroup:Pnnm,id:mp-777085} |
| RD_466367369710_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4CoO8,spaceGroup:C2/m,id:mp-772690} |
| RD_466381445701_000 | computation | Reference Data From Materials Project: {formula:KAgF3,spaceGroup:Pm-3m,id:mp-13819} |
| RD_466404946922_000 | computation | Reference Data From Materials Project: {formula:BaAl2O4,spaceGroup:P6_322,id:mp-619456} |
| RD_466428109828_000 | computation | Reference Data From Materials Project: {formula:Lu2MgOs,spaceGroup:Fm-3m,id:mp-865315} |
| RD_466432389569_000 | computation | Reference Data From Materials Project: {formula:BaTiO3,spaceGroup:Pm-3m,id:mp-2998} |
| RD_466435003776_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_801985106803_000 and ClusterEnergyAndForces_4atom_Si__TE_801985106803_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_466470818430_000 | computation | Reference Data From Materials Project: {formula:RbCeTe2,spaceGroup:R-3m,id:mp-4240} |
| RD_466473660803_000 | computation | Reference Data From Materials Project: {formula:TlFeC3NO4,spaceGroup:P2_13,id:mp-24986} |
| RD_466481444588_000 | computation | Reference Data From Materials Project: {formula:LiHSO4,spaceGroup:P2_1/c,id:mp-643458} |
| RD_466484362896_000 | computation | Reference Data From Materials Project: {formula:Li2YTl,spaceGroup:Fm-3m,id:mp-865867} |
| RD_466492055003_000 | computation | Reference Data From Materials Project: {formula:HS7N,spaceGroup:Pbnm,id:mp-23977} |
| RD_466493814468_000 | computation | Reference Data From Materials Project: {formula:Na3Dy(Si2O5)3,spaceGroup:Ccme,id:mp-555604} |
| RD_466498947170_000 | computation | Reference Data From Materials Project: {formula:RbFeF3,spaceGroup:Pm-3m,id:mp-554465} |
| RD_466551190794_000 | computation | Reference Data From Materials Project: {formula:Na2VBAsO7,spaceGroup:P2_1/m,id:mp-773190} |
| RD_466551635271_000 | computation | Reference Data From Materials Project: {formula:Sm2(InCo3)3,spaceGroup:C2mm,id:mp-672646} |
| RD_466554068073_000 | computation | Reference Data From Materials Project: {formula:Co5As2,spaceGroup:P6_3cm,id:mp-16316} |
| RD_466558758762_000 | computation | Reference Data From Materials Project: {formula:CsPbCl3,spaceGroup:Cm2m,id:mp-675524} |
| RD_466560257815_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a pseudo-randomly generated 64-atom periodic, orthogonal cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_random_64atom_Si__TE_932221212857_000 and TriclinicPBCEnergyAndForces_random_64atom_Si__TE_932221212857_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 108 irredundant k-points). |
| RD_466566708332_000 | computation | Reference Data From Materials Project: {formula:Ir3(CO)8,spaceGroup:P-1,id:mp-667545} |
| RD_466569913049_000 | computation | Reference Data From Materials Project: {formula:SrSb2,spaceGroup:P2_1/m,id:mp-10636} |
| RD_466583551541_000 | computation | Reference Data From Materials Project: {formula:Sm15(Ga11Ni13)4,spaceGroup:P-6m2,id:mp-683971} |
| RD_466589126038_000 | computation | Reference Data From Materials Project: {formula:Nd2Th2O7,spaceGroup:Pmmb,id:mp-676227} |
| RD_466596641017_000 | computation | Reference Data From Materials Project: {formula:CsLi(B3O5)2,spaceGroup:I-42d,id:mp-5990} |
| RD_466598262235_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(PO3)4,spaceGroup:P2_1/c,id:mp-762642} |
| RD_466598501131_000 | computation | Reference Data From Materials Project: {formula:Rb2MnCl6,spaceGroup:Fm-3m,id:mp-571648} |
| RD_466609077735_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-776720} |
| RD_466610215491_000 | computation | Reference Data From Materials Project: {formula:Si2H2O3,spaceGroup:P1,id:mp-626977} |
| RD_466617768330_000 | computation | Reference Data From Materials Project: {formula:NaCl,spaceGroup:Fm-3m,id:mp-22862} |
| RD_466642212106_000 | computation | Reference Data From Materials Project: {formula:V3(O2F)2,spaceGroup:Pmn2_1,id:mp-763290} |
| RD_466671563265_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:P2/m,id:mp-766952} |
| RD_466682213397_000 | computation | Reference Data From Materials Project: {formula:Y6Te2Rh,spaceGroup:Pmcn,id:mp-21621} |
| RD_466685988025_000 | computation | Reference Data From Materials Project: {formula:NaCdH3(CO2)3,spaceGroup:Pcca,id:mp-557366} |
| RD_466687943450_000 | computation | Reference Data From Materials Project: {formula:AsH3CNOF9,spaceGroup:P-1,id:mp-697077} |
| RD_466697118249_000 | computation | Reference Data From Materials Project: {formula:Ca2CoO3,spaceGroup:C2/m,id:mp-31623} |
| RD_466703173291_000 | computation | Reference Data From Materials Project: {formula:Li13(Ga7Cu2)3,spaceGroup:Im3,id:mp-31194} |
| RD_466712343498_000 | computation | Reference Data From Materials Project: {formula:Ca2CrH2I2O11,spaceGroup:P2_1/c,id:mp-744193} |
| RD_466722802060_000 | computation | AlPt in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_466730588882_000 | computation | Reference Data From Materials Project: {formula:Dy2S2O,spaceGroup:P2_1/c,id:mp-8324} |
| RD_466733321764_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_728246768343_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_728246768343_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_466733340934_000 | computation | Reference Data From Materials Project: {formula:Cs2CuF6,spaceGroup:Fm-3m,id:mp-28692} |
| RD_466740522939_000 | computation | Reference Data From Materials Project: {formula:Li4CoO4,spaceGroup:Pnnm,id:mp-763312} |
| RD_466768559159_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3(CoO4)3,spaceGroup:P-1,id:mp-763111} |
| RD_466772536096_000 | computation | Reference Data From Materials Project: {formula:LaHBr2,spaceGroup:P6_3/mmc,id:mp-696944} |
| RD_466786820292_000 | computation | Reference Data From Materials Project: {formula:Li2HoPCO7,spaceGroup:P2_1/m,id:mp-768200} |
| RD_466806399898_000 | computation | Reference Data From Materials Project: {formula:Fe5(O4F)2,spaceGroup:P2_1,id:mp-779992} |
| RD_466812104988_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_466839383145_000 | computation | Reference Data From Materials Project: {formula:UAg2(WO5)2,spaceGroup:P2_1/c,id:mp-705061} |
| RD_466847173645_000 | computation | Reference Data From Materials Project: {formula:BiTeIr,spaceGroup:F-43m,id:mp-631440} |
| RD_466848052274_000 | computation | Reference Data From Materials Project: {formula:Ca3(AlN2)2,spaceGroup:P2_1/c,id:mp-570505} |
| RD_466850177061_000 | computation | Reference Data From Materials Project: {formula:Li2CuPO4,spaceGroup:P1,id:mp-754406} |
| RD_466864674261_000 | computation | Reference Data From Materials Project: {formula:TcPbO3,spaceGroup:Fd-3m,id:mp-687205} |
| RD_466866007306_000 | computation | Reference Data From Materials Project: {formula:DyIn3Cu2,spaceGroup:P6/mmm,id:mp-639756} |
| RD_466871009982_000 | computation | Reference Data From Materials Project: {formula:NdIO,spaceGroup:P4/nmm,id:mp-755336} |
| RD_466873876436_000 | computation | Reference Data From Materials Project: {formula:LiVPO5,spaceGroup:P2_12_12_1,id:mp-763354} |
| RD_466879040013_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_466894225765_000 | computation | Reference Data From Materials Project: {formula:K2Cr2AsHO10,spaceGroup:P3_2,id:mp-744205} |
| RD_466919323564_000 | computation | Reference Data From Materials Project: {formula:Nd2SO2,spaceGroup:P-3m1,id:mp-3211} |
| RD_466926257546_000 | computation | Reference Data From Materials Project: {formula:HfInNi2,spaceGroup:Fm-3m,id:mp-640024} |
| RD_466947573607_000 | computation | Reference Data From Materials Project: {formula:Ni3Sn2,spaceGroup:Pmnb,id:mp-669720} |
| RD_466948412101_000 | computation | Reference Data From Materials Project: {formula:Li2CdSb,spaceGroup:Fm-3m,id:mp-16271} |
| RD_466950967539_000 | computation | Reference Data From Materials Project: {formula:NaSiSbO5,spaceGroup:Pc2_1n,id:mp-14730} |
| RD_466964869141_000 | computation | Reference Data From Materials Project: {formula:Sm4Sb3,spaceGroup:I-43d,id:mp-367} |
| RD_466974909429_000 | computation | Reference Data From Materials Project: {formula:Sr2CdWO6,spaceGroup:I4/m,id:mp-18757} |
| RD_467009882291_000 | computation | Reference Data From Materials Project: {formula:V3O5F,spaceGroup:P2_1,id:mp-850973} |
| RD_467016153445_000 | computation | Reference Data From Materials Project: {formula:YMgCu4,spaceGroup:F-43m,id:mp-13172} |
| RD_467032392805_000 | computation | Reference Data From Materials Project: {formula:Tb2MoO6,spaceGroup:C2/c,id:mp-25079} |
| RD_467040330978_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_467040775454_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3CoO8,spaceGroup:R-3m,id:mp-775651} |
| RD_467045778656_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_467052428291_000 | computation | W in AFLOW crystal prototype A_cP8_223_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_467059904895_000 | computation | Reference Data From Materials Project: {formula:Si(CN2)2,spaceGroup:Pn-3m,id:mp-30160} |
| RD_467062663649_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:P1,id:mp-764373} |
| RD_467070398691_000 | computation | MnSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_467074061289_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_467093304723_000 | computation | Reference Data From Materials Project: {formula:Ga,spaceGroup:I-43d,id:mp-569423} |
| RD_467096633408_000 | computation | Reference Data From Materials Project: {formula:Ti3P6WO24,spaceGroup:R3,id:mp-775198} |
| RD_467112293978_000 | computation | Reference Data From Materials Project: {formula:Li3Cu2F7,spaceGroup:P2_1/c,id:mp-760002} |
| RD_467117045671_000 | computation | Reference Data From Materials Project: {formula:SiP2,spaceGroup:Pa3,id:mp-21065} |
| RD_467121091150_000 | computation | Reference Data From Materials Project: {formula:Ca9B2(CCl2)4,spaceGroup:Ccmm,id:mp-569892} |
| RD_467124966642_000 | computation | Reference Data From Materials Project: {formula:Hf2MnIr,spaceGroup:Fm-3m,id:mp-865138} |
| RD_467130191115_000 | computation | Reference Data From Materials Project: {formula:Si3Ru2,spaceGroup:Pnab,id:mp-669501} |
| RD_467148004638_000 | computation | Reference Data From Materials Project: {formula:K3Sb,spaceGroup:Fm-3m,id:mp-10159} |
| RD_467175392456_000 | computation | Reference Data From Materials Project: {formula:MnCr3Te2(PO4)6,spaceGroup:R3,id:mp-765202} |
| RD_467202508309_000 | computation | Reference Data From Materials Project: {formula:LiV6O7F5,spaceGroup:P1,id:mp-778769} |
| RD_467206180343_000 | computation | Reference Data From Materials Project: {formula:Li8Mn5Fe3(BO3)8,spaceGroup:P1,id:mp-774299} |
| RD_467255950035_000 | computation | Reference Data From Materials Project: {formula:Na2Ca4ZrNbSi4O17F,spaceGroup:P2_1,id:mp-6903} |
| RD_467270608198_000 | computation | Reference Data From Materials Project: {formula:GeTeRh,spaceGroup:Pbca,id:mp-607818} |
| RD_467294110547_000 | computation | Reference Data From Materials Project: {formula:Ba2Cu2O5,spaceGroup:Pna2_1,id:mp-772788} |
| RD_467307424588_000 | computation | Reference Data From Materials Project: {formula:Li3Sb(PO4)2,spaceGroup:P-3,id:mp-759099} |
| RD_467328623048_000 | computation | Reference Data From Materials Project: {formula:Er2Ni12P7,spaceGroup:P-6,id:mp-540772} |
| RD_467333890687_000 | computation | Reference Data From Materials Project: {formula:Sn(WO3)3,spaceGroup:P2_1/m,id:mp-761454} |
| RD_467343403707_000 | computation | Reference Data From Materials Project: {formula:SrH4O3,spaceGroup:Pmc2_1,id:mp-28420} |
| RD_467362602315_000 | computation | Reference Data From Materials Project: {formula:Li2FeSiO4,spaceGroup:P2_1/c,id:mp-762539} |
| RD_467386586705_000 | computation | Reference Data From Materials Project: {formula:Cr3Pt,spaceGroup:Pm-3n,id:mp-446} |
| RD_467391169611_000 | computation | Reference Data From Materials Project: {formula:HoMg2Cu9,spaceGroup:P6_3/mmc,id:mp-13226} |
| RD_467413793345_000 | computation | Reference Data From Materials Project: {formula:K9Sm3Si12(O16F)2,spaceGroup:P-1,id:mp-560235} |
| RD_467421250777_000 | computation | Reference Data From Materials Project: {formula:La2GeO5,spaceGroup:P2_1/c,id:mp-638261} |
| RD_467430768844_000 | computation | Reference Data From Materials Project: {formula:U4Tc7Ge6,spaceGroup:Im-3m,id:mp-541504} |
| RD_467458049801_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-775385} |
| RD_467463117729_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_467471323157_000 | computation | Reference Data From Materials Project: {formula:La3Al5O12,spaceGroup:Ia-3d,id:mp-780432} |
| RD_467474025662_000 | computation | Reference Data From Materials Project: {formula:Ga2(SO4)3,spaceGroup:R-3,id:mp-541451} |
| RD_467498119026_000 | computation | Reference Data From Materials Project: {formula:Y(MnSn)6,spaceGroup:P6/mmm,id:mp-22260} |
| RD_467499983997_000 | computation | Reference Data From Materials Project: {formula:NbAlFe2,spaceGroup:Fm-3m,id:mp-865280} |
| RD_467538214996_000 | computation | Reference Data From Materials Project: {formula:LiVCrP2(HO5)2,spaceGroup:P1,id:mp-765109} |
| RD_467550957897_000 | computation | Reference Data From Materials Project: {formula:Ga6SnTe10,spaceGroup:C2,id:mp-676609} |
| RD_467551143787_000 | computation | Reference Data From Materials Project: {formula:Gd4Mo7O27,spaceGroup:C2/c,id:mp-704325} |
| RD_467566680891_000 | computation | Reference Data From Materials Project: {formula:LaCN2F,spaceGroup:Cmcm,id:mp-556405} |
| RD_467608103402_000 | computation | Reference Data From Materials Project: {formula:NdAgSn,spaceGroup:P6_3mc,id:mp-4808} |
| RD_467614018074_000 | computation | Reference Data From Materials Project: {formula:CoAs,spaceGroup:P6_3/mmc,id:mp-15679} |
| RD_467649962557_000 | computation | Reference Data From Materials Project: {formula:Cs3AsO4,spaceGroup:Pcmn,id:mp-30119} |
| RD_467654583455_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Mn3(Fe2O9)2,spaceGroup:Pbam,id:mp-769444} |
| RD_467690553587_000 | computation | Reference Data From Materials Project: {formula:RbCl,spaceGroup:Fm-3m,id:mp-23295} |
| RD_467713427003_000 | computation | Reference Data From Materials Project: {formula:Cs2HgF4,spaceGroup:I4/mmm,id:mp-8963} |
| RD_467719400716_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556161} |
| RD_467725347576_000 | computation | Reference Data From Materials Project: {formula:LiGa3Te5,spaceGroup:R3,id:mp-33338} |
| RD_467728253004_000 | computation | Reference Data From Materials Project: {formula:Na3(NiO2)2,spaceGroup:Cmcm,id:mp-764056} |
| RD_467734643480_000 | computation | Reference Data From Materials Project: {formula:Er(CoSi)2,spaceGroup:I4/mmm,id:mp-3239} |
| RD_467740716008_000 | computation | Reference Data From Materials Project: {formula:Tb5Sb3,spaceGroup:P6_3/mcm,id:mp-16230} |
| RD_467760006601_000 | computation | Reference Data From Materials Project: {formula:Na2Cu4S3,spaceGroup:C2/m,id:mp-17625} |
| RD_467760766458_000 | computation | Reference Data From Materials Project: {formula:PtO2,spaceGroup:P6_3mc,id:mp-7868} |
| RD_467775608551_000 | computation | Reference Data From Materials Project: {formula:Ba2Mn2As2O,spaceGroup:C2/m,id:mp-561597} |
| RD_467781175100_000 | computation | Reference Data From Materials Project: {formula:Fe3PtN,spaceGroup:Pm-3m,id:mp-579496} |
| RD_467782862286_000 | computation | Reference Data From Materials Project: {formula:Zn2FeP2(H2O3)4,spaceGroup:P2_1/c,id:mp-743572} |
| RD_467792546562_000 | computation | Reference Data From Materials Project: {formula:Sc4NCl6,spaceGroup:Pmcb,id:mp-23414} |
| RD_467816997300_000 | computation | Reference Data From Materials Project: {formula:BeF2,spaceGroup:C2,id:mp-684652} |
| RD_467822707062_000 | computation | Reference Data From Materials Project: {formula:NiMoP8,spaceGroup:P-31c,id:mp-5673} |
| RD_467830515934_000 | computation | Reference Data From Materials Project: {formula:PmSnAu2,spaceGroup:Fm-3m,id:mp-862956} |
| RD_467855009388_000 | computation | Reference Data From Materials Project: {formula:ZrU4O10,spaceGroup:P1,id:mp-752870} |
| RD_467866291482_000 | computation | Reference Data From Materials Project: {formula:TaCr2,spaceGroup:Fd-3m,id:mp-2385} |
| RD_467882680791_000 | computation | Reference Data From Materials Project: {formula:EuTaO4,spaceGroup:P2/c,id:mp-5957} |
| RD_467884412820_000 | computation | Reference Data From Materials Project: {formula:Sr3La7Mn7(FeO10)3,spaceGroup:P1,id:mp-706341} |
| RD_467899657740_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_467937193097_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2O7,spaceGroup:P-1,id:mp-769775} |
| RD_467957262790_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:Cmmm,id:mp-603719} |
| RD_467960037562_000 | computation | Reference Data From Materials Project: {formula:LiGa2Ru,spaceGroup:Fm-3m,id:mp-20567} |
| RD_467963938358_000 | computation | Reference Data From Materials Project: {formula:Mo15Se19,spaceGroup:R-3c,id:mp-568488} |
| RD_467970579874_000 | computation | Reference Data From Materials Project: {formula:Sb6Pb6S17,spaceGroup:P22_12_1,id:mp-630376} |
| RD_467973062984_000 | computation | Reference Data From Materials Project: {formula:Ni3AgP3(HO6)2,spaceGroup:C2/c,id:mp-25781} |
| RD_468011901767_000 | computation | Reference Data From Materials Project: {formula:YbBaAl2Si2N5O2,spaceGroup:P1,id:mp-684785} |
| RD_468023855646_000 | computation | Reference Data From Materials Project: {formula:W,spaceGroup:Pm-3n,id:mp-11334} |
| RD_468069424904_000 | computation | Reference Data From Materials Project: {formula:K3Lu(PO4)2,spaceGroup:P-3,id:mp-18150} |
| RD_468100664715_000 | computation | Reference Data From Materials Project: {formula:NaLi5N2,spaceGroup:Pm,id:mp-569525} |
| RD_468109601262_000 | computation | Reference Data From Materials Project: {formula:V2Co3Te3O16,spaceGroup:Cm,id:mp-769910} |
| RD_468117440554_000 | computation | Reference Data From Materials Project: {formula:PRu5C16(O5F)3,spaceGroup:P2_1/c,id:mp-667366} |
| RD_468135257461_000 | computation | Reference Data From Materials Project: {formula:Eu2SeO2,spaceGroup:P-3m1,id:mp-754655} |
| RD_468141459904_000 | computation | Reference Data From Materials Project: {formula:Li6Mn3Cu(PO4)6,spaceGroup:P1,id:mp-761954} |
| RD_468156137531_000 | computation | Reference Data From Materials Project: {formula:NaCuO2,spaceGroup:R-3m,id:mp-578606} |
| RD_468157877256_000 | computation | Reference Data From Materials Project: {formula:BaSb3,spaceGroup:C2/m,id:mp-6950} |
| RD_468200072237_000 | computation | Reference Data From Materials Project: {formula:Li3MnFe3O8,spaceGroup:R-3m,id:mp-771462} |
| RD_468207547053_000 | computation | Reference Data From Materials Project: {formula:Li3CrPCO7,spaceGroup:P2_1/c,id:mp-767892} |
| RD_468207558830_000 | computation | Reference Data From Materials Project: {formula:Li2Cu2F5,spaceGroup:P-1,id:mp-752835} |
| RD_468214983615_000 | computation | Reference Data From Materials Project: {formula:Li6(NiO2)11,spaceGroup:P1,id:mp-762450} |
| RD_468220612944_000 | computation | Reference Data From Materials Project: {formula:NaVF3,spaceGroup:Pm-3m,id:mp-555391} |
| RD_468221799343_000 | computation | Reference Data From Materials Project: {formula:Li3VS4,spaceGroup:Pmn2_1,id:mp-755642} |
| RD_468228209147_000 | computation | Reference Data From Materials Project: {formula:Zn(HO)2,spaceGroup:P1,id:mp-625230} |
| RD_468257433307_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:Ia3,id:mp-778558} |
| RD_468259464941_000 | computation | Reference Data From Materials Project: {formula:Fe8SiO12,spaceGroup:P2_1/m,id:mp-763415} |
| RD_468318258604_000 | computation | Reference Data From Materials Project: {formula:SmAu,spaceGroup:Pm-3m,id:mp-11257} |
| RD_468330585062_000 | computation | OZn 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_468331866600_000 | computation | Reference Data From Materials Project: {formula:Ba4Na(BO3)3,spaceGroup:Ia-3d,id:mp-6575} |
| RD_468343066244_000 | computation | Reference Data From Materials Project: {formula:UH12S2O15,spaceGroup:C2/c,id:mp-758635} |
| RD_468351825507_000 | computation | Reference Data From Materials Project: {formula:AgC3N3O2,spaceGroup:P1,id:mp-667508} |
| RD_468358484599_000 | computation | Reference Data From Materials Project: {formula:Pb(NO3)2,spaceGroup:Pa3,id:mp-20820} |
| RD_468358495386_000 | computation | Reference Data From Materials Project: {formula:U2Ta6O19,spaceGroup:P6_3/mcm,id:mp-16002} |
| RD_468365315550_000 | computation | Reference Data From Materials Project: {formula:Li2Te2O5,spaceGroup:Pnaa,id:mp-555939} |
| RD_468404800366_000 | computation | Reference Data From Materials Project: {formula:BaPb2BrF5,spaceGroup:P4/nmm,id:mp-554116} |
| RD_468418543748_000 | computation | Reference Data From Materials Project: {formula:Nd2O3,spaceGroup:P-3m1,id:mp-2763} |
| RD_468424382954_000 | computation | Reference Data From Materials Project: {formula:Ti3Au,spaceGroup:Pm-3n,id:mp-1786} |
| RD_468424849037_000 | computation | Reference Data From Materials Project: {formula:Zr3Al,spaceGroup:Pm-3m,id:mp-1471} |
| RD_468426777164_000 | computation | Reference Data From Materials Project: {formula:Na3YH12(CO5)3,spaceGroup:P6_3,id:mp-601241} |
| RD_468430488901_000 | computation | Reference Data From Materials Project: {formula:Sr2La14Mg4(Ga4O15)3,spaceGroup:P1,id:mp-686724} |
| RD_468456937338_000 | computation | Reference Data From Materials Project: {formula:Y3InC,spaceGroup:Pm-3m,id:mp-19817} |
| RD_468467839973_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P2_13,id:mp-766734} |
| RD_468473975226_000 | computation | Reference Data From Materials Project: {formula:Ru3W,spaceGroup:P6_3/mmc,id:mp-862655} |
| RD_468493095646_000 | computation | Reference Data From Materials Project: {formula:YbSr2ReO6,spaceGroup:Fm-3m,id:mp-13941} |
| RD_468499556398_000 | computation | Reference Data From Materials Project: {formula:Ca(H8O5)2,spaceGroup:P1,id:mp-626308} |
| RD_468521920134_000 | computation | Reference Data From Materials Project: {formula:TiSi2,spaceGroup:Immm,id:mp-570991} |
| RD_468530017451_000 | computation | Reference Data From Materials Project: {formula:BH5CN2,spaceGroup:Pna2_1,id:mp-696210} |
| RD_468543185673_000 | computation | Reference Data From Materials Project: {formula:As4Pd5Pb,spaceGroup:Cc,id:mp-675510} |
| RD_468561824732_000 | computation | Reference Data From Materials Project: {formula:GdIn,spaceGroup:Pm-3m,id:mp-21005} |
| RD_468574986322_000 | computation | Reference Data From Materials Project: {formula:NpF4,spaceGroup:C2/c,id:mp-504787} |
| RD_468612206371_000 | computation | Reference Data From Materials Project: {formula:K9Bi5O13,spaceGroup:P2_1/c,id:mp-559498} |
| RD_468631812772_000 | computation | Reference Data From Materials Project: {formula:V3Pb5ClO12,spaceGroup:P6_3/m,id:mp-628782} |
| RD_468634001319_000 | computation | Reference Data From Materials Project: {formula:Ni5Sb(PO4)6,spaceGroup:R3,id:mp-761350} |
| RD_468684884443_000 | computation | Reference Data From Materials Project: {formula:YH7C4O11,spaceGroup:P4_2/n,id:mp-554793} |
| RD_468694911889_000 | computation | Reference Data From Materials Project: {formula:GaH19C8,spaceGroup:R-3c,id:mp-605088} |
| RD_468720770438_000 | computation | Reference Data From Materials Project: {formula:Li5Co7O12,spaceGroup:C2,id:mp-772003} |
| RD_468729309121_000 | computation | Reference Data From Materials Project: {formula:Li13Sn5,spaceGroup:P-3m1,id:mp-30769} |
| RD_468731942251_000 | computation | Reference Data From Materials Project: {formula:BaAu,spaceGroup:Pmcn,id:mp-570775} |
| RD_468766723030_000 | computation | Reference Data From Materials Project: {formula:Li2Cu(PO3)4,spaceGroup:P2_1/c,id:mp-849754} |
| RD_468774241542_000 | computation | Reference Data From Materials Project: {formula:KFe2(PO4)2,spaceGroup:P2_1/c,id:mp-565301} |
| RD_468780513525_000 | computation | Reference Data From Materials Project: {formula:F2,spaceGroup:Pm-3n,id:mp-21848} |
| RD_468799385300_000 | computation | Reference Data From Materials Project: {formula:Tl2S5,spaceGroup:P2_12_12_1,id:mp-30520} |
| RD_468819300468_000 | computation | Reference Data From Materials Project: {formula:Hg5(SbI3)2,spaceGroup:Pc2_1n,id:mp-28889} |
| RD_468820744008_000 | computation | Reference Data From Materials Project: {formula:SrLaTa2(NO)3,spaceGroup:P1,id:mp-694929} |
| RD_468838472971_000 | computation | Reference Data From Materials Project: {formula:ZnAsHPbO5,spaceGroup:P2_12_12_1,id:mp-510279} |
| RD_468839311107_000 | computation | Reference Data From Materials Project: {formula:Nd2Co14B,spaceGroup:P4_2/mnm,id:mp-4164} |
| RD_468839446002_000 | computation | Reference Data From Materials Project: {formula:Sm2Zr2O7,spaceGroup:Fd-3m,id:mp-4408} |
| RD_468869836229_000 | computation | Reference Data From Materials Project: {formula:H3I3N2,spaceGroup:P2_1/m,id:mp-27855} |
| RD_468880747205_000 | computation | Reference Data From Materials Project: {formula:Er2InAg,spaceGroup:Fm-3m,id:mp-866004} |
| RD_468884457217_000 | computation | Reference Data From Materials Project: {formula:K3NbHOF7,spaceGroup:C2/c,id:mp-696651} |
| RD_468889790415_000 | computation | Reference Data From Materials Project: {formula:Sr5Ta4O15,spaceGroup:P-3c1,id:mp-769582} |
| RD_468891365845_000 | computation | Reference Data From Materials Project: {formula:HoInO3,spaceGroup:Pbnm,id:mp-776984} |
| RD_468894625555_000 | computation | Reference Data From Materials Project: {formula:TiSO5,spaceGroup:Pm2_1b,id:mp-559283} |
| RD_468921606952_000 | computation | Reference Data From Materials Project: {formula:Li4MnCr(WO6)2,spaceGroup:P1,id:mp-761370} |
| RD_468922633678_000 | computation | FeO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_468927620621_000 | computation | Reference Data From Materials Project: {formula:BaNa4O3,spaceGroup:Cc,id:mp-756090} |
| RD_468936376529_000 | computation | Reference Data From Materials Project: {formula:HfAlNi2,spaceGroup:Fm-3m,id:mp-5748} |
| RD_468964459986_000 | computation | Reference Data From Materials Project: {formula:V(PO3)4,spaceGroup:P2_1/c,id:mp-32520} |
| RD_468990335798_000 | computation | Reference Data From Materials Project: {formula:Nd2Co17,spaceGroup:R-3m,id:mp-356} |
| RD_468994805617_000 | computation | Reference Data From Materials Project: {formula:K2LuPCO7,spaceGroup:P2_1/m,id:mp-772832} |
| RD_469004209472_000 | computation | Reference Data From Materials Project: {formula:Er2O3,spaceGroup:Ia3,id:mp-679} |
| RD_469010276334_000 | computation | Reference Data From Materials Project: {formula:CoPO4,spaceGroup:P2_1/c,id:mp-771533} |
| RD_469012867265_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Zr, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-8635) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_469055521804_000 | computation | Reference Data From Materials Project: {formula:CuSe2Br,spaceGroup:P2_1/c,id:mp-29567} |
| RD_469058337137_000 | computation | Reference Data From Materials Project: {formula:Li4Co3Ni3(PO4)6,spaceGroup:P1,id:mp-769430} |
| RD_469065728180_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)5,spaceGroup:Pc,id:mp-705004} |
| RD_469066170608_000 | computation | Reference Data From Materials Project: {formula:Ta,spaceGroup:Im-3m,id:mp-50} |
| RD_469082545859_000 | computation | Reference Data From Materials Project: {formula:Li6MgBr8,spaceGroup:Fm-3m,id:mp-29008} |
| RD_469106782051_000 | computation | Reference Data From Materials Project: {formula:Ta3In2Cl9,spaceGroup:C2/m,id:mp-662572} |
| RD_469117993472_000 | computation | Reference Data From Materials Project: {formula:Hf(MnSn)6,spaceGroup:P6/mmm,id:mp-753669} |
| RD_469128163214_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556448} |
| RD_469159728383_000 | computation | Reference Data From Materials Project: {formula:NaCoP3(H4O5)2,spaceGroup:Pbca,id:mp-743529} |
| RD_469172448522_000 | computation | Reference Data From Materials Project: {formula:TePO5,spaceGroup:Pnma,id:mp-776406} |
| RD_469177144331_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_648997706662_000 and ClusterEnergyAndForces_5atom_Si__TE_648997706662_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_469189772519_000 | computation | Reference Data From Materials Project: {formula:Cs2V5O13,spaceGroup:I4mm,id:mp-617180} |
| RD_469203345015_000 | computation | Reference Data From Materials Project: {formula:Ba2V3BiO11,spaceGroup:P2_1/c,id:mp-565650} |
| RD_469209772118_000 | computation | Reference Data From Materials Project: {formula:Li4Cu4Cl10O,spaceGroup:C2/c,id:mp-769256} |
| RD_469216774674_000 | computation | Reference Data From Materials Project: {formula:Mo3O8,spaceGroup:R-3m,id:mp-25580} |
| RD_469218540147_000 | computation | Reference Data From Materials Project: {formula:Th2Zn17,spaceGroup:R-3m,id:mp-540743} |
| RD_469237562017_000 | computation | Reference Data From Materials Project: {formula:Pm2SiPd,spaceGroup:Fm-3m,id:mp-865468} |
| RD_469317968652_000 | computation | Reference Data From Materials Project: {formula:Nd4O3F7,spaceGroup:P2,id:mp-753772} |
| RD_469329943702_000 | computation | Reference Data From Materials Project: {formula:Os,spaceGroup:P6_3/mmc,id:mp-49} |
| RD_469339555869_000 | computation | Reference Data From Materials Project: {formula:Hf2CuSb3,spaceGroup:P-4m2,id:mp-19928} |
| RD_469360766193_000 | computation | Reference Data From Materials Project: {formula:Ni3Sn,spaceGroup:P6_3/mmc,id:mp-20112} |
| RD_469363941364_000 | computation | Reference Data From Materials Project: {formula:TiFe(PO4)2,spaceGroup:P2_1/m,id:mp-775018} |
| RD_469367431151_000 | computation | Reference Data From Materials Project: {formula:Al(PO3)3,spaceGroup:P-3c1,id:mp-559996} |
| RD_469384190681_000 | computation | Reference Data From Materials Project: {formula:CaAlH5,spaceGroup:P2_1/c,id:mp-601881} |
| RD_469390048147_000 | computation | Reference Data From Materials Project: {formula:Na2Fe(Si2O5)3,spaceGroup:Cmce,id:mp-851041} |
| RD_469390350776_000 | computation | Reference Data From Materials Project: {formula:YbScO2,spaceGroup:P6_3/mmc,id:mp-769119} |
| RD_469414589243_000 | computation | Reference Data From Materials Project: {formula:Y8Co5,spaceGroup:P2_1/c,id:mp-573425} |
| RD_469424030192_000 | computation | Reference Data From Materials Project: {formula:K2RuCl6,spaceGroup:Fm-3m,id:mp-23471} |
| RD_469428632815_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-766673} |
| RD_469461777141_000 | computation | Reference Data From Materials Project: {formula:VCr2O6,spaceGroup:Pnca,id:mp-772259} |
| RD_469473050406_000 | computation | Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:Ccme,id:mp-781696} |
| RD_469478509182_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:C2/c,id:mp-780834} |
| RD_469519010632_000 | computation | Reference Data From Materials Project: {formula:C6S3(N3Cl)2,spaceGroup:P2_1/c,id:mp-722472} |
| RD_469527724742_000 | computation | Reference Data From Materials Project: {formula:B6H10C2SBr,spaceGroup:P2_12_12_1,id:mp-849797} |
| RD_469555561706_000 | computation | Reference Data From Materials Project: {formula:CuSe,spaceGroup:P6_3/mmc,id:mp-488} |
| RD_469594228943_000 | computation | Reference Data From Materials Project: {formula:NaGdH2S2O9,spaceGroup:P3_221,id:mp-559407} |
| RD_469597225625_000 | computation | Reference Data From Materials Project: {formula:ErSeI,spaceGroup:Pmmn,id:mp-28458} |
| RD_469621252788_000 | computation | Reference Data From Materials Project: {formula:LiV2(CO3)4,spaceGroup:Pc,id:mp-762429} |
| RD_469641762267_000 | computation | Reference Data From Materials Project: {formula:KMo5O13,spaceGroup:Ccmm,id:mp-542113} |
| RD_469651643245_000 | computation | Reference Data From Materials Project: {formula:Sc(SiCu)2,spaceGroup:I4/mmm,id:mp-6969} |
| RD_469655797899_000 | computation | NbNi in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_469670745331_000 | computation | Reference Data From Materials Project: {formula:V3Sb,spaceGroup:Pm-3n,id:mp-1555} |
| RD_469688289576_000 | computation | Reference Data From Materials Project: {formula:V4(OF3)3,spaceGroup:P1,id:mp-765695} |
| RD_469721127096_000 | computation | CO in AFLOW crystal prototype AB2_cP12_205_a_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_469724801537_000 | computation | Reference Data From Materials Project: {formula:H2Pb4SO8,spaceGroup:P-1,id:mp-697676} |
| RD_469745074755_000 | computation | Reference Data From Materials Project: {formula:BaYF5,spaceGroup:P2_1,id:mp-777233} |
| RD_469752122129_000 | computation | Reference Data From Materials Project: {formula:PmAlAg2,spaceGroup:Fm-3m,id:mp-862837} |
| RD_469763531349_000 | computation | Reference Data From Materials Project: {formula:BaRh2,spaceGroup:Fd-3m,id:mp-568430} |
| RD_469767446533_000 | computation | Reference Data From Materials Project: {formula:KNaH6PtC4N4O3,spaceGroup:Cc,id:mp-696179} |
| RD_469770728510_000 | computation | Reference Data From Materials Project: {formula:K6U2Mo4O21,spaceGroup:P-1,id:mp-704736} |
| RD_469776453687_000 | computation | Reference Data From Materials Project: {formula:NaZr2FeF11,spaceGroup:C2/m,id:mp-556134} |
| RD_469779097921_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2CoO6,spaceGroup:C2/m,id:mp-769994} |
| RD_469781932763_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_469785143529_000 | computation | Reference Data From Materials Project: {formula:Ba4Ta2O9,spaceGroup:P2_1/c,id:mp-769344} |
| RD_469788399440_000 | computation | Reference Data From Materials Project: {formula:TbCl3,spaceGroup:P6_3/m,id:mp-568170} |
| RD_469790870408_000 | computation | Reference Data From Materials Project: {formula:H6PtN2ClO5,spaceGroup:P2_12_12_1,id:mp-706295} |
| RD_469793207176_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:Imcm,id:mp-767033} |
| RD_469800683245_000 | computation | AuCd 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_469806469028_000 | computation | Reference Data From Materials Project: {formula:ScGaCu2,spaceGroup:Fm-3m,id:mp-11360} |
| RD_469810472594_000 | computation | Reference Data From Materials Project: {formula:UGe3,spaceGroup:Pm-3m,id:mp-2607} |
| RD_469817414224_000 | computation | Reference Data From Materials Project: {formula:LiMo2AsO9,spaceGroup:Pmmn,id:mp-567052} |
| RD_469823494815_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe3(NiO8)2,spaceGroup:Cm,id:mp-769561} |
| RD_469845682207_000 | computation | Reference Data From Materials Project: {formula:RbV3(SeO6)2,spaceGroup:P6_3,id:mp-25135} |
| RD_469857287742_000 | computation | Reference Data From Materials Project: {formula:ErCdPd2,spaceGroup:Fm-3m,id:mp-863738} |
| RD_469898715015_000 | computation | Reference Data From Materials Project: {formula:SrTe5O11,spaceGroup:P2/m,id:mp-676528} |
| RD_469937072155_000 | computation | Reference Data From Materials Project: {formula:Na3Sb5O14,spaceGroup:Pbam,id:mp-779294} |
| RD_469955069573_000 | computation | Reference Data From Materials Project: {formula:Yb2S3,spaceGroup:P2_1/m,id:mp-16789} |
| RD_469979729579_000 | computation | Reference Data From Materials Project: {formula:Rb2Ge2O5,spaceGroup:C2/c,id:mp-772864} |
| RD_469987790754_000 | computation | Reference Data From Materials Project: {formula:AgB(CN)4,spaceGroup:P-43m,id:mp-10413} |
| RD_469995306529_000 | computation | Reference Data From Materials Project: {formula:FeTc2Cl,spaceGroup:Fm-3m,id:mp-631425} |
| RD_470002710847_000 | computation | Reference Data From Materials Project: {formula:Li2Mg3Ti6O16,spaceGroup:P2_1,id:mp-772783} |
| RD_470017850821_000 | computation | Reference Data From Materials Project: {formula:LaTe2Se,spaceGroup:Ccmm,id:mp-4034} |
| RD_470035756390_000 | computation | Reference Data From Materials Project: {formula:BaCa2(PN2)6,spaceGroup:Pa3,id:mp-6404} |
| RD_470038096984_000 | computation | Reference Data From Materials Project: {formula:Yb5Na7Li4C12O37,spaceGroup:Cm,id:mp-720657} |
| RD_470055182074_000 | computation | Reference Data From Materials Project: {formula:KMnF4,spaceGroup:P2_1/c,id:mp-558116} |
| RD_470065554910_000 | computation | AlNb in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_470097131184_000 | computation | Reference Data From Materials Project: {formula:Sb3Rh,spaceGroup:Im3,id:mp-2395} |
| RD_470099268353_000 | computation | Reference Data From Materials Project: {formula:Li8MnCo7(PO4)12,spaceGroup:P1,id:mp-763859} |
| RD_470099540147_000 | computation | Reference Data From Materials Project: {formula:Sc2TlC,spaceGroup:P6_3/mmc,id:mp-13071} |
| RD_470119398563_000 | computation | Reference Data From Materials Project: {formula:ZrCdCu2,spaceGroup:Fm-3m,id:mp-11293} |
| RD_470148317248_000 | computation | Reference Data From Materials Project: {formula:Mg3P2,spaceGroup:Ia3,id:mp-2514} |
| RD_470155556449_000 | computation | V 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_470178758942_000 | computation | Reference Data From Materials Project: {formula:Eu(GaSb)2,spaceGroup:Pmcn,id:mp-945228} |
| RD_470197558412_000 | computation | Reference Data From Materials Project: {formula:Tm2C(NO)2,spaceGroup:P-3m1,id:mp-13039} |
| RD_470258890062_000 | computation | Reference Data From Materials Project: {formula:Ca(La2Se3)4,spaceGroup:Cc,id:mp-674712} |
| RD_470282179007_000 | computation | Reference Data From Materials Project: {formula:CeSnPt,spaceGroup:P-62m,id:mp-22763} |
| RD_470313083767_000 | computation | Reference Data From Materials Project: {formula:YbNa5H4(C2O7)2,spaceGroup:P-42_1c,id:mp-697925} |
| RD_470318282352_000 | computation | Reference Data From Materials Project: {formula:U2Ti,spaceGroup:P6/mmm,id:mp-1709} |
| RD_470332907738_000 | computation | Reference Data From Materials Project: {formula:TlHg3,spaceGroup:Pm-3m,id:mp-11474} |
| RD_470333696943_000 | computation | Bi in AFLOW crystal prototype A_cP1_221_a (alpha-Po). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_470337559941_000 | computation | Reference Data From Materials Project: {formula:VSO5,spaceGroup:Pmcn,id:mp-25625} |
| RD_470355323905_000 | computation | Reference Data From Materials Project: {formula:Sb3O2F5,spaceGroup:P2/c,id:mp-541240} |
| RD_470364117590_000 | computation | Reference Data From Materials Project: {formula:Li2VFeP2(HO5)2,spaceGroup:P-1,id:mp-765063} |
| RD_470375939866_000 | computation | Reference Data From Materials Project: {formula:Li2VCrO4,spaceGroup:P-1,id:mp-769617} |
| RD_470402900770_000 | computation | Reference Data From Materials Project: {formula:Li3TlPCO7,spaceGroup:P2_1,id:mp-771334} |
| RD_470407960082_000 | computation | Reference Data From Materials Project: {formula:V2Zn2O7,spaceGroup:C2/m,id:mp-18807} |
| RD_470413718713_000 | computation | Reference Data From Materials Project: {formula:Li2VCoO4,spaceGroup:Imma,id:mp-773359} |
| RD_470419996334_000 | computation | Reference Data From Materials Project: {formula:Li2V3O6,spaceGroup:C2/m,id:mp-762271} |
| RD_470447543333_000 | computation | Reference Data From Materials Project: {formula:BaSb2,spaceGroup:P2_1/m,id:mp-624668} |
| RD_470449571640_000 | computation | Reference Data From Materials Project: {formula:Pm2MgSn,spaceGroup:Fm-3m,id:mp-863703} |
| RD_470476732735_000 | computation | Reference Data From Materials Project: {formula:SbNO,spaceGroup:C2/m,id:mp-758558} |
| RD_470501331447_000 | computation | OV in AFLOW crystal prototype A2B_mP12_14_2e_e (O2V binary oxide (R. Friedrich), ICSD #647610). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_470519122415_000 | computation | Reference Data From Materials Project: {formula:AlH10SO9F,spaceGroup:Pcab,id:mp-730446} |
| RD_470523925520_000 | computation | Reference Data From Materials Project: {formula:MoS2,spaceGroup:P6_3/mmc,id:mp-2815} |
| RD_470536632269_000 | computation | Reference Data From Materials Project: {formula:PaTiTc2,spaceGroup:Fm-3m,id:mp-862831} |
| RD_470547720797_000 | computation | Reference Data From Materials Project: {formula:K2LuZr(PO4)3,spaceGroup:P2_13,id:mp-677250} |
| RD_470568683053_000 | computation | Reference Data From Materials Project: {formula:PaInCu2,spaceGroup:Fm-3m,id:mp-862823} |
| RD_470569058739_000 | computation | Reference Data From Materials Project: {formula:Dy2CuOs,spaceGroup:Fm-3m,id:mp-864959} |
| RD_470570656125_000 | computation | Reference Data From Materials Project: {formula:Cr4OF11,spaceGroup:P1,id:mp-849558} |
| RD_470574480256_000 | computation | Reference Data From Materials Project: {formula:CaGa4O7,spaceGroup:C2/c,id:mp-17914} |
| RD_470614745504_000 | computation | Reference Data From Materials Project: {formula:Li6Fe(SiO4)2,spaceGroup:P-1,id:mp-768001} |
| RD_470617967739_000 | computation | Reference Data From Materials Project: {formula:NaMnAsO4,spaceGroup:Pcmn,id:mp-19604} |
| RD_470645453756_000 | computation | Reference Data From Materials Project: {formula:Ce(Mo3S4)2,spaceGroup:R-3,id:mp-676489} |
| RD_470669554275_000 | computation | CaO in AFLOW crystal prototype AB_hP4_194_c_d (metal-nitride; Al1N1, ICSD #163950). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_470679482742_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(PO3)4,spaceGroup:P2_1/c,id:mp-761497} |
| RD_470687387518_000 | computation | Reference Data From Materials Project: {formula:BaCa(CO3)2,spaceGroup:P2_1/m,id:mp-6568} |
| RD_470698668173_000 | computation | BN in AFLOW crystal prototype AB_hP4_194_b_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_470709130350_000 | computation | Reference Data From Materials Project: {formula:Mg44Rh7,spaceGroup:F-43m,id:mp-570153} |
| RD_470717115298_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4_12_12,id:mp-604717} |
| RD_470718421309_000 | computation | Reference Data From Materials Project: {formula:TlBiS2,spaceGroup:R-3m,id:mp-554310} |
| RD_470726837907_000 | computation | Reference Data From Materials Project: {formula:Rb3DyO3,spaceGroup:C2/m,id:mp-756868} |
| RD_470737355892_000 | computation | Reference Data From Materials Project: {formula:TaCu3S4,spaceGroup:P-43m,id:mp-10748} |
| RD_470749130086_000 | computation | Reference Data From Materials Project: {formula:Zn6Sb5,spaceGroup:R-3c,id:mp-672684} |
| RD_470749360505_000 | computation | Reference Data From Materials Project: {formula:Be3Cd4Si3SeO12,spaceGroup:P-43n,id:mp-16793} |
| RD_470754153095_000 | computation | Reference Data From Materials Project: {formula:NdAgPb,spaceGroup:P6_3mc,id:mp-20880} |
| RD_470755215322_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-849990} |
| RD_470759730295_000 | computation | Reference Data From Materials Project: {formula:RbLa(WO4)2,spaceGroup:C2/m,id:mp-19680} |
| RD_470761261654_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_470773042471_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:C2/m,id:mp-779182} |
| RD_470797794764_000 | computation | Reference Data From Materials Project: {formula:HfPaTc2,spaceGroup:Fm-3m,id:mp-864926} |
| RD_470814677713_000 | computation | Reference Data From Materials Project: {formula:CeSF,spaceGroup:P4/nmm,id:mp-4973} |
| RD_470820192118_000 | computation | Reference Data From Materials Project: {formula:BaGe2B,spaceGroup:F-43m,id:mp-631556} |
| RD_470849647381_000 | computation | Reference Data From Materials Project: {formula:Tm2C(NO)2,spaceGroup:P-3m1,id:mp-13039} |
| RD_470852396566_000 | computation | Reference Data From Materials Project: {formula:CaLaMn2O6,spaceGroup:Pnmn,id:mp-25765} |
| RD_470857044913_000 | computation | Reference Data From Materials Project: {formula:AlAu4,spaceGroup:P2_13,id:mp-1490} |
| RD_470860667137_000 | computation | Sm in AFLOW crystal prototype A_oC8_63_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_470892502745_000 | computation | Reference Data From Materials Project: {formula:Li4Co3NiO8,spaceGroup:R-3m,id:mp-868138} |
| RD_470904479822_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:C2/m,id:mp-755314} |
| RD_470907320590_000 | computation | Reference Data From Materials Project: {formula:TiB,spaceGroup:F-43m,id:mp-10143} |
| RD_470925366235_000 | computation | Reference Data From Materials Project: {formula:PaTe3,spaceGroup:P6_3/mmc,id:mp-862866} |
| RD_470930131752_000 | computation | Reference Data From Materials Project: {formula:SmPbAu2,spaceGroup:Fm-3m,id:mp-867985} |
| RD_470943153944_000 | computation | Reference Data From Materials Project: {formula:Na(FeSb3)4,spaceGroup:Im3,id:mp-19844} |
| RD_470954440697_000 | computation | Reference Data From Materials Project: {formula:BaHg2,spaceGroup:P6/mmm,id:mp-11267} |
| RD_470968270836_000 | computation | Reference Data From Materials Project: {formula:KLiZnP2O7,spaceGroup:Pb2_1m,id:mp-554164} |
| RD_471010317153_000 | computation | Reference Data From Materials Project: {formula:Cs2SnCl6,spaceGroup:Fm-3m,id:mp-608555} |
| RD_471010755224_000 | computation | Reference Data From Materials Project: {formula:Tm2(WO4)3,spaceGroup:C2/c,id:mp-772346} |
| RD_471019566790_000 | computation | Reference Data From Materials Project: {formula:ZrAl5Ni2,spaceGroup:I4/mmm,id:mp-30183} |
| RD_471073518006_000 | computation | Reference Data From Materials Project: {formula:KRb2CoF6,spaceGroup:Fm-3m,id:mp-560385} |
| RD_471079200418_000 | computation | Reference Data From Materials Project: {formula:La2O3,spaceGroup:P-62m,id:mp-553347} |
| RD_471091500548_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Zr, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-131) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_471110149077_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_471113159115_000 | computation | Reference Data From Materials Project: {formula:Gd2CuO4,spaceGroup:I4/mmm,id:mp-4860} |
| RD_471113351187_000 | computation | Reference Data From Materials Project: {formula:Na7Zr4Si5PO24,spaceGroup:P1,id:mp-677042} |
| RD_471113602098_000 | computation | Reference Data From Materials Project: {formula:Co9S8,spaceGroup:Fm-3m,id:mp-1513} |
| RD_471118266222_000 | computation | Reference Data From Materials Project: {formula:CoTeO4,spaceGroup:Imma,id:mp-771855} |
| RD_471119501403_000 | computation | Reference Data From Materials Project: {formula:NaV3O8,spaceGroup:P2_1/m,id:mp-764206} |
| RD_471137361971_000 | computation | Reference Data From Materials Project: {formula:SNClO,spaceGroup:Pnam,id:mp-558844} |
| RD_471140206025_000 | computation | Reference Data From Materials Project: {formula:Li3SiCuCO7,spaceGroup:P2_1/m,id:mp-772051} |
| RD_471143119782_000 | computation | Reference Data From Materials Project: {formula:TlBr,spaceGroup:Fm-3m,id:mp-568560} |
| RD_471146273152_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Fe(BO3)8,spaceGroup:P1,id:mp-779854} |
| RD_471178065857_000 | computation | Reference Data From Materials Project: {formula:RbLaSi(CN2)4,spaceGroup:I-4,id:mp-568228} |
| RD_471184329953_000 | computation | Reference Data From Materials Project: {formula:Li5Br2N,spaceGroup:Immm,id:mp-29025} |
| RD_471193927127_000 | computation | Reference Data From Materials Project: {formula:ThMn2,spaceGroup:P6_3/mmc,id:mp-12748} |
| RD_471200043693_000 | computation | Reference Data From Materials Project: {formula:Ga7Te10,spaceGroup:R32,id:mp-18388} |
| RD_471210346819_000 | computation | CO in AFLOW crystal prototype AB2_tP6_136_a_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_471212560121_000 | computation | Pd 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_471215935234_000 | computation | Reference Data From Materials Project: {formula:YCo3B2,spaceGroup:P6/mmm,id:mp-5019} |
| RD_471263827268_000 | computation | Reference Data From Materials Project: {formula:BaNpPH2O7,spaceGroup:P2_1/c,id:mp-510571} |
| RD_471270471454_000 | computation | Reference Data From Materials Project: {formula:NdTi3Fe(CuO4)3,spaceGroup:R-3,id:mp-39888} |
| RD_471284893601_000 | computation | Reference Data From Materials Project: {formula:Eu2KCuS6,spaceGroup:Fddd,id:mp-680171} |
| RD_471301031040_000 | computation | Reference Data From Materials Project: {formula:LiZn6Fe17O32,spaceGroup:Cm,id:mp-771348} |
| RD_471304840790_000 | computation | Reference Data From Materials Project: {formula:PtN,spaceGroup:Fm-3m,id:mp-13175} |
| RD_471309040366_000 | computation | Reference Data From Materials Project: {formula:H10SeO8,spaceGroup:Pnma,id:mp-774848} |
| RD_471320442294_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P-1,id:mp-780111} |
| RD_471328804955_000 | computation | Reference Data From Materials Project: {formula:K2SnH2OF6,spaceGroup:C2/c,id:mp-41634} |
| RD_471337649548_000 | computation | Reference Data From Materials Project: {formula:Li4Nb2Cr3Cu3O16,spaceGroup:Cm,id:mp-775290} |
| RD_471338800873_000 | computation | Reference Data From Materials Project: {formula:Nd,spaceGroup:Fm-3m,id:mp-159} |
| RD_471354889379_000 | computation | Reference Data From Materials Project: {formula:Li2RhF6,spaceGroup:P4_2/mnm,id:mp-7661} |
| RD_471379740668_000 | computation | Reference Data From Materials Project: {formula:TbCsCdSe3,spaceGroup:Cmcm,id:mp-11121} |
| RD_471387013884_000 | computation | Reference Data From Materials Project: {formula:K17In41,spaceGroup:Fd-3m,id:mp-640781} |
| RD_471387734399_000 | computation | Reference Data From Materials Project: {formula:Nb6Fe16Si7,spaceGroup:Fm-3m,id:mp-542995} |
| RD_471397477269_000 | computation | Reference Data From Materials Project: {formula:Be2V,spaceGroup:P6_3/mmc,id:mp-11281} |
| RD_471415922659_000 | computation | Reference Data From Materials Project: {formula:Pm2SnPd,spaceGroup:Fm-3m,id:mp-864628} |
| RD_471416251975_000 | computation | NiTi in AFLOW crystal prototype AB_mP4_11_e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_471427975950_000 | computation | Li in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_471434489632_000 | computation | Reference Data From Materials Project: {formula:YHO2,spaceGroup:Pbnm,id:mp-756402} |
| RD_471449216409_000 | computation | Reference Data From Materials Project: {formula:Cs2Pd(IBr2)2,spaceGroup:C2/m,id:mp-23099} |
| RD_471454728903_000 | computation | Reference Data From Materials Project: {formula:Re2PbO6,spaceGroup:R-3m,id:mp-558655} |
| RD_471465494738_000 | computation | Reference Data From Materials Project: {formula:Pa3Si,spaceGroup:Pm-3m,id:mp-862861} |
| RD_471470864481_000 | computation | Reference Data From Materials Project: {formula:Li10Co3Ni7O20,spaceGroup:P-1,id:mp-769555} |
| RD_471481754042_000 | computation | Reference Data From Materials Project: {formula:PrGaO3,spaceGroup:Pbnm,id:mp-4535} |
| RD_471486782107_000 | computation | Reference Data From Materials Project: {formula:CrO3,spaceGroup:C2/c,id:mp-772550} |
| RD_471501124590_000 | computation | Reference Data From Materials Project: {formula:YbBO3,spaceGroup:R-3c,id:mp-5364} |
| RD_471527910470_000 | computation | Reference Data From Materials Project: {formula:Mg2SiO4,spaceGroup:Pcmn,id:mp-2895} |
| RD_471566009025_000 | computation | Reference Data From Materials Project: {formula:Rb2Zn3O4,spaceGroup:C2/c,id:mp-29606} |
| RD_471602346189_000 | computation | Reference Data From Materials Project: {formula:LiAg2F4,spaceGroup:Fd-3m,id:mp-753385} |
| RD_471632012884_000 | computation | Reference Data From Materials Project: {formula:LiMn2F9,spaceGroup:P-1,id:mp-763141} |
| RD_471654502060_000 | computation | Reference Data From Materials Project: {formula:LuSnAu,spaceGroup:F-43m,id:mp-5177} |
| RD_471675110658_000 | computation | Reference Data From Materials Project: {formula:La2PBr2,spaceGroup:P-3m1,id:mp-570988} |
| RD_471699897946_000 | computation | Reference Data From Materials Project: {formula:Ba2YSbO6,spaceGroup:Fm-3m,id:mp-6492} |
| RD_471711365573_000 | computation | Reference Data From Materials Project: {formula:Tb3Ga5O12,spaceGroup:Ia-3d,id:mp-5965} |
| RD_471715624866_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_471732266787_000 | computation | Reference Data From Materials Project: {formula:RbNa2NiO2,spaceGroup:I4/mmm,id:mp-611712} |
| RD_471740376390_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)2,spaceGroup:P1,id:mp-767108} |
| RD_471788263593_000 | computation | BH in AFLOW crystal prototype AB3_aP16_2_2i_6i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_471795777640_000 | computation | Reference Data From Materials Project: {formula:NiHg,spaceGroup:Pm-3m,id:mp-1008} |
| RD_471814962158_000 | computation | Reference Data From Materials Project: {formula:VPH5O7,spaceGroup:P2_1/c,id:mp-767925} |
| RD_471825781648_000 | computation | InP 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_471843261465_000 | computation | Reference Data From Materials Project: {formula:TmBiO3,spaceGroup:R3c,id:mp-754323} |
| RD_471853489776_000 | computation | Reference Data From Materials Project: {formula:UIn3,spaceGroup:Pm-3m,id:mp-20941} |
| RD_471861120866_000 | computation | Reference Data From Materials Project: {formula:AlAs(H2O3)2,spaceGroup:Pbca,id:mp-542678} |
| RD_471864436318_000 | computation | Reference Data From Materials Project: {formula:InPd,spaceGroup:Pm-3m,id:mp-21215} |