An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
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| Reference Data | Data Method | Description |
|---|---|---|
| RD_284892655034_000 | computation | Reference Data From Materials Project: {formula:CdSnAs2,spaceGroup:Cm,id:mp-676728} |
| RD_284893366956_000 | computation | Reference Data From Materials Project: {formula:TiC,spaceGroup:Fm-3m,id:mp-631} |
| RD_284895934787_000 | computation | Reference Data From Materials Project: {formula:Ba(BO2)2,spaceGroup:R3c,id:mp-5730} |
| RD_284897760708_000 | computation | Reference Data From Materials Project: {formula:Mn4Si4O13,spaceGroup:P-1,id:mp-767874} |
| RD_284899773430_000 | computation | Reference Data From Materials Project: {formula:SrO,spaceGroup:Fm-3m,id:mp-2472} |
| RD_284926185961_000 | computation | Reference Data From Materials Project: {formula:Fe2O3,spaceGroup:R-3c,id:mp-24972} |
| RD_284926655343_000 | computation | Reference Data From Materials Project: {formula:CdAu3,spaceGroup:P6_3/mmc,id:mp-865144} |
| RD_284947002839_000 | computation | Reference Data From Materials Project: {formula:Ti2MoIr,spaceGroup:Fm-3m,id:mp-865807} |
| RD_284955865306_000 | computation | Reference Data From Materials Project: {formula:SbRh2,spaceGroup:Pmnb,id:mp-21359} |
| RD_284957331779_000 | computation | Reference Data From Materials Project: {formula:BaSO3,spaceGroup:P2_1/m,id:mp-768307} |
| RD_284963310406_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:P3_121,id:mp-777020} |
| RD_284994382966_000 | computation | Reference Data From Materials Project: {formula:Zn4B6O13,spaceGroup:I-43m,id:mp-4812} |
| RD_285003330912_000 | computation | Reference Data From Materials Project: {formula:NaB9Se8,spaceGroup:P-3,id:mp-640950} |
| RD_285018580299_000 | computation | Reference Data From Materials Project: {formula:RbZnH2Se2BrO6,spaceGroup:P2/c,id:mp-867132} |
| RD_285032447894_000 | computation | Reference Data From Materials Project: {formula:Dy2SiO5,spaceGroup:Pnam,id:mp-768411} |
| RD_285034482332_000 | computation | Reference Data From Materials Project: {formula:BH10C2N5O3,spaceGroup:P2_12_12_1,id:mp-734069} |
| RD_285036540693_000 | computation | Reference Data From Materials Project: {formula:CdCoO3,spaceGroup:R-3,id:mp-770662} |
| RD_285039416882_000 | computation | Reference Data From Materials Project: {formula:GeS2,spaceGroup:I4_1/acd,id:mp-622213} |
| RD_285057104413_000 | computation | Reference Data From Materials Project: {formula:Li2(NiO2)3,spaceGroup:Cc,id:mp-762902} |
| RD_285076912759_000 | computation | Reference Data From Materials Project: {formula:TlInS2,spaceGroup:C2/c,id:mp-865274} |
| RD_285077621355_000 | computation | Reference Data From Materials Project: {formula:CsLiMoO4,spaceGroup:F-43m,id:mp-561689} |
| RD_285078190133_000 | computation | Reference Data From Materials Project: {formula:Li5SiAs3,spaceGroup:C2/c,id:mp-38407} |
| RD_285090430907_000 | computation | Reference Data From Materials Project: {formula:Ba2NdNbO6,spaceGroup:C2/m,id:mp-6167} |
| RD_285107278228_000 | computation | BrRb 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_285115977026_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_285134075562_000 | computation | Reference Data From Materials Project: {formula:Fe10O11F9,spaceGroup:Pm,id:mp-777861} |
| RD_285141316338_000 | computation | Reference Data From Materials Project: {formula:AgF3,spaceGroup:P6_122,id:mp-18536} |
| RD_285150124411_000 | computation | Reference Data From Materials Project: {formula:Li4MnFe3(BO3)4,spaceGroup:P1,id:mp-773551} |
| RD_285152232887_000 | computation | Reference Data From Materials Project: {formula:BaLa2O4,spaceGroup:Fd-3m,id:mp-755558} |
| RD_285160350882_000 | computation | Reference Data From Materials Project: {formula:DyIn,spaceGroup:Pm-3m,id:mp-257} |
| RD_285165407719_000 | computation | MgZn in AFLOW crystal prototype AB5_mC48_12_2i_ac5i2j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_285170916123_000 | computation | Reference Data From Materials Project: {formula:VGeO4,spaceGroup:Pcnb,id:mp-769790} |
| RD_285181199443_000 | computation | Reference Data From Materials Project: {formula:SmAgPb,spaceGroup:P6_3mc,id:mp-570855} |
| RD_285186300410_000 | computation | Reference Data From Materials Project: {formula:Cs2PtBr6,spaceGroup:Fm-3m,id:mp-30062} |
| RD_285188366045_000 | computation | Reference Data From Materials Project: {formula:LiNiO2,spaceGroup:R-3m,id:mp-25592} |
| RD_285194517928_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:Fd-3m,id:mp-3536} |
| RD_285224527732_000 | computation | Reference Data From Materials Project: {formula:TaRu3,spaceGroup:Pm-3m,id:mp-867816} |
| RD_285231100631_000 | computation | Reference Data From Materials Project: {formula:TbInCu,spaceGroup:P-62m,id:mp-19782} |
| RD_285282152485_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:P1,id:mp-778350} |
| RD_285318096939_000 | computation | Reference Data From Materials Project: {formula:P2Pb2O7,spaceGroup:P-1,id:mp-22325} |
| RD_285334938297_000 | computation | Reference Data From Materials Project: {formula:Pr2Si2O7,spaceGroup:P2_1/c,id:mp-5913} |
| RD_285339924487_000 | computation | Reference Data From Materials Project: {formula:LiSiBiO4,spaceGroup:P6_3,id:mp-766374} |
| RD_285360590507_000 | computation | Reference Data From Materials Project: {formula:Li2Ta2O3,spaceGroup:P1,id:mp-675379} |
| RD_285365459445_000 | computation | Reference Data From Materials Project: {formula:Ge19(PBr)4,spaceGroup:P-43n,id:mp-27625} |
| RD_285378621426_000 | computation | Reference Data From Materials Project: {formula:Li3FeF6,spaceGroup:P-31c,id:mp-777900} |
| RD_285404913252_000 | computation | Reference Data From Materials Project: {formula:VGaCo2,spaceGroup:Fm-3m,id:mp-22790} |
| RD_285409023402_000 | computation | Reference Data From Materials Project: {formula:Ho(GePd)2,spaceGroup:I4/mmm,id:mp-4742} |
| RD_285418420231_000 | computation | HMg 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_285446554464_000 | computation | Reference Data From Materials Project: {formula:CeZn3Pd2,spaceGroup:P6/mmm,id:mp-13118} |
| RD_285449986176_000 | computation | Reference Data From Materials Project: {formula:Sr(GaAu)2,spaceGroup:P4/nmm,id:mp-12780} |
| RD_285459944179_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_851793797616_000 and ClusterEnergyAndForces_5atom_Si__TE_851793797616_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_285482494175_000 | computation | Reference Data From Materials Project: {formula:Gd2(Ga3Co)3,spaceGroup:Cmcm,id:mp-866782} |
| RD_285486325356_000 | computation | Reference Data From Materials Project: {formula:LiGa(SiO3)2,spaceGroup:P2_1/c,id:mp-6241} |
| RD_285519759144_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(NiO2)4,spaceGroup:C2/m,id:mp-770987} |
| RD_285525791731_000 | computation | Reference Data From Materials Project: {formula:UAs,spaceGroup:Fm-3m,id:mp-2104} |
| RD_285527775071_000 | computation | Reference Data From Materials Project: {formula:ScF3,spaceGroup:C222,id:mp-695817} |
| RD_285536628180_000 | computation | Reference Data From Materials Project: {formula:VOF3,spaceGroup:P2_1/c,id:mp-565784} |
| RD_285569050183_000 | computation | Reference Data From Materials Project: {formula:MgAl6O10,spaceGroup:Cm,id:mp-530216} |
| RD_285569719852_000 | computation | Reference Data From Materials Project: {formula:Li3Ni3OF7,spaceGroup:R3m,id:mp-765792} |
| RD_285594776239_000 | computation | Reference Data From Materials Project: {formula:Ca4Mg4Fe3H22,spaceGroup:P-43m,id:mp-644264} |
| RD_285615818625_000 | computation | NaSn in AFLOW crystal prototype A9B4_oC52_63_c4f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_285631225245_000 | computation | Reference Data From Materials Project: {formula:Na3La9B8O27,spaceGroup:P-62m,id:mp-6760} |
| RD_285641092809_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(PO4)2,spaceGroup:P2_1/c,id:mp-31705} |
| RD_285659851152_000 | computation | Reference Data From Materials Project: {formula:CoSn,spaceGroup:P6/mmm,id:mp-20536} |
| RD_285668559299_000 | computation | Reference Data From Materials Project: {formula:KCrClO3,spaceGroup:P2_1/c,id:mp-25497} |
| RD_285698169394_000 | computation | Reference Data From Materials Project: {formula:Zr2Ni7,spaceGroup:C2/m,id:mp-2717} |
| RD_285710246262_000 | computation | Reference Data From Materials Project: {formula:LuRh2Pb,spaceGroup:Fm-3m,id:mp-865443} |
| RD_285716053179_000 | computation | Reference Data From Materials Project: {formula:ScAl,spaceGroup:Pm-3m,id:mp-331} |
| RD_285719759889_000 | computation | Reference Data From Materials Project: {formula:DyZnRh2,spaceGroup:Fm-3m,id:mp-865257} |
| RD_285734656357_000 | computation | Reference Data From Materials Project: {formula:TlCoW,spaceGroup:F-43m,id:mp-631428} |
| RD_285743066569_000 | computation | Reference Data From Materials Project: {formula:YMn2O5,spaceGroup:Pmcb,id:mp-542867} |
| RD_285752324220_000 | computation | Reference Data From Materials Project: {formula:LiVCoO4,spaceGroup:Imma,id:mp-768052} |
| RD_285758881490_000 | computation | Reference Data From Materials Project: {formula:LiHfPd2,spaceGroup:Fm-3m,id:mp-867119} |
| RD_285762125188_000 | computation | Reference Data From Materials Project: {formula:LiV2(CO3)4,spaceGroup:I2_12_12_1,id:mp-763568} |
| RD_285771478429_000 | computation | Reference Data From Materials Project: {formula:Nb2Te3O11,spaceGroup:P22_12_1,id:mp-27322} |
| RD_285778117019_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2OF6,spaceGroup:P-1,id:mp-767010} |
| RD_285783334767_000 | computation | Reference Data From Materials Project: {formula:SmMg3,spaceGroup:Fm-3m,id:mp-30779} |
| RD_285785739173_000 | computation | Reference Data From Materials Project: {formula:Sr2HN,spaceGroup:R-3m,id:mp-690794} |
| RD_285791001230_000 | computation | Reference Data From Materials Project: {formula:ZrTe,spaceGroup:P-6m2,id:mp-1539} |
| RD_285806165234_000 | computation | Reference Data From Materials Project: {formula:Ag7NO6,spaceGroup:F-43m,id:mp-696470} |
| RD_285814422706_000 | computation | Reference Data From Materials Project: {formula:CoAgO2,spaceGroup:P6_3/mmc,id:mp-19178} |
| RD_285818104058_000 | computation | Reference Data From Materials Project: {formula:Ni(SbO2)2,spaceGroup:P4_2/mbc,id:mp-541605} |
| RD_285824154424_000 | computation | Reference Data From Materials Project: {formula:Li5Cr3FeO8,spaceGroup:P1,id:mp-765278} |
| RD_285826602485_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cr3(SbO8)2,spaceGroup:Cm,id:mp-776744} |
| RD_285850091854_000 | computation | Reference Data From Materials Project: {formula:Lu2(NiB2)3,spaceGroup:Cmmm,id:mp-8771} |
| RD_285853654245_000 | computation | Reference Data From Materials Project: {formula:YB2Pd7,spaceGroup:Fm-3m,id:mp-13560} |
| RD_285869048908_000 | computation | Reference Data From Materials Project: {formula:TmAu2,spaceGroup:I4/mmm,id:mp-560} |
| RD_285882992939_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3O8,spaceGroup:R32,id:mp-780711} |
| RD_285902793160_000 | computation | Reference Data From Materials Project: {formula:FeSiRu2,spaceGroup:Fm-3m,id:mp-3464} |
| RD_285929176903_000 | computation | Reference Data From Materials Project: {formula:Ti2ZnTc,spaceGroup:Fm-3m,id:mp-866187} |
| RD_285929343151_000 | computation | Reference Data From Materials Project: {formula:Fe3W3N,spaceGroup:Fd-3m,id:mp-28452} |
| RD_285950054249_000 | computation | Reference Data From Materials Project: {formula:Nd2InPd2,spaceGroup:P4/mbm,id:mp-21450} |
| RD_285950188295_000 | computation | Reference Data From Materials Project: {formula:Ni3OF5,spaceGroup:Cm,id:mp-774326} |
| RD_285953585690_000 | computation | Reference Data From Materials Project: {formula:Ta2Br5,spaceGroup:Ia-3d,id:mp-680077} |
| RD_285955471746_000 | computation | Reference Data From Materials Project: {formula:Li4Sn2P4H3O16,spaceGroup:P1,id:mp-777312} |
| RD_285968027570_000 | computation | Reference Data From Materials Project: {formula:Fe6O5F7,spaceGroup:P1,id:mp-777911} |
| RD_285970657910_000 | computation | Reference Data From Materials Project: {formula:SmH32C8N4Cl7,spaceGroup:P22_12_1,id:mp-867951} |
| RD_285973038032_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_285980229614_000 | computation | Reference Data From Materials Project: {formula:Ba2Zr7O16,spaceGroup:R-3,id:mp-769802} |
| RD_285983668257_000 | computation | Vacancy Diffusion Properties from DFT Calculation: He, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-23156) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_285989305040_000 | computation | Reference Data From Materials Project: {formula:ZrZn,spaceGroup:Pm-3m,id:mp-570276} |
| RD_285991506314_000 | computation | CdS in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_286013746091_000 | computation | Reference Data From Materials Project: {formula:La2TiZnO6,spaceGroup:P2_1/c,id:mp-558528} |
| RD_286028451535_000 | computation | Reference Data From Materials Project: {formula:BaCuSb,spaceGroup:P6_3/mmc,id:mp-11700} |
| RD_286047980594_000 | computation | Reference Data From Materials Project: {formula:Ba(HO)2,spaceGroup:Pnma,id:mp-723021} |
| RD_286053833636_000 | computation | Reference Data From Materials Project: {formula:DySeO3,spaceGroup:P2_1/c,id:mp-769393} |
| RD_286061111494_000 | computation | Reference Data From Materials Project: {formula:YZr5O12,spaceGroup:C2,id:mp-676515} |
| RD_286064561220_000 | computation | Reference Data From Materials Project: {formula:SbI(ClF3)2,spaceGroup:Ccme,id:mp-560789} |
| RD_286090119882_000 | computation | Reference Data From Materials Project: {formula:NdGa2,spaceGroup:P6/mmm,id:mp-2524} |
| RD_286102685926_000 | computation | Reference Data From Materials Project: {formula:Ca(Ce2Se3)4,spaceGroup:Cc,id:mp-38870} |
| RD_286105636640_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_623419568697_000 and ClusterEnergyAndForces_6atom_Si__TE_623419568697_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_286110619948_000 | computation | Reference Data From Materials Project: {formula:Zr9S2,spaceGroup:I4_1/amd,id:mp-27191} |
| RD_286115347219_000 | computation | Reference Data From Materials Project: {formula:V12O29,spaceGroup:C2/m,id:mp-774272} |
| RD_286121424832_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P2_1/c,id:mp-851268} |
| RD_286125121076_000 | computation | Reference Data From Materials Project: {formula:YbP5O14,spaceGroup:C2/c,id:mp-12210} |
| RD_286153361325_000 | computation | Reference Data From Materials Project: {formula:VF4,spaceGroup:R-3,id:mp-766790} |
| RD_286213941853_000 | computation | Reference Data From Materials Project: {formula:Ba(IO3)2,spaceGroup:C2/c,id:mp-30991} |
| RD_286223990219_000 | computation | Ca in AFLOW crystal prototype A_tI8_140_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_286254190449_000 | computation | Reference Data From Materials Project: {formula:Y4SiS3,spaceGroup:I4/mmm,id:mp-677445} |
| RD_286268705468_000 | computation | Reference Data From Materials Project: {formula:K4Ta2S11,spaceGroup:P-1,id:mp-18664} |
| RD_286287774173_000 | computation | Reference Data From Materials Project: {formula:K4Nb2S10O,spaceGroup:Pbc2_1,id:mp-558475} |
| RD_286288831186_000 | computation | Reference Data From Materials Project: {formula:Li2PdO2,spaceGroup:Immm,id:mp-7608} |
| RD_286297627043_000 | computation | Reference Data From Materials Project: {formula:UTe,spaceGroup:Pm-3m,id:mp-11447} |
| RD_286298395049_000 | computation | Reference Data From Materials Project: {formula:Ba(InAu)2,spaceGroup:Pmnb,id:mp-574176} |
| RD_286299480473_000 | computation | Reference Data From Materials Project: {formula:SrFeO3,spaceGroup:Pm-3m,id:mp-510624} |
| RD_286306639930_000 | computation | Reference Data From Materials Project: {formula:MgAsH15O11,spaceGroup:C2/c,id:mp-720817} |
| RD_286322948133_000 | computation | Cr in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_286340757293_000 | computation | Reference Data From Materials Project: {formula:Co5As2,spaceGroup:P6_3cm,id:mp-16316} |
| RD_286348388464_000 | computation | Reference Data From Materials Project: {formula:LiAg3,spaceGroup:I4/mmm,id:mp-862716} |
| RD_286415955979_000 | computation | Reference Data From Materials Project: {formula:Li3FePO5,spaceGroup:P2_1nb,id:mp-766755} |
| RD_286437799397_000 | computation | Reference Data From Materials Project: {formula:Li8Ti6Mn7O30,spaceGroup:P3,id:mp-773922} |
| RD_286466391219_000 | computation | Reference Data From Materials Project: {formula:La3In,spaceGroup:Pm-3m,id:mp-20909} |
| RD_286470877622_000 | computation | Reference Data From Materials Project: {formula:Na3GeTe3,spaceGroup:P2_1/c,id:mp-16930} |
| RD_286471864663_000 | computation | Reference Data From Materials Project: {formula:Fe2SiO4,spaceGroup:Fd-3m,id:mp-18816} |
| RD_286479398387_000 | computation | Reference Data From Materials Project: {formula:Ga3Os,spaceGroup:P4_2/mnm,id:mp-570844} |
| RD_286489485737_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_286497334248_000 | computation | Reference Data From Materials Project: {formula:LiS2N(O2F)2,spaceGroup:P6_3/m,id:mp-559971} |
| RD_286498654563_000 | computation | Reference Data From Materials Project: {formula:LiBi2(PO4)3,spaceGroup:P2_1,id:mp-26285} |
| RD_286512292039_000 | computation | Reference Data From Materials Project: {formula:Ca2CO3F2,spaceGroup:Pnab,id:mp-6246} |
| RD_286520163719_000 | computation | Reference Data From Materials Project: {formula:MgH20S2(NO7)2,spaceGroup:P2_1/c,id:mp-23911} |
| RD_286526731155_000 | computation | Reference Data From Materials Project: {formula:NaSbS2,spaceGroup:C2/c,id:mp-5414} |
| RD_286540065256_000 | computation | Reference Data From Materials Project: {formula:Bi(TeBr2)2,spaceGroup:P-1,id:mp-29127} |
| RD_286544554949_000 | computation | Reference Data From Materials Project: {formula:AlBO3,spaceGroup:R-3c,id:mp-8110} |
| RD_286556549020_000 | computation | Reference Data From Materials Project: {formula:K2Zn(GeO3)2,spaceGroup:C222_1,id:mp-560398} |
| RD_286556776170_000 | computation | Reference Data From Materials Project: {formula:Ba3La3Mn2(WO6)3,spaceGroup:R3m,id:mp-705482} |
| RD_286584680034_000 | computation | Reference Data From Materials Project: {formula:Li4Nb(P2O7)2,spaceGroup:P4/ncc,id:mp-863382} |
| RD_286603381193_000 | computation | OSi in AFLOW crystal prototype A2B_aP24_1_16a_8a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_286609387011_000 | computation | Reference Data From Materials Project: {formula:CoSeO3,spaceGroup:Pbnm,id:mp-24873} |
| RD_286655388706_000 | computation | Reference Data From Materials Project: {formula:Ce4DyO9,spaceGroup:Im2m,id:mp-756309} |
| RD_286659587682_000 | computation | Reference Data From Materials Project: {formula:LiCd,spaceGroup:Fd-3m,id:mp-1437} |
| RD_286668623185_000 | computation | Reference Data From Materials Project: {formula:RbAu,spaceGroup:Pm-3m,id:mp-30373} |
| RD_286680594230_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571559} |
| RD_286683799098_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:Pcab,id:mp-5440} |
| RD_286719581995_000 | computation | Reference Data From Materials Project: {formula:KLi2BO3,spaceGroup:Pmcn,id:mp-558628} |
| RD_286754560728_000 | computation | OTi in AFLOW crystal prototype A3B2_oP20_62_3c_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_286774418517_000 | computation | Reference Data From Materials Project: {formula:Li5Mn4(P2O7)4,spaceGroup:P1,id:mp-850261} |
| RD_286780666250_000 | computation | Reference Data From Materials Project: {formula:Na2CoO3,spaceGroup:C2/m,id:mp-764602} |
| RD_286809902444_000 | computation | Reference Data From Materials Project: {formula:Li2ErIn,spaceGroup:Fm-3m,id:mp-865579} |
| RD_286812327322_000 | computation | Reference Data From Materials Project: {formula:CoP3,spaceGroup:Im3,id:mp-1944} |
| RD_286837852915_000 | computation | Reference Data From Materials Project: {formula:Sr3(GaO3)2,spaceGroup:Pa3,id:mp-4446} |
| RD_286851760402_000 | computation | Reference Data From Materials Project: {formula:CsXe3O3F13,spaceGroup:Pa3,id:mp-651768} |
| RD_286856987460_000 | computation | Reference Data From Materials Project: {formula:Cu(NiO2)2,spaceGroup:Fd-3m,id:mp-769689} |
| RD_286864871591_000 | computation | Reference Data From Materials Project: {formula:GdCoB4,spaceGroup:Pmcb,id:mp-21230} |
| RD_286876357331_000 | computation | Reference Data From Materials Project: {formula:SmBRh3,spaceGroup:Pm-3m,id:mp-4982} |
| RD_286878410042_000 | computation | Reference Data From Materials Project: {formula:YbInAg2,spaceGroup:Fm-3m,id:mp-865789} |
| RD_286903227766_000 | computation | Reference Data From Materials Project: {formula:Li2TiCr3O8,spaceGroup:P6_3mc,id:mp-773712} |
| RD_286905746732_000 | computation | Reference Data From Materials Project: {formula:U7Te12,spaceGroup:P-6,id:mp-20414} |
| RD_286905771627_000 | computation | Reference Data From Materials Project: {formula:Mn4Be3Si3SeO12,spaceGroup:P-43n,id:mp-25024} |
| RD_286925051741_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_286945366868_000 | computation | Reference Data From Materials Project: {formula:V5S8,spaceGroup:C2/m,id:mp-690772} |
| RD_286980821454_000 | computation | Reference Data From Materials Project: {formula:La2Bi2O7,spaceGroup:P2_1,id:mp-772867} |
| RD_287034112148_000 | computation | Reference Data From Materials Project: {formula:Li5GaO2,spaceGroup:P4_122,id:mp-558082} |
| RD_287035297213_000 | computation | Reference Data From Materials Project: {formula:Na11U5O16,spaceGroup:P4_232,id:mp-504540} |
| RD_287042205235_000 | computation | Reference Data From Materials Project: {formula:BaO,spaceGroup:Fm-3m,id:mp-1342} |
| RD_287051543323_000 | computation | Reference Data From Materials Project: {formula:YScO3,spaceGroup:P6_3/mmc,id:mp-768479} |
| RD_287054907331_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P1,id:mp-767880} |
| RD_287057281842_000 | computation | Reference Data From Materials Project: {formula:Cu2H2Se2O7,spaceGroup:P2_1/c,id:mp-734045} |
| RD_287060971238_000 | computation | Reference Data From Materials Project: {formula:P4SeO7,spaceGroup:P-1,id:mp-29489} |
| RD_287072442670_000 | computation | Reference Data From Materials Project: {formula:CdCu2SnSe4,spaceGroup:I-42m,id:mp-16565} |
| RD_287096243032_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P2_1/c,id:mp-556882} |
| RD_287102694941_000 | computation | Reference Data From Materials Project: {formula:UAl3Pd2,spaceGroup:P6/mmm,id:mp-4561} |
| RD_287133257709_000 | computation | Reference Data From Materials Project: {formula:Li9(FeO4)2,spaceGroup:P1,id:mp-780203} |
| RD_287141535667_000 | computation | Reference Data From Materials Project: {formula:Cr2HO4,spaceGroup:P2/m,id:mp-690475} |
| RD_287147383008_000 | computation | Reference Data From Materials Project: {formula:LiCuSbO4,spaceGroup:Imma,id:mp-850358} |
| RD_287148214577_000 | computation | Reference Data From Materials Project: {formula:TeAs(SeF3)2,spaceGroup:Pc2_1n,id:mp-651161} |
| RD_287152647340_000 | computation | Reference Data From Materials Project: {formula:Ba3Co(CN)3,spaceGroup:P6_3/m,id:mp-861914} |
| RD_287174365853_000 | computation | Reference Data From Materials Project: {formula:NaSr8NdTi10O30,spaceGroup:P-42_1m,id:mp-695470} |
| RD_287176411155_000 | computation | Intrinsic stacking fault energy (gamma_isf) fcc Cu at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_287179568810_000 | computation | Reference Data From Materials Project: {formula:Ba3CaZrWO9,spaceGroup:P3m1,id:mp-736122} |
| RD_287189505221_000 | computation | Reference Data From Materials Project: {formula:LiVNiO4,spaceGroup:Imma,id:mp-771631} |
| RD_287199506220_000 | computation | Reference Data From Materials Project: {formula:EuF2,spaceGroup:Fm-3m,id:mp-504731} |
| RD_287223393174_000 | computation | Reference Data From Materials Project: {formula:Ba4Sb2O9,spaceGroup:P6_3/mmc,id:mp-801028} |
| RD_287253760269_000 | computation | Reference Data From Materials Project: {formula:Li2CuPO4,spaceGroup:Pc,id:mp-27063} |
| RD_287260476871_000 | computation | Reference Data From Materials Project: {formula:Ti3Zn3N,spaceGroup:Fd-3m,id:mp-697075} |
| RD_287266307475_000 | computation | Reference Data From Materials Project: {formula:PmGaAg2,spaceGroup:Fm-3m,id:mp-862903} |
| RD_287267936992_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_804603549560_000 and ClusterEnergyAndForces_5atom_Si__TE_804603549560_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_287271357761_000 | computation | Reference Data From Materials Project: {formula:RbEr2Cu3S5,spaceGroup:Cmcm,id:mp-17344} |
| RD_287276558750_000 | computation | Reference Data From Materials Project: {formula:Li2TiMnO4,spaceGroup:Imma,id:mp-775115} |
| RD_287321267765_000 | computation | Reference Data From Materials Project: {formula:Ba5Re3BrO15,spaceGroup:P6_3cm,id:mp-556721} |
| RD_287323900892_000 | computation | Reference Data From Materials Project: {formula:Ce2(GeO3)3,spaceGroup:P-1,id:mp-697672} |
| RD_287326554575_000 | computation | Reference Data From Materials Project: {formula:Fe5O7F3,spaceGroup:C2,id:mp-850869} |
| RD_287344679698_000 | computation | Reference Data From Materials Project: {formula:Sr3TeO6,spaceGroup:R3,id:mp-768907} |
| RD_287355094666_000 | computation | Reference Data From Materials Project: {formula:LaSnRh,spaceGroup:P-62m,id:mp-12378} |
| RD_287363162462_000 | computation | Reference Data From Materials Project: {formula:Sr2ZnGe2O7,spaceGroup:P-42_1m,id:mp-17392} |
| RD_287364077130_000 | computation | OSi in AFLOW crystal prototype A2B_hP12_194_cg_f (beta-Tridymite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_287365559359_000 | computation | Reference Data From Materials Project: {formula:InAuO2,spaceGroup:P6_3/mmc,id:mp-19723} |
| RD_287378079930_000 | computation | Reference Data From Materials Project: {formula:NdCu(WO4)2,spaceGroup:P-1,id:mp-504997} |
| RD_287387162187_000 | computation | Reference Data From Materials Project: {formula:Fe5O7F3,spaceGroup:Pm,id:mp-780679} |
| RD_287394184303_000 | computation | Reference Data From Materials Project: {formula:Ti(NO3)4,spaceGroup:P2_1/c,id:mp-30998} |
| RD_287406369403_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:P1,id:mp-764620} |
| RD_287409491829_000 | computation | Reference Data From Materials Project: {formula:Ag9(SI)4,spaceGroup:Cm,id:mp-676430} |
| RD_287426292257_000 | computation | Reference Data From Materials Project: {formula:YbCdAg2,spaceGroup:Fm-3m,id:mp-865739} |
| RD_287429996453_000 | computation | Reference Data From Materials Project: {formula:Ca5Mn4O9,spaceGroup:Cm,id:mp-767184} |
| RD_287434334744_000 | computation | Reference Data From Materials Project: {formula:K6HgS4,spaceGroup:P6_3mc,id:mp-5114} |
| RD_287459919285_000 | computation | Reference Data From Materials Project: {formula:V3(PO4)2,spaceGroup:P2_1/c,id:mp-769535} |
| RD_287467071986_000 | computation | Reference Data From Materials Project: {formula:Na2UO4,spaceGroup:Pbnb,id:mp-669528} |
| RD_287488050573_000 | computation | Ce in AFLOW crystal prototype A_hP2_194_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_287492965171_000 | computation | Reference Data From Materials Project: {formula:CaNb2O4,spaceGroup:Pcmb,id:mp-29792} |
| RD_287502327246_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_287504000974_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:R-3,id:mp-555941} |
| RD_287511760153_000 | computation | Reference Data From Materials Project: {formula:LiMn2OF3,spaceGroup:P-3m1,id:mp-764788} |
| RD_287525203090_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3BiO8,spaceGroup:R-3m,id:mp-770385} |
| RD_287532708256_000 | computation | Reference Data From Materials Project: {formula:ScBrO,spaceGroup:Pmmn,id:mp-546279} |
| RD_287539484486_000 | computation | Reference Data From Materials Project: {formula:Al(ReCu)2,spaceGroup:P4/mbm,id:mp-16496} |
| RD_287557884337_000 | computation | Reference Data From Materials Project: {formula:K5In3(SiO3)7,spaceGroup:P2_1nb,id:mp-557237} |
| RD_287582870477_000 | computation | Reference Data From Materials Project: {formula:La2USe4,spaceGroup:I-42d,id:mp-35651} |
| RD_287604263128_000 | computation | Reference Data From Materials Project: {formula:YbGaGe,spaceGroup:P6_3/mmc,id:mp-12846} |
| RD_287606329059_000 | computation | Reference Data From Materials Project: {formula:Os2C6SeO6,spaceGroup:P-1,id:mp-651026} |
| RD_287630292200_000 | computation | Reference Data From Materials Project: {formula:HoAl2,spaceGroup:Fd-3m,id:mp-391} |
| RD_287642236277_000 | computation | Reference Data From Materials Project: {formula:Gd2Mo2O7,spaceGroup:Fd-3m,id:mp-642754} |
| RD_287647840890_000 | computation | AlNi 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_287666280625_000 | computation | Reference Data From Materials Project: {formula:Cs2Se,spaceGroup:F2dd,id:mp-569272} |
| RD_287691702456_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3O3F5,spaceGroup:Cm,id:mp-849525} |
| RD_287706730721_000 | computation | Reference Data From Materials Project: {formula:U12Ir4Se31,spaceGroup:I4/mmm,id:mp-35801} |
| RD_287716332811_000 | computation | Reference Data From Materials Project: {formula:Ba2GeO4,spaceGroup:P2_1/c,id:mp-779880} |
| RD_287717470638_000 | computation | Reference Data From Materials Project: {formula:CoSb3,spaceGroup:Im3,id:mp-1317} |
| RD_287795971756_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:P-1,id:mp-778597} |
| RD_287805542983_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_287827056643_000 | computation | Reference Data From Materials Project: {formula:Na3BS3,spaceGroup:C2/c,id:mp-29976} |
| RD_287832022301_000 | computation | Reference Data From Materials Project: {formula:Ag2Te,spaceGroup:P1,id:mp-685048} |
| RD_287852491168_000 | computation | C in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_287857596504_000 | computation | Reference Data From Materials Project: {formula:LiCuPd2,spaceGroup:Fm-3m,id:mp-862657} |
| RD_287868416964_000 | computation | Reference Data From Materials Project: {formula:LaSbMo2O9,spaceGroup:C2/c,id:mp-566951} |
| RD_287870895666_000 | computation | CuZr in AFLOW crystal prototype A5B_cF24_216_ae_c (AuBe5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_287879491643_000 | computation | Reference Data From Materials Project: {formula:SrMg2FeH8,spaceGroup:P-3m1,id:mp-643004} |
| RD_287908902922_000 | computation | Reference Data From Materials Project: {formula:NaMgH3,spaceGroup:Pbnm,id:mp-23730} |
| RD_287915566628_000 | computation | Reference Data From Materials Project: {formula:MnGaPt2,spaceGroup:Fm-3m,id:mp-864948} |
| RD_287933875001_000 | computation | Reference Data From Materials Project: {formula:V2H3O5,spaceGroup:Cm,id:mp-625405} |
| RD_287934081880_000 | computation | Reference Data From Materials Project: {formula:Ba3ZnRu2O9,spaceGroup:P6_3/mmc,id:mp-17137} |
| RD_287946620848_000 | computation | Reference Data From Materials Project: {formula:Pr2CuIr,spaceGroup:Fm-3m,id:mp-861499} |
| RD_287952983860_000 | computation | Reference Data From Materials Project: {formula:V6C5,spaceGroup:P3_112,id:mp-28731} |
| RD_287998016559_000 | computation | Reference Data From Materials Project: {formula:Y(FeO2)2,spaceGroup:R-3m,id:mp-19171} |
| RD_288004364180_000 | computation | Reference Data From Materials Project: {formula:CaV4O9,spaceGroup:P4/n,id:mp-18866} |
| RD_288004859350_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Co3Cu3O16,spaceGroup:Cm,id:mp-763126} |
| RD_288017539416_000 | computation | Reference Data From Materials Project: {formula:Ba2LiFe2N3,spaceGroup:C2/c,id:mp-8924} |
| RD_288044821436_000 | computation | Reference Data From Materials Project: {formula:Co3O4,spaceGroup:Fd-3m,id:mp-18748} |
| RD_288047764147_000 | computation | Reference Data From Materials Project: {formula:Y2Hg2O5,spaceGroup:P-1,id:mp-755511} |
| RD_288068768743_000 | computation | Reference Data From Materials Project: {formula:BaPPt,spaceGroup:P2_13,id:mp-21236} |
| RD_288076799146_000 | computation | Reference Data From Materials Project: {formula:LiErTl2,spaceGroup:Fm-3m,id:mp-862492} |
| RD_288084083329_000 | computation | Reference Data From Materials Project: {formula:Si(Hg2S3)2,spaceGroup:Cc,id:mp-17948} |
| RD_288097962098_000 | computation | Reference Data From Materials Project: {formula:P2PdO6,spaceGroup:Pcnm,id:mp-29274} |
| RD_288120216240_000 | computation | Reference Data From Materials Project: {formula:VOF3,spaceGroup:P2_1/c,id:mp-764283} |
| RD_288129232815_000 | computation | Reference Data From Materials Project: {formula:Li5La3Nb14O42,spaceGroup:C2/m,id:mp-768083} |
| RD_288131164647_000 | computation | Reference Data From Materials Project: {formula:V6H4O13,spaceGroup:C2,id:mp-626610} |
| RD_288135022608_000 | computation | Reference Data From Materials Project: {formula:VS2,spaceGroup:P-3m1,id:mp-9561} |
| RD_288139748016_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_288158090286_000 | computation | Reference Data From Materials Project: {formula:Li3Sn(PO3)6,spaceGroup:P1,id:mp-673096} |
| RD_288167114024_000 | computation | Reference Data From Materials Project: {formula:Li4V2(SiO4)3,spaceGroup:R-3c,id:mp-770256} |
| RD_288191029152_000 | computation | Reference Data From Materials Project: {formula:YbGaAu2,spaceGroup:Fm-3m,id:mp-865748} |
| RD_288208274036_000 | computation | Reference Data From Materials Project: {formula:Be2Nb,spaceGroup:Fd-3m,id:mp-2028} |
| RD_288218085881_000 | computation | Reference Data From Materials Project: {formula:Ce(BO2)3,spaceGroup:C2/c,id:mp-20376} |
| RD_288219044459_000 | computation | Reference Data From Materials Project: {formula:LuPb2,spaceGroup:I4/mmm,id:mp-11493} |
| RD_288232622531_000 | computation | Reference Data From Materials Project: {formula:Li3V4(OF3)3,spaceGroup:P1,id:mp-779400} |
| RD_288240288728_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ia-3d,id:mp-558891} |
| RD_288294726815_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:Cmcm,id:mp-776366} |
| RD_288305559188_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:Pcmb,id:mp-566278} |
| RD_288315936294_000 | computation | Reference Data From Materials Project: {formula:VCoSi,spaceGroup:Pmnb,id:mp-21371} |
| RD_288374654417_000 | computation | Reference Data From Materials Project: {formula:U2SN2,spaceGroup:P-3m1,id:mp-5739} |
| RD_288385150557_000 | computation | Reference Data From Materials Project: {formula:La17Al4(Si3N11)3,spaceGroup:F-43m,id:mp-866690} |
| RD_288403864677_000 | computation | Reference Data From Materials Project: {formula:LaB2Ir2C,spaceGroup:I4/mmm,id:mp-5992} |
| RD_288404925240_000 | computation | Reference Data From Materials Project: {formula:PrVO4,spaceGroup:I4_1/amd,id:mp-19169} |
| RD_288408132144_000 | computation | SZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_288423872342_000 | computation | Reference Data From Materials Project: {formula:Ba3LiRu2O9,spaceGroup:P6_3/mmc,id:mp-542122} |
| RD_288427806492_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_288428012523_000 | computation | Reference Data From Materials Project: {formula:CaAl2B2O7,spaceGroup:R-3c,id:mp-557689} |
| RD_288451019142_000 | computation | Reference Data From Materials Project: {formula:Li3Sn(PO4)2,spaceGroup:P3,id:mp-758002} |
| RD_288460319530_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_003643308767_000 and ClusterEnergyAndForces_3atom_Si__TE_003643308767_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_288473178766_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_596296300457_000 and ClusterEnergyAndForces_6atom_Si__TE_596296300457_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_288476935931_000 | computation | Reference Data From Materials Project: {formula:TiZnNi2,spaceGroup:Fm-3m,id:mp-865093} |
| RD_288478095280_000 | computation | Reference Data From Materials Project: {formula:Tb2O3,spaceGroup:C2/m,id:mp-2457} |
| RD_288487812700_000 | computation | Reference Data From Materials Project: {formula:K2OsN3Cl3O5,spaceGroup:P-1,id:mp-556774} |
| RD_288495185106_000 | computation | Reference Data From Materials Project: {formula:Mg(AlH4)2,spaceGroup:P-3m1,id:mp-23709} |
| RD_288509057299_000 | computation | Reference Data From Materials Project: {formula:Lu6CuTe2,spaceGroup:Pmcn,id:mp-642315} |
| RD_288543404835_000 | computation | Reference Data From Materials Project: {formula:Li7Fe4NiO12,spaceGroup:P1,id:mp-763911} |
| RD_288550220752_000 | computation | Reference Data From Materials Project: {formula:Li5TiAs3,spaceGroup:C2/c,id:mp-677039} |
| RD_288577868092_000 | computation | Reference Data From Materials Project: {formula:NaLiO,spaceGroup:P6_3/mmc,id:mp-755144} |
| RD_288587515221_000 | computation | Reference Data From Materials Project: {formula:SbHC2NCl11,spaceGroup:P2_1/c,id:mp-733489} |
| RD_288588976497_000 | computation | Reference Data From Materials Project: {formula:MnVAs,spaceGroup:P4/nmm,id:mp-20791} |
| RD_288601588513_000 | computation | Reference Data From Materials Project: {formula:Na2Ge2O5,spaceGroup:P2_1/c,id:mp-780053} |
| RD_288604391116_000 | computation | Reference Data From Materials Project: {formula:TaSnO3,spaceGroup:Pm-3m,id:mp-8074} |
| RD_288617462291_000 | computation | Reference Data From Materials Project: {formula:Li4Cr2Fe3Co3O16,spaceGroup:Cm,id:mp-775698} |
| RD_288638054722_000 | computation | Reference Data From Materials Project: {formula:Ba2As,spaceGroup:I4/mmm,id:mp-2768} |
| RD_288643302415_000 | computation | Reference Data From Materials Project: {formula:Ni2(SO4)3,spaceGroup:C2/c,id:mp-770220} |
| RD_288647593652_000 | computation | Reference Data From Materials Project: {formula:Ca(ZnAs)2,spaceGroup:P-3m1,id:mp-9571} |
| RD_288675981242_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_367834868080_000 and ClusterEnergyAndForces_4atom_Si__TE_367834868080_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_288676852897_000 | computation | Reference Data From Materials Project: {formula:Li2FeCo3O8,spaceGroup:R-3m,id:mp-868616} |
| RD_288678786403_000 | computation | Reference Data From Materials Project: {formula:Cd(InSe2)2,spaceGroup:I-4m2,id:mp-38170} |
| RD_288681890888_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_288685494087_000 | computation | Reference Data From Materials Project: {formula:Na2SrLiVP2O9,spaceGroup:P2_1cn,id:mp-763837} |
| RD_288690929518_000 | computation | SeZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_288751151019_000 | computation | Reference Data From Materials Project: {formula:UP3HO11,spaceGroup:P2_1/c,id:mp-703348} |
| RD_288754344477_000 | computation | Reference Data From Materials Project: {formula:InI4,spaceGroup:Fm-3c,id:mp-675332} |
| RD_288759545137_000 | computation | Reference Data From Materials Project: {formula:Ba3Sr4O7,spaceGroup:Immm,id:mp-760515} |
| RD_288780319867_000 | computation | Reference Data From Materials Project: {formula:Ba2H14C4O15,spaceGroup:C2/c,id:mp-542783} |
| RD_288842690330_000 | computation | OSi in AFLOW crystal prototype A2B_cF24_227_c_a (Ideal beta-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_288877750318_000 | computation | Reference Data From Materials Project: {formula:Lu8Te,spaceGroup:P-62m,id:mp-11584} |
| RD_288881754395_000 | computation | Reference Data From Materials Project: {formula:CS4N2(OF)3,spaceGroup:P2_1/c,id:mp-555309} |
| RD_288887021971_000 | computation | Reference Data From Materials Project: {formula:Li2V2P2O9,spaceGroup:Pnma,id:mp-763654} |
| RD_288894668497_000 | computation | Reference Data From Materials Project: {formula:Sr3SiO5,spaceGroup:P4/ncc,id:mp-5487} |
| RD_288903892424_000 | computation | Reference Data From Materials Project: {formula:Li2Si4Cu4O13,spaceGroup:P-1,id:mp-766013} |
| RD_288904186870_000 | computation | Reference Data From Materials Project: {formula:TiFeSi2,spaceGroup:Pmcb,id:mp-21662} |
| RD_288910090949_000 | computation | Reference Data From Materials Project: {formula:Na3AsH24SeO15,spaceGroup:P2_12_12_1,id:mp-707391} |
| RD_288917682044_000 | computation | Reference Data From Materials Project: {formula:PrBi,spaceGroup:Fm-3m,id:mp-23171} |
| RD_288932529027_000 | computation | Reference Data From Materials Project: {formula:MgSiO3,spaceGroup:C2/c,id:mp-603930} |
| RD_288933242197_000 | computation | Reference Data From Materials Project: {formula:Nd5(FeB3)2,spaceGroup:R-3m,id:mp-8793} |
| RD_288947717953_000 | computation | Reference Data From Materials Project: {formula:BaAu2,spaceGroup:P6/mmm,id:mp-30363} |
| RD_288957478964_000 | computation | Reference Data From Materials Project: {formula:SnP2PbO8,spaceGroup:P2_1/c,id:mp-22821} |
| RD_288960872476_000 | computation | Reference Data From Materials Project: {formula:YbAg,spaceGroup:Pmcn,id:mp-568629} |
| RD_288964955970_000 | computation | Reference Data From Materials Project: {formula:CaFeO2,spaceGroup:P4/mmm,id:mp-24946} |
| RD_288995980234_000 | computation | NiZr in AFLOW crystal prototype A21B8_aP29_2_a10i_4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_288997189226_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Ni(PO4)12,spaceGroup:P1,id:mp-777017} |
| RD_289011947372_000 | computation | Reference Data From Materials Project: {formula:KTaN2,spaceGroup:Pbca,id:mp-570755} |
| RD_289024163088_000 | computation | Reference Data From Materials Project: {formula:Rb3TiF7,spaceGroup:P4/mbm,id:mp-12245} |
| RD_289056481113_000 | computation | Reference Data From Materials Project: {formula:Rb2TiO3,spaceGroup:Cmce,id:mp-5403} |
| RD_289070936023_000 | computation | Reference Data From Materials Project: {formula:Ta2MnO6,spaceGroup:C2/c,id:mp-705743} |
| RD_289090258316_000 | computation | Reference Data From Materials Project: {formula:NbN,spaceGroup:Fm-3m,id:mp-1580} |
| RD_289093995612_000 | computation | Reference Data From Materials Project: {formula:Ti2SCl12,spaceGroup:R-3,id:mp-649080} |
| RD_289118497897_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763087} |
| RD_289125309311_000 | computation | Reference Data From Materials Project: {formula:CaSm2O4,spaceGroup:Fd-3m,id:mp-754240} |
| RD_289130757745_000 | computation | Reference Data From Materials Project: {formula:MnNi3,spaceGroup:Pm-3m,id:mp-11501} |
| RD_289145476358_000 | computation | Reference Data From Materials Project: {formula:Li3NbHO2F7,spaceGroup:Pbcn,id:mp-777766} |
| RD_289160233903_000 | computation | Reference Data From Materials Project: {formula:Sb(OF3)2,spaceGroup:Ia3,id:mp-541473} |
| RD_289163629324_000 | computation | AgO 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_289173322205_000 | computation | Reference Data From Materials Project: {formula:Ba2PrF7,spaceGroup:P1,id:mp-676002} |
| RD_289182053001_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3TeO8,spaceGroup:P6_3mc,id:mp-778785} |
| RD_289202291934_000 | computation | Reference Data From Materials Project: {formula:Th4H15,spaceGroup:I-43d,id:mp-24202} |
| RD_289221822651_000 | computation | Reference Data From Materials Project: {formula:Te4Pt3,spaceGroup:R-3m,id:mp-8628} |
| RD_289225977089_000 | computation | Reference Data From Materials Project: {formula:Tm3GaC,spaceGroup:Pm-3m,id:mp-10351} |
| RD_289250616987_000 | computation | Reference Data From Materials Project: {formula:HCl,spaceGroup:Fm-3m,id:mp-23722} |
| RD_289276193083_000 | computation | Reference Data From Materials Project: {formula:TbNi5,spaceGroup:P6/mmm,id:mp-30808} |
| RD_289295500442_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-762911} |
| RD_289298138133_000 | computation | Reference Data From Materials Project: {formula:CeAg,spaceGroup:Pm-3m,id:mp-2756} |
| RD_289298334990_000 | computation | Reference Data From Materials Project: {formula:NaAlI4,spaceGroup:Pcmn,id:mp-29395} |
| RD_289305568955_000 | computation | Reference Data From Materials Project: {formula:AlV3,spaceGroup:Pm-3n,id:mp-1387} |
| RD_289342185351_000 | computation | Reference Data From Materials Project: {formula:Ba2Y7Cl25,spaceGroup:P2_1/c,id:mp-769023} |
| RD_289351751148_000 | computation | Reference Data From Materials Project: {formula:La2Bi2O7,spaceGroup:Fd-3m,id:mp-770462} |
| RD_289380013064_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:C2/m,id:mp-777913} |
| RD_289387268801_000 | computation | Reference Data From Materials Project: {formula:Li2VFeP2(O4F)2,spaceGroup:P-1,id:mp-764571} |
| RD_289392241471_000 | computation | BeO 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_289392396371_000 | computation | Reference Data From Materials Project: {formula:Th2SeN2,spaceGroup:P-3m1,id:mp-7768} |
| RD_289399879316_000 | computation | Reference Data From Materials Project: {formula:CoO2,spaceGroup:R3m,id:mp-770908} |
| RD_289438040043_000 | computation | Reference Data From Materials Project: {formula:Zn(CrS2)2,spaceGroup:Fd-3m,id:mp-4194} |
| RD_289449259916_000 | computation | Reference Data From Materials Project: {formula:SmAu6,spaceGroup:P4_2/ncm,id:mp-1091} |
| RD_289455012351_000 | computation | Reference Data From Materials Project: {formula:PuSb,spaceGroup:Pm-3m,id:mp-21263} |
| RD_289456786614_000 | computation | Reference Data From Materials Project: {formula:CoPt3,spaceGroup:Pm-3m,id:mp-922} |
| RD_289458652549_000 | computation | Reference Data From Materials Project: {formula:KBi(PSe3)2,spaceGroup:P2_1,id:mp-568802} |
| RD_289492933888_000 | computation | Reference Data From Materials Project: {formula:Al3Tc,spaceGroup:I4/mmm,id:mp-867347} |
| RD_289507358596_000 | computation | Reference Data From Materials Project: {formula:Lu6AgTe2,spaceGroup:Pmcn,id:mp-569414} |
| RD_289509627290_000 | computation | Reference Data From Materials Project: {formula:Ba7(BIr)12,spaceGroup:R-3m,id:mp-27261} |
| RD_289516721798_000 | computation | Reference Data From Materials Project: {formula:Sr2CaI6,spaceGroup:P-31m,id:mp-754710} |
| RD_289549432030_000 | computation | Reference Data From Materials Project: {formula:SrThBr6,spaceGroup:Pmmb,id:mp-29016} |
| RD_289555864409_000 | computation | Reference Data From Materials Project: {formula:Th(Al5Fe)2,spaceGroup:Ccmm,id:mp-568030} |
| RD_289562802355_000 | computation | Reference Data From Materials Project: {formula:YbCl2,spaceGroup:P4_2/mnm,id:mp-865716} |
| RD_289562803557_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_289621193556_000 | computation | Reference Data From Materials Project: {formula:Ba3Ce2C5O15F2,spaceGroup:P2,id:mp-667381} |
| RD_289635920636_000 | computation | Reference Data From Materials Project: {formula:TmCu,spaceGroup:Pm-3m,id:mp-985} |
| RD_289651350548_000 | computation | Reference Data From Materials Project: {formula:Er(Fe2Ge)2,spaceGroup:Pmnn,id:mp-20480} |
| RD_289662544258_000 | computation | Reference Data From Materials Project: {formula:Ba(SiNi)2,spaceGroup:Cmcm,id:mp-27388} |
| RD_289663680945_000 | computation | Reference Data From Materials Project: {formula:Mn3SiNi2,spaceGroup:Fd-3m,id:mp-669554} |
| RD_289666307991_000 | computation | Reference Data From Materials Project: {formula:TiFe2Sn,spaceGroup:Fm-3m,id:mp-19963} |
| RD_289667676566_000 | computation | Reference Data From Materials Project: {formula:KCuCl3,spaceGroup:P2_1/c,id:mp-636978} |
| RD_289683409998_000 | computation | Reference Data From Materials Project: {formula:Rb2TeO3,spaceGroup:C2/m,id:mp-8248} |
| RD_289694102044_000 | computation | Reference Data From Materials Project: {formula:NiH8(IO5)2,spaceGroup:P2_1/c,id:mp-540626} |
| RD_289721747081_000 | computation | Reference Data From Materials Project: {formula:BaSrI4,spaceGroup:R3c,id:mp-768827} |
| RD_289768574639_000 | computation | Reference Data From Materials Project: {formula:Mn7Co(PO4)12,spaceGroup:P1,id:mp-762148} |
| RD_289780806572_000 | computation | Reference Data From Materials Project: {formula:Li6Mn5Ni3O16,spaceGroup:Cm,id:mp-763980} |
| RD_289787730973_000 | computation | Reference Data From Materials Project: {formula:LiMn2Cr2O8,spaceGroup:P1,id:mp-780849} |
| RD_289797000006_000 | computation | Reference Data From Materials Project: {formula:Li2PWO4F,spaceGroup:P1,id:mp-632990} |
| RD_289807954396_000 | computation | Reference Data From Materials Project: {formula:NaGa(H2N)4,spaceGroup:P2_1/c,id:mp-740765} |
| RD_289818908420_000 | computation | Reference Data From Materials Project: {formula:Sc2S3,spaceGroup:Fddd,id:mp-401} |
| RD_289828837557_000 | computation | Reference Data From Materials Project: {formula:Ba(HO)2,spaceGroup:P2_1/c,id:mp-626994} |
| RD_289833526464_000 | computation | Reference Data From Materials Project: {formula:KAlP4(H2O7)2,spaceGroup:P-1,id:mp-722684} |
| RD_289847816956_000 | computation | Reference Data From Materials Project: {formula:LaPO4,spaceGroup:P6_222,id:mp-8133} |
| RD_289853869127_000 | computation | Reference Data From Materials Project: {formula:Sb2Pb2O7,spaceGroup:Fd-3m,id:mp-647520} |
| RD_289867220614_000 | computation | Reference Data From Materials Project: {formula:Er2WO6,spaceGroup:Pcab,id:mp-567056} |
| RD_289882316894_000 | computation | Reference Data From Materials Project: {formula:Eu(InAs)2,spaceGroup:P6_3/mmc,id:mp-608777} |
| RD_289885150341_000 | computation | Reference Data From Materials Project: {formula:Ca(FeSb3)4,spaceGroup:Im3,id:mp-13464} |
| RD_289905991662_000 | computation | Reference Data From Materials Project: {formula:Li5Co7O16,spaceGroup:P2_1,id:mp-771191} |
| RD_289918527367_000 | computation | Reference Data From Materials Project: {formula:Rb2U(SiO3)4,spaceGroup:P-1,id:mp-555974} |
| RD_289920702723_000 | computation | Reference Data From Materials Project: {formula:TbAlPd,spaceGroup:P-62m,id:mp-3197} |
| RD_289941274123_000 | computation | Reference Data From Materials Project: {formula:La3AlCrS7,spaceGroup:P6_3,id:mp-861904} |
| RD_289946058033_000 | computation | Reference Data From Materials Project: {formula:VGaPt,spaceGroup:F-43m,id:mp-961688} |
| RD_289967185649_000 | computation | Reference Data From Materials Project: {formula:LiZnN,spaceGroup:F-43m,id:mp-7575} |
| RD_289972329666_000 | computation | Reference Data From Materials Project: {formula:TlBr,spaceGroup:Pm-3m,id:mp-22875} |
| RD_289986529948_000 | computation | Reference Data From Materials Project: {formula:Ca2SiIr2,spaceGroup:C2/c,id:mp-30312} |
| RD_289992326948_000 | computation | Reference Data From Materials Project: {formula:Mn3VTe2(PO4)6,spaceGroup:R3,id:mp-782657} |
| RD_290021070523_000 | computation | Reference Data From Materials Project: {formula:NdSiAg,spaceGroup:P6_3/mmc,id:mp-37949} |
| RD_290040126183_000 | computation | Reference Data From Materials Project: {formula:LiCoSbO4,spaceGroup:Imma,id:mp-773544} |
| RD_290042850306_000 | computation | Reference Data From Materials Project: {formula:MgCdAu2,spaceGroup:Fm-3m,id:mp-865150} |
| RD_290046288787_000 | computation | Reference Data From Materials Project: {formula:TiBr2,spaceGroup:P-3m1,id:mp-27785} |
| RD_290089588074_000 | computation | CdSe in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_290090351907_000 | computation | Reference Data From Materials Project: {formula:Na3BiO3,spaceGroup:P-1,id:mp-761090} |
| RD_290114469361_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2(SiO3)3,spaceGroup:Pnma,id:mp-850153} |
| RD_290156973233_000 | computation | Reference Data From Materials Project: {formula:Al2HgSe4,spaceGroup:I-4,id:mp-3038} |
| RD_290159598282_000 | computation | Reference Data From Materials Project: {formula:K2O,spaceGroup:Fm-3m,id:mp-971} |
| RD_290171365815_000 | computation | Reference Data From Materials Project: {formula:KSrNb2O6F,spaceGroup:Immm,id:mp-579086} |
| RD_290174572549_000 | computation | Reference Data From Materials Project: {formula:ZnBi6P2O15,spaceGroup:C2,id:mp-645375} |
| RD_290175373668_000 | computation | Reference Data From Materials Project: {formula:Li4MnH6(S2O9)2,spaceGroup:Pccn,id:mp-778774} |
| RD_290187332183_000 | computation | Reference Data From Materials Project: {formula:Mn3FeSn2(PO4)6,spaceGroup:R3,id:mp-776118} |
| RD_290198997263_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_856478859137_000 and ClusterEnergyAndForces_4atom_Si__TE_856478859137_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_290199461217_000 | computation | Reference Data From Materials Project: {formula:BaSrO2,spaceGroup:P4/mmm,id:mp-753619} |
| RD_290204580079_000 | computation | HZr in AFLOW crystal prototype A2B_tI6_139_d_a (ThH2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_290210787375_000 | computation | Reference Data From Materials Project: {formula:Li2Co4O5,spaceGroup:Cm,id:mp-690530} |
| RD_290214745677_000 | computation | Reference Data From Materials Project: {formula:NaAg(NO2)2,spaceGroup:F222,id:mp-554048} |
| RD_290234175565_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-779178} |
| RD_290236436614_000 | computation | Reference Data From Materials Project: {formula:Hf9BMo4,spaceGroup:P6_3/mmc,id:mp-18024} |
| RD_290254540449_000 | computation | Reference Data From Materials Project: {formula:KHo2Cu(MoO4)4,spaceGroup:Cc,id:mp-699660} |
| RD_290256747651_000 | computation | Reference Data From Materials Project: {formula:Ba4PrMn3O12,spaceGroup:R-3m,id:mp-565443} |
| RD_290261476649_000 | computation | Reference Data From Materials Project: {formula:Li(Co3P2)2,spaceGroup:P-6m2,id:mp-8864} |
| RD_290287323990_000 | computation | Reference Data From Materials Project: {formula:LiV3O5F,spaceGroup:P1,id:mp-765532} |
| RD_290302039467_000 | computation | Reference Data From Materials Project: {formula:Al2Si2H4O9,spaceGroup:P1,id:mp-695878} |
| RD_290324134440_000 | computation | Reference Data From Materials Project: {formula:Ce4Si4N7ClO3,spaceGroup:P2_12_12_1,id:mp-677082} |
| RD_290328802514_000 | computation | Reference Data From Materials Project: {formula:BiTe,spaceGroup:Fm-3m,id:mp-567362} |
| RD_290368564142_000 | computation | Reference Data From Materials Project: {formula:Li24Mn11CrO36,spaceGroup:C2,id:mp-770669} |
| RD_290394797892_000 | computation | Vacancy Diffusion Properties from DFT Calculation: W, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-8641) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_290402305318_000 | computation | Reference Data From Materials Project: {formula:KTiP2O7,spaceGroup:P2_1/c,id:mp-17234} |
| RD_290433186882_000 | computation | Reference Data From Materials Project: {formula:Mn2P,spaceGroup:P-62m,id:mp-1849} |
| RD_290434713459_000 | computation | Reference Data From Materials Project: {formula:Al(BH4)3,spaceGroup:P2_1cn,id:mp-569787} |
| RD_290467487385_000 | computation | Reference Data From Materials Project: {formula:Zn2P3H19C4(NO6)2,spaceGroup:P-1,id:mp-535004} |
| RD_290483115834_000 | computation | Reference Data From Materials Project: {formula:NdCuO2,spaceGroup:R-3m,id:mp-4886} |
| RD_290483269934_000 | computation | Reference Data From Materials Project: {formula:TiIr3,spaceGroup:Pm-3m,id:mp-1089} |
| RD_290484466443_000 | computation | Reference Data From Materials Project: {formula:Ca2FeSbO6,spaceGroup:P2_1/c,id:mp-24970} |
| RD_290494735787_000 | computation | Reference Data From Materials Project: {formula:V4S9Br4,spaceGroup:P4/nmm,id:mp-559911} |
| RD_290498232437_000 | computation | Reference Data From Materials Project: {formula:Fe3O5F,spaceGroup:Pn2_1m,id:mp-778516} |
| RD_290531562810_000 | computation | Reference Data From Materials Project: {formula:HoB4,spaceGroup:P4/mbm,id:mp-569281} |
| RD_290567071615_000 | computation | Reference Data From Materials Project: {formula:CsNaSnF6,spaceGroup:Pcnb,id:mp-14380} |
| RD_290580831976_000 | computation | Reference Data From Materials Project: {formula:K2Na3SiP3,spaceGroup:Pmcn,id:mp-541694} |
| RD_290584838002_000 | computation | Reference Data From Materials Project: {formula:RbCu3S2,spaceGroup:C2/m,id:mp-10985} |
| RD_290588817759_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:P6/mmm,id:mp-715590} |
| RD_290606332421_000 | computation | Reference Data From Materials Project: {formula:Ti(SeO3)2,spaceGroup:P2_1/c,id:mp-29260} |
| RD_290617760558_000 | computation | Reference Data From Materials Project: {formula:Er2InAg,spaceGroup:Fm-3m,id:mp-866004} |
| RD_290623651590_000 | computation | Reference Data From Materials Project: {formula:Mn2Ge,spaceGroup:P6_3/mmc,id:mp-20473} |
| RD_290633212843_000 | computation | Reference Data From Materials Project: {formula:K2USO7F2,spaceGroup:P2_1/c,id:mp-867935} |
| RD_290642168524_000 | computation | Reference Data From Materials Project: {formula:LiVPO5,spaceGroup:C2/m,id:mp-763545} |
| RD_290643435765_000 | computation | Reference Data From Materials Project: {formula:Li12Fe5O16,spaceGroup:P1,id:mp-765606} |
| RD_290660695363_000 | computation | Reference Data From Materials Project: {formula:Nb3AgO8,spaceGroup:Imcb,id:mp-16837} |
| RD_290670633993_000 | computation | Reference Data From Materials Project: {formula:Cs2WCl6,spaceGroup:Fm-3m,id:mp-30234} |
| RD_290674189291_000 | computation | Reference Data From Materials Project: {formula:IClOF,spaceGroup:P2_1/c,id:mp-558330} |
| RD_290681884127_000 | computation | Reference Data From Materials Project: {formula:P2O5,spaceGroup:F2dd,id:mp-2452} |
| RD_290721040698_000 | computation | CuMg 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_290725290685_000 | computation | Reference Data From Materials Project: {formula:NbSe2,spaceGroup:P-6m2,id:mp-571270} |
| RD_290732247963_000 | computation | Reference Data From Materials Project: {formula:BaV4As4O19,spaceGroup:Pmcn,id:mp-579757} |
| RD_290773988605_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:R-3m,id:mp-569517} |
| RD_290782220024_000 | computation | Reference Data From Materials Project: {formula:Li2SiO3,spaceGroup:Ccm2_1,id:mp-5012} |
| RD_290793613597_000 | computation | Reference Data From Materials Project: {formula:Li12Mg3Si4,spaceGroup:I-43d,id:mp-8331} |
| RD_290828724046_000 | computation | Reference Data From Materials Project: {formula:HgH12C2(Br2N3)2,spaceGroup:C2/c,id:mp-23835} |
| RD_290870631147_000 | computation | Reference Data From Materials Project: {formula:PuGe3,spaceGroup:Pm-3m,id:mp-21484} |
| RD_290876980101_000 | computation | Reference Data From Materials Project: {formula:BiOF,spaceGroup:P2_1/c,id:mp-759750} |
| RD_290894568289_000 | computation | Reference Data From Materials Project: {formula:Li4Mo5O17,spaceGroup:P-1,id:mp-562247} |
| RD_290896694217_000 | computation | Reference Data From Materials Project: {formula:Y(SiOs)2,spaceGroup:I4/mmm,id:mp-567749} |
| RD_290897832922_000 | computation | Reference Data From Materials Project: {formula:NaClO4,spaceGroup:F-43m,id:mp-546118} |
| RD_290897869739_000 | computation | Reference Data From Materials Project: {formula:V3OF11,spaceGroup:P2_1,id:mp-780323} |
| RD_290902197658_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_290903278564_000 | computation | Reference Data From Materials Project: {formula:Sr3Fe2O5,spaceGroup:Immm,id:mp-19218} |
| RD_290918184029_000 | computation | Reference Data From Materials Project: {formula:Na4TeO5,spaceGroup:P-1,id:mp-15391} |
| RD_290919952260_000 | computation | Reference Data From Materials Project: {formula:Cs3Ga2F9,spaceGroup:P6_3cm,id:mp-556103} |
| RD_290923039833_000 | computation | Reference Data From Materials Project: {formula:NdAl4Ge2Au,spaceGroup:R-3m,id:mp-12018} |
| RD_290928711826_000 | computation | Reference Data From Materials Project: {formula:Li4CoO4,spaceGroup:Pc,id:mp-763322} |
| RD_290958721585_000 | computation | Reference Data From Materials Project: {formula:Y2O3,spaceGroup:P-3m1,id:mp-13061} |
| RD_290960077507_000 | computation | Reference Data From Materials Project: {formula:TiFe2Sn,spaceGroup:Fm-3m,id:mp-19963} |
| RD_290971014171_000 | computation | Reference Data From Materials Project: {formula:Li3Ag,spaceGroup:Fm-3m,id:mp-865875} |
| RD_290977356549_000 | computation | Reference Data From Materials Project: {formula:PaRh3,spaceGroup:Pm-3m,id:mp-30825} |
| RD_290984985942_000 | computation | Reference Data From Materials Project: {formula:SnPS3,spaceGroup:Pc,id:mp-13923} |
| RD_291007123447_000 | computation | Reference Data From Materials Project: {formula:Li2CrP4(H2O3)6,spaceGroup:P2_1/m,id:mp-779945} |
| RD_291009487452_000 | computation | Reference Data From Materials Project: {formula:Mn6AgP7O24,spaceGroup:P2_1/m,id:mp-19589} |
| RD_291010722230_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_291019740909_000 | computation | Reference Data From Materials Project: {formula:Ce2Mo2C3,spaceGroup:C2/m,id:mp-13263} |
| RD_291044260440_000 | computation | Reference Data From Materials Project: {formula:K6Mo10O33,spaceGroup:P1,id:mp-583414} |
| RD_291060678698_000 | computation | Reference Data From Materials Project: {formula:In3Pd2,spaceGroup:P-3m1,id:mp-510437} |
| RD_291073934731_000 | computation | Reference Data From Materials Project: {formula:Y(BO2)3,spaceGroup:Pca2_1,id:mp-768887} |
| RD_291084582615_000 | computation | Reference Data From Materials Project: {formula:Na3Ca18Fe(PO4)14,spaceGroup:P1,id:mp-743773} |
| RD_291104443357_000 | computation | Reference Data From Materials Project: {formula:AcBiAu2,spaceGroup:Fm-3m,id:mp-866016} |
| RD_291112628366_000 | computation | Reference Data From Materials Project: {formula:Lu2RuIr,spaceGroup:Fm-3m,id:mp-865321} |
| RD_291120896802_000 | computation | Reference Data From Materials Project: {formula:LiVCO4,spaceGroup:P2_1/c,id:mp-767565} |
| RD_291132802515_000 | computation | Reference Data From Materials Project: {formula:LiCoH24C8(N2O3)4,spaceGroup:P-3m1,id:mp-600348} |
| RD_291133683968_000 | computation | Reference Data From Materials Project: {formula:TlBSe3,spaceGroup:Cc,id:mp-29959} |
| RD_291136611677_000 | computation | Reference Data From Materials Project: {formula:PrSb,spaceGroup:Fm-3m,id:mp-1785} |
| RD_291144989126_000 | computation | Reference Data From Materials Project: {formula:K3PS4,spaceGroup:Pbnm,id:mp-17989} |
| RD_291155576874_000 | computation | Reference Data From Materials Project: {formula:CeF3,spaceGroup:P6_3/mmc,id:mp-557720} |
| RD_291163793155_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_291165406759_000 | computation | Reference Data From Materials Project: {formula:Li2Cr4O13,spaceGroup:P-1,id:mp-781054} |
| RD_291166914396_000 | computation | Reference Data From Materials Project: {formula:TlF,spaceGroup:C2me,id:mp-558134} |
| RD_291168219945_000 | computation | MgNd in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_291177165142_000 | computation | Reference Data From Materials Project: {formula:Fe(PO3)4,spaceGroup:C2/m,id:mp-31874} |
| RD_291187831735_000 | computation | Reference Data From Materials Project: {formula:KBr,spaceGroup:Fm-3m,id:mp-23251} |
| RD_291198330257_000 | computation | Reference Data From Materials Project: {formula:BSBr,spaceGroup:P2_1/c,id:mp-555279} |
| RD_291198760375_000 | computation | Reference Data From Materials Project: {formula:KHgC3(SN)3,spaceGroup:P2_1/c,id:mp-622196} |
| RD_291199250375_000 | computation | Reference Data From Materials Project: {formula:U5Ge3,spaceGroup:P6_3/mcm,id:mp-622345} |
| RD_291207444931_000 | computation | Reference Data From Materials Project: {formula:NbRu3C,spaceGroup:Pm-3m,id:mp-22351} |
| RD_291219846960_000 | computation | Reference Data From Materials Project: {formula:Sr(GdS2)2,spaceGroup:I-42d,id:mp-37183} |
| RD_291227099740_000 | computation | Reference Data From Materials Project: {formula:Ba2UCoO6,spaceGroup:Fm-3m,id:mp-24858} |
| RD_291233074677_000 | computation | Reference Data From Materials Project: {formula:LiV(CO3)2,spaceGroup:P-1,id:mp-763132} |
| RD_291259916361_000 | computation | Reference Data From Materials Project: {formula:Na2CdPb,spaceGroup:F-43m,id:mp-20389} |
| RD_291262362062_000 | computation | Reference Data From Materials Project: {formula:Tb5Tl3,spaceGroup:P6_3/mcm,id:mp-30879} |
| RD_291274082902_000 | computation | Reference Data From Materials Project: {formula:YAs,spaceGroup:Fm-3m,id:mp-933} |
| RD_291277485950_000 | computation | OSi in AFLOW crystal prototype A2B_tI12_122_d_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_291280753608_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P2_1/c,id:mp-767875} |
| RD_291282440252_000 | computation | Reference Data From Materials Project: {formula:Li4V3Fe3(WO8)2,spaceGroup:Cm,id:mp-770521} |
| RD_291283418449_000 | computation | MgO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_291312343586_000 | computation | Reference Data From Materials Project: {formula:LiV8F33,spaceGroup:P31c,id:mp-781739} |
| RD_291317328171_000 | computation | Reference Data From Materials Project: {formula:Ag2GeS3,spaceGroup:Cmc2_1,id:mp-9900} |
| RD_291324566939_000 | computation | MnO in AFLOW crystal prototype AB2_tP6_136_a_f (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_291332457815_000 | computation | Reference Data From Materials Project: {formula:DyGeAu,spaceGroup:P6_3mc,id:mp-22149} |
| RD_291332665814_000 | computation | Reference Data From Materials Project: {formula:BaAs2Pd,spaceGroup:Cmcm,id:mp-9767} |
| RD_291345694308_000 | computation | Reference Data From Materials Project: {formula:CoGe,spaceGroup:P2_13,id:mp-10692} |
| RD_291347427176_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2O7,spaceGroup:P2_1/c,id:mp-772586} |
| RD_291354181380_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_341549139628_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_341549139628_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_291356334992_000 | computation | Reference Data From Materials Project: {formula:SmCrO3,spaceGroup:Pm-3m,id:mp-19257} |
| RD_291361045751_000 | computation | Reference Data From Materials Project: {formula:Cs2Zr(Si2O5)3,spaceGroup:C2/m,id:mp-581877} |
| RD_291361817657_000 | computation | Reference Data From Materials Project: {formula:H2CN2,spaceGroup:P2_1/c,id:mp-30094} |
| RD_291369473505_000 | computation | Reference Data From Materials Project: {formula:ScB2,spaceGroup:P6/mmm,id:mp-2252} |
| RD_291376221236_000 | computation | Reference Data From Materials Project: {formula:LaSmI4,spaceGroup:C2/c,id:mp-570477} |
| RD_291398102077_000 | computation | Reference Data From Materials Project: {formula:Li8CrO6,spaceGroup:R-3,id:mp-770582} |
| RD_291412437936_000 | computation | Reference Data From Materials Project: {formula:AlBiCl6,spaceGroup:P2_1/c,id:mp-672273} |
| RD_291419348050_000 | computation | Reference Data From Materials Project: {formula:Cr4P7O24,spaceGroup:P-1,id:mp-585323} |
| RD_291423898305_000 | computation | Reference Data From Materials Project: {formula:LiCr(SiO3)2,spaceGroup:P2_1/c,id:mp-510529} |
| RD_291427796509_000 | computation | Reference Data From Materials Project: {formula:LuZr3F15,spaceGroup:P-1,id:mp-531792} |
| RD_291430672336_000 | computation | Reference Data From Materials Project: {formula:Ba3NaIr2O9,spaceGroup:P6_3/mmc,id:mp-21876} |
| RD_291430717955_000 | computation | HV in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_291436754555_000 | computation | Reference Data From Materials Project: {formula:GeBi2O5,spaceGroup:Ccm2_1,id:mp-23446} |
| RD_291445654035_000 | computation | Reference Data From Materials Project: {formula:Tm2ZnTc,spaceGroup:Fm-3m,id:mp-865401} |
| RD_291465990531_000 | computation | Reference Data From Materials Project: {formula:Sb2Pd5,spaceGroup:P6_3cm,id:mp-569451} |
| RD_291469669744_000 | computation | Reference Data From Materials Project: {formula:TlSnF3,spaceGroup:Cc,id:mp-676130} |
| RD_291475321324_000 | computation | Reference Data From Materials Project: {formula:Pt4(O3F8)3,spaceGroup:P1,id:mp-675449} |
| RD_291475416812_000 | computation | Reference Data From Materials Project: {formula:ScGaO3,spaceGroup:P6_3cm,id:mp-769079} |
| RD_291477007491_000 | computation | Surface energy for the {110} plane of fcc Al at zero temperature computed using density functional theory (DFT) by Vitos et al. (1998). |
| RD_291510444349_000 | computation | Reference Data From Materials Project: {formula:RbSnIO6,spaceGroup:P6_322,id:mp-554199} |
| RD_291512940759_000 | computation | Reference Data From Materials Project: {formula:CeTh9O20,spaceGroup:P-1,id:mp-760080} |
| RD_291513579858_000 | computation | Reference Data From Materials Project: {formula:Tm2ZnOs,spaceGroup:Fm-3m,id:mp-865236} |
| RD_291515450139_000 | computation | Reference Data From Materials Project: {formula:LuTiO3,spaceGroup:Pbnm,id:mp-754231} |
| RD_291515916203_000 | computation | Reference Data From Materials Project: {formula:Li2TiCr2O6,spaceGroup:Ccme,id:mp-767334} |
| RD_291516340426_000 | computation | Reference Data From Materials Project: {formula:K2ZnCl4,spaceGroup:P2_1cn,id:mp-647575} |
| RD_291524031011_000 | computation | Reference Data From Materials Project: {formula:ZrRu,spaceGroup:Pm-3m,id:mp-214} |
| RD_291536956288_000 | computation | Reference Data From Materials Project: {formula:Ga2Te3(HO2)6,spaceGroup:R3c,id:mp-543040} |
| RD_291547957819_000 | computation | Reference Data From Materials Project: {formula:YbAl7Au3,spaceGroup:R-3c,id:mp-16625} |
| RD_291554887554_000 | computation | Reference Data From Materials Project: {formula:ScIr2,spaceGroup:Fd-3m,id:mp-2263} |
| RD_291563081705_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_291577114214_000 | computation | Reference Data From Materials Project: {formula:AlCu3,spaceGroup:Fm-3m,id:mp-12777} |
| RD_291604495624_000 | computation | Reference Data From Materials Project: {formula:Cs2Cr(NO3)5,spaceGroup:P3_221,id:mp-565644} |
| RD_291610607547_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_519582389629_000 and ClusterEnergyAndForces_3atom_Si__TE_519582389629_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_291621289093_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_291628762480_000 | computation | Reference Data From Materials Project: {formula:Ba3Ga2(Ge2O7)2,spaceGroup:P321,id:mp-554139} |
| RD_291670409041_000 | computation | Reference Data From Materials Project: {formula:Be2Cu,spaceGroup:Fd-3m,id:mp-2031} |
| RD_291670814600_000 | computation | Reference Data From Materials Project: {formula:MgS,spaceGroup:F-43m,id:mp-13032} |
| RD_291672819276_000 | computation | Reference Data From Materials Project: {formula:AlFeRh2,spaceGroup:Fm-3m,id:mp-861953} |
| RD_291682973575_000 | computation | Reference Data From Materials Project: {formula:Ho2SO2,spaceGroup:P-3m1,id:mp-12670} |
| RD_291688918996_000 | computation | Reference Data From Materials Project: {formula:Na4Ti5O12,spaceGroup:P-3,id:mp-555678} |
| RD_291694490505_000 | computation | AgO in AFLOW crystal prototype A2B_cP6_224_b_a (Cuprite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_291726034230_000 | computation | Reference Data From Materials Project: {formula:PrPb3,spaceGroup:Pm-3m,id:mp-20939} |
| RD_291736407755_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_291755505269_000 | computation | Reference Data From Materials Project: {formula:YCu,spaceGroup:Pm-3m,id:mp-712} |
| RD_291771971700_000 | computation | Reference Data From Materials Project: {formula:Zr5Sn3O,spaceGroup:P6_3/mcm,id:mp-779662} |
| RD_291774333357_000 | computation | Reference Data From Materials Project: {formula:TaRu,spaceGroup:Pm-3m,id:mp-12110} |
| RD_291791504963_000 | computation | Reference Data From Materials Project: {formula:Dy2WO6,spaceGroup:P2_12_12_1,id:mp-770570} |
| RD_291812242705_000 | computation | Reference Data From Materials Project: {formula:SrSbAu,spaceGroup:P6_3/mmc,id:mp-11815} |
| RD_291818756327_000 | computation | Reference Data From Materials Project: {formula:PdSCl,spaceGroup:P2_1/c,id:mp-560901} |
| RD_291870666996_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_291875569708_000 | computation | Reference Data From Materials Project: {formula:Co3(OF2)2,spaceGroup:C2/m,id:mp-764042} |
| RD_291896296311_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P6_1,id:mp-851062} |
| RD_291909067231_000 | computation | Reference Data From Materials Project: {formula:BaMnF4,spaceGroup:Ccm2_1,id:mp-556850} |
| RD_291911920467_000 | computation | Reference Data From Materials Project: {formula:B3Ru7,spaceGroup:P6_3mc,id:mp-17535} |
| RD_291913182872_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-624406} |
| RD_291968480730_000 | computation | Reference Data From Materials Project: {formula:P4S9,spaceGroup:P2_1/c,id:mp-542630} |
| RD_291985744200_000 | computation | Reference Data From Materials Project: {formula:VF5,spaceGroup:P2_1/c,id:mp-765949} |
| RD_291986529699_000 | computation | Reference Data From Materials Project: {formula:Sm(GeRu)2,spaceGroup:I4/mmm,id:mp-21224} |
| RD_291997764137_000 | computation | Reference Data From Materials Project: {formula:Cs2Na4Si12Cu2H4O31,spaceGroup:C2/c,id:mp-709921} |
| RD_292011914942_000 | computation | Y 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_292046329756_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_292048552734_000 | computation | Reference Data From Materials Project: {formula:Na3Nd14(RuO6)6,spaceGroup:R-3c,id:mp-555804} |
| RD_292050962696_000 | computation | Reference Data From Materials Project: {formula:K2CaCu(NO2)6,spaceGroup:Fmmm,id:mp-7680} |
| RD_292052267762_000 | computation | Reference Data From Materials Project: {formula:AgClO3,spaceGroup:P2_13,id:mp-775761} |
| RD_292082293567_000 | computation | Reference Data From Materials Project: {formula:Lu2TeO6,spaceGroup:C2/c,id:mp-771566} |
| RD_292082294487_000 | computation | Reference Data From Materials Project: {formula:NaAg3S2,spaceGroup:Fd-3m,id:mp-16992} |
| RD_292095457252_000 | computation | Reference Data From Materials Project: {formula:K9Fe2Se7,spaceGroup:P2_13,id:mp-21960} |
| RD_292104155080_000 | computation | Reference Data From Materials Project: {formula:InAs,spaceGroup:Fm-3m,id:mp-21391} |
| RD_292112701090_000 | computation | Reference Data From Materials Project: {formula:Rb2CrF6,spaceGroup:Fm-3m,id:mp-560562} |
| RD_292124775272_000 | computation | Reference Data From Materials Project: {formula:V2O3,spaceGroup:Cc,id:mp-553955} |
| RD_292167395536_000 | computation | Reference Data From Materials Project: {formula:TbTlSe2,spaceGroup:R-3m,id:mp-569507} |
| RD_292193122342_000 | computation | Reference Data From Materials Project: {formula:ThRh2,spaceGroup:P6_3/mmc,id:mp-568337} |
| RD_292209991472_000 | computation | Reference Data From Materials Project: {formula:SbIr,spaceGroup:P6_3/mmc,id:mp-10125} |
| RD_292221316765_000 | computation | Reference Data From Materials Project: {formula:V7(WO5)6,spaceGroup:P1,id:mp-774948} |
| RD_292227214195_000 | computation | Reference Data From Materials Project: {formula:Ba(CdSb)2,spaceGroup:P-3m1,id:mp-8150} |
| RD_292228939818_000 | computation | Reference Data From Materials Project: {formula:Fe3PtN,spaceGroup:Pm-3m,id:mp-579496} |
| RD_292233033363_000 | computation | Reference Data From Materials Project: {formula:Sb2Mo10O31,spaceGroup:P2cm,id:mp-609510} |
| RD_292241379737_000 | computation | Reference Data From Materials Project: {formula:Li2H2BrN,spaceGroup:Pnma,id:mp-703306} |
| RD_292273382339_000 | computation | Reference Data From Materials Project: {formula:Al6SnTe10,spaceGroup:P3_121,id:mp-530331} |
| RD_292291087546_000 | computation | Reference Data From Materials Project: {formula:Y2RuPd,spaceGroup:Fm-3m,id:mp-866166} |
| RD_292317483403_000 | computation | Reference Data From Materials Project: {formula:HfBrN,spaceGroup:R-3m,id:mp-30302} |
| RD_292321234641_000 | computation | Reference Data From Materials Project: {formula:MgH8SO8,spaceGroup:P2_1/c,id:mp-24397} |
| RD_292323412302_000 | computation | Reference Data From Materials Project: {formula:BaNaP3H3(NO2)3,spaceGroup:C2/m,id:mp-866302} |
| RD_292347259191_000 | computation | Reference Data From Materials Project: {formula:Li2BiAsCO7,spaceGroup:P2_1/m,id:mp-772155} |
| RD_292379581798_000 | computation | Reference Data From Materials Project: {formula:Mg3(AsO4)2,spaceGroup:P1,id:mp-675309} |
| RD_292387351031_000 | computation | FeN in AFLOW crystal prototype A8B_tI18_139_deh_a (metal-nitride; Fe16N2, ICSD #41953). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_292444430555_000 | computation | Reference Data From Materials Project: {formula:ScTlS2,spaceGroup:P6_3/mmc,id:mp-13312} |
| RD_292453584534_000 | computation | Reference Data From Materials Project: {formula:GdMg2Ag,spaceGroup:Fm-3m,id:mp-20149} |
| RD_292472167073_000 | computation | Reference Data From Materials Project: {formula:Li4Nb3Co3(TeO8)2,spaceGroup:Cm,id:mp-775693} |
| RD_292479604221_000 | computation | Reference Data From Materials Project: {formula:Cs2Hg6S7,spaceGroup:P4_2nm,id:mp-17905} |
| RD_292491409688_000 | computation | Reference Data From Materials Project: {formula:Sn2P2O7,spaceGroup:C2/c,id:mp-755619} |
| RD_292531159425_000 | computation | Reference Data From Materials Project: {formula:MnSiIr,spaceGroup:Pmnb,id:mp-21851} |
| RD_292531903509_000 | computation | Reference Data From Materials Project: {formula:Co2Si,spaceGroup:Pmnb,id:mp-19905} |
| RD_292533415999_000 | computation | Reference Data From Materials Project: {formula:Ba2Ti11O24,spaceGroup:P1,id:mp-768357} |
| RD_292546151644_000 | computation | Reference Data From Materials Project: {formula:Ho2Co12P7,spaceGroup:P-6,id:mp-3706} |
| RD_292555308060_000 | computation | Reference Data From Materials Project: {formula:LiFe2F5,spaceGroup:C2/c,id:mp-778405} |
| RD_292568075439_000 | computation | Reference Data From Materials Project: {formula:Al2FeO4,spaceGroup:P3m1,id:mp-706250} |
| RD_292573844796_000 | computation | Reference Data From Materials Project: {formula:NaTi4O8,spaceGroup:P1,id:mp-760217} |
| RD_292574868589_000 | computation | Reference Data From Materials Project: {formula:LiBi2(PO4)3,spaceGroup:C2/c,id:mp-540013} |
| RD_292583624827_000 | computation | Reference Data From Materials Project: {formula:Hf2CoIr,spaceGroup:Fm-3m,id:mp-864835} |
| RD_292597508738_000 | computation | Reference Data From Materials Project: {formula:LiVS2,spaceGroup:P-3m1,id:mp-7543} |
| RD_292610047030_000 | computation | Reference Data From Materials Project: {formula:EuAgAu2,spaceGroup:Fm-3m,id:mp-865013} |
| RD_292619201862_000 | computation | Reference Data From Materials Project: {formula:Li8Al3Si5,spaceGroup:P-43m,id:mp-30134} |
| RD_292619982330_000 | computation | Reference Data From Materials Project: {formula:TiBr3,spaceGroup:R-3,id:mp-571065} |
| RD_292623058190_000 | computation | Reference Data From Materials Project: {formula:InSn2Br5,spaceGroup:I4/mcm,id:mp-23507} |
| RD_292623155576_000 | computation | Reference Data From Materials Project: {formula:Sr(AlCl4)2,spaceGroup:Pcab,id:mp-568995} |
| RD_292625777395_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_292633355265_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_674644146893_000 and ClusterEnergyAndForces_4atom_Si__TE_674644146893_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_292663145745_000 | computation | Reference Data From Materials Project: {formula:EuGa2,spaceGroup:P6/mmm,id:mp-21168} |
| RD_292675066720_000 | computation | Reference Data From Materials Project: {formula:BaNaP,spaceGroup:P-62m,id:mp-9732} |
| RD_292720812016_000 | computation | Reference Data From Materials Project: {formula:Dy3Si3O10F,spaceGroup:P2_1/c,id:mp-16164} |
| RD_292721317085_000 | computation | Reference Data From Materials Project: {formula:TbSi2,spaceGroup:P6/mmm,id:mp-1535} |
| RD_292747034722_000 | computation | Reference Data From Materials Project: {formula:Zn(IO3)2,spaceGroup:P2_1,id:mp-646925} |
| RD_292754735843_000 | computation | Reference Data From Materials Project: {formula:Mn(PtO2)3,spaceGroup:Cmmm,id:mp-18971} |
| RD_292764978428_000 | computation | Reference Data From Materials Project: {formula:SrSnO3,spaceGroup:Pm-3m,id:mp-546973} |
| RD_292778159208_000 | computation | Reference Data From Materials Project: {formula:Ho3Co,spaceGroup:Pbnm,id:mp-622565} |
| RD_292782979028_000 | computation | Reference Data From Materials Project: {formula:ThGe2,spaceGroup:Cmmm,id:mp-16371} |
| RD_292785367824_000 | computation | Reference Data From Materials Project: {formula:CuH4(ClO)2,spaceGroup:Pncm,id:mp-23875} |
| RD_292791725436_000 | computation | FeW in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_292792483812_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:Pmnb,id:mp-866539} |
| RD_292798284865_000 | computation | Reference Data From Materials Project: {formula:LuMnSi,spaceGroup:Pmnb,id:mp-19967} |
| RD_292807008210_000 | computation | Reference Data From Materials Project: {formula:Li2Co3NiO8,spaceGroup:C2/m,id:mp-779977} |
| RD_292810990500_000 | computation | Se in AFLOW crystal prototype A_hP3_152_a (gammaSe). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_292815734482_000 | computation | Reference Data From Materials Project: {formula:Ca3PCl3,spaceGroup:Pm-3m,id:mp-29342} |
| RD_292821081352_000 | computation | Reference Data From Materials Project: {formula:NdCoC2,spaceGroup:Cc,id:mp-8761} |
| RD_292841824525_000 | computation | Reference Data From Materials Project: {formula:SrAgSb,spaceGroup:P6_3/mmc,id:mp-11217} |
| RD_292855081855_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pnma,id:mp-868286} |
| RD_292856911329_000 | computation | Reference Data From Materials Project: {formula:BeAu,spaceGroup:P2_13,id:mp-30365} |
| RD_292865121843_000 | computation | Reference Data From Materials Project: {formula:BaSi2,spaceGroup:P4_332,id:mp-7275} |
| RD_292866204958_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-764466} |
| RD_292908092503_000 | computation | Nb 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_292935374339_000 | computation | Reference Data From Materials Project: {formula:Sb3PO7,spaceGroup:Cm,id:mp-766885} |
| RD_292949888467_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2(PO4)3,spaceGroup:C2,id:mp-31681} |
| RD_292950782121_000 | computation | Reference Data From Materials Project: {formula:KCu4(PO4)3,spaceGroup:P-1,id:mp-559343} |
| RD_292960898858_000 | computation | Reference Data From Materials Project: {formula:K2V3P4O17,spaceGroup:P2_1cn,id:mp-578934} |
| RD_292988246713_000 | computation | Reference Data From Materials Project: {formula:Fe7O8,spaceGroup:Fm-3m,id:mp-32939} |
| RD_292999320898_000 | computation | Reference Data From Materials Project: {formula:BaCa2C2(O3F)2,spaceGroup:Ccmm,id:mp-560303} |
| RD_293054798335_000 | computation | Reference Data From Materials Project: {formula:NaCoP2HO7,spaceGroup:P1,id:mp-698706} |
| RD_293079415347_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_293084233859_000 | computation | Reference Data From Materials Project: {formula:Li3Fe5O12,spaceGroup:P1,id:mp-762739} |
| RD_293102404692_000 | computation | Reference Data From Materials Project: {formula:TbCu(WO4)2,spaceGroup:P-1,id:mp-565849} |
| RD_293111351353_000 | computation | Reference Data From Materials Project: {formula:LiCd2Pt,spaceGroup:Fm-3m,id:mp-867206} |
| RD_293113889509_000 | computation | Reference Data From Materials Project: {formula:Na2W2O7,spaceGroup:Ccm2_1,id:mp-25179} |
| RD_293119037634_000 | computation | Reference Data From Materials Project: {formula:SnHg7(As2I3)2,spaceGroup:P2_13,id:mp-571478} |
| RD_293131236596_000 | computation | Reference Data From Materials Project: {formula:Th2S3,spaceGroup:Pmnb,id:mp-20163} |
| RD_293142688856_000 | computation | MgY in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_293149673636_000 | computation | Reference Data From Materials Project: {formula:LiMn9Se10,spaceGroup:P-1,id:mp-676780} |
| RD_293153114266_000 | computation | Reference Data From Materials Project: {formula:In2Ag2GeS6,spaceGroup:Cc,id:mp-560386} |
| RD_293156482751_000 | computation | Reference Data From Materials Project: {formula:Fe5O3F7,spaceGroup:Pm,id:mp-778034} |
| RD_293158868186_000 | computation | Reference Data From Materials Project: {formula:In,spaceGroup:Fm-3m,id:mp-85} |
| RD_293190724395_000 | computation | Reference Data From Materials Project: {formula:NaCS(OF)3,spaceGroup:P1,id:mp-695305} |
| RD_293208687078_000 | computation | Reference Data From Materials Project: {formula:Na7Co3O8,spaceGroup:P-1,id:mp-776669} |
| RD_293213192845_000 | computation | Reference Data From Materials Project: {formula:Zr2In5Ni,spaceGroup:P4_2/mnm,id:mp-602268} |
| RD_293221013035_000 | computation | Reference Data From Materials Project: {formula:NaIn(MoO4)2,spaceGroup:P-1,id:mp-651301} |
| RD_293223674672_000 | computation | Reference Data From Materials Project: {formula:ScHg3,spaceGroup:P6_3/mmc,id:mp-30722} |
| RD_293236411051_000 | computation | Reference Data From Materials Project: {formula:NdIr5,spaceGroup:P6/mmm,id:mp-569264} |
| RD_293251223362_000 | computation | Reference Data From Materials Project: {formula:Pr3GePO9,spaceGroup:P2_1/c,id:mp-14328} |
| RD_293271575435_000 | computation | Reference Data From Materials Project: {formula:EuMgGe,spaceGroup:Pnma,id:mp-867152} |
| RD_293280299209_000 | computation | Reference Data From Materials Project: {formula:BiXeF9,spaceGroup:P-1,id:mp-555132} |
| RD_293293726182_000 | computation | Reference Data From Materials Project: {formula:EuKPSe4,spaceGroup:P2_1/m,id:mp-10382} |
| RD_293299288676_000 | computation | Reference Data From Materials Project: {formula:Ca5Ti3NbAl(SiO5)5,spaceGroup:P-1,id:mp-720340} |
| RD_293334410439_000 | computation | Reference Data From Materials Project: {formula:Pr2ZnRu,spaceGroup:Fm-3m,id:mp-861506} |
| RD_293347852901_000 | computation | Reference Data From Materials Project: {formula:Ba3AlF9,spaceGroup:Pmcn,id:mp-28642} |
| RD_293372046565_000 | computation | Reference Data From Materials Project: {formula:La2SmS4,spaceGroup:I-42d,id:mp-37386} |
| RD_293383745985_000 | computation | Reference Data From Materials Project: {formula:LuCdHg2,spaceGroup:Fm-3m,id:mp-865988} |
| RD_293384424020_000 | computation | Reference Data From Materials Project: {formula:Ni5Sb2,spaceGroup:C2/m,id:mp-2409} |
| RD_293402077717_000 | computation | Reference Data From Materials Project: {formula:Pr20AlSi19N33Cl2O19,spaceGroup:Pm,id:mp-721011} |
| RD_293418447063_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)3,spaceGroup:P2_12_12_1,id:mp-762641} |
| RD_293433825693_000 | computation | Reference Data From Materials Project: {formula:La3AlVS7,spaceGroup:P6_3,id:mp-867967} |
| RD_293439792678_000 | computation | Reference Data From Materials Project: {formula:Sr2Co2O5,spaceGroup:Pnam,id:mp-645208} |
| RD_293440431920_000 | computation | Reference Data From Materials Project: {formula:LiFe2OF5,spaceGroup:Pc,id:mp-777242} |
| RD_293445861833_000 | computation | Reference Data From Materials Project: {formula:CeZnPd,spaceGroup:P-62m,id:mp-13382} |
| RD_293501008151_000 | computation | Reference Data From Materials Project: {formula:Ba2ScCl7,spaceGroup:P2_1/c,id:mp-669476} |
| RD_293501481547_000 | computation | BeO in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_293507252410_000 | computation | Reference Data From Materials Project: {formula:ThSnPt,spaceGroup:F-43m,id:mp-19886} |
| RD_293510708441_000 | computation | Reference Data From Materials Project: {formula:TlCu4S3,spaceGroup:P4/mmm,id:mp-8159} |
| RD_293532944950_000 | computation | Reference Data From Materials Project: {formula:Li2Fe5O5F7,spaceGroup:P1,id:mp-849531} |
| RD_293556464601_000 | computation | Reference Data From Materials Project: {formula:Nd2Zr2O7,spaceGroup:Fd-3m,id:mp-5977} |
| RD_293568127487_000 | computation | Reference Data From Materials Project: {formula:NaVBP2H3O10,spaceGroup:C2/c,id:mp-542218} |
| RD_293576474490_000 | computation | Reference Data From Materials Project: {formula:USe2,spaceGroup:P-62m,id:mp-8591} |
| RD_293607576498_000 | computation | Reference Data From Materials Project: {formula:VH2O3,spaceGroup:C2/c,id:mp-32449} |
| RD_293609249564_000 | computation | Reference Data From Materials Project: {formula:Ag5Te2Cl,spaceGroup:Pnma,id:mp-573465} |
| RD_293609792173_000 | computation | Reference Data From Materials Project: {formula:Ce5AgSe8,spaceGroup:I-4,id:mp-676143} |
| RD_293631617510_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-850256} |
| RD_293635289500_000 | computation | Reference Data From Materials Project: {formula:CoH6(SeO4)2,spaceGroup:P2_1/c,id:mp-744574} |
| RD_293654350133_000 | computation | Reference Data From Materials Project: {formula:NaLa(SeO3)2,spaceGroup:P2_1/c,id:mp-559903} |
| RD_293660014730_000 | computation | Reference Data From Materials Project: {formula:Mg3Cr2(SiO4)3,spaceGroup:Ia-3d,id:mp-19581} |
| RD_293661302900_000 | computation | Reference Data From Materials Project: {formula:CaScSi3HO9,spaceGroup:P-1,id:mp-707027} |
| RD_293662164770_000 | computation | Reference Data From Materials Project: {formula:BaPSe3,spaceGroup:P2_1/c,id:mp-11008} |
| RD_293662833016_000 | computation | Reference Data From Materials Project: {formula:PmLi2In,spaceGroup:Fm-3m,id:mp-862930} |
| RD_293693995631_000 | computation | Reference Data From Materials Project: {formula:Fe2P3O13,spaceGroup:P-1,id:mp-697819} |
| RD_293707999459_000 | computation | Reference Data From Materials Project: {formula:Li2PtO3,spaceGroup:C2,id:mp-531826} |
| RD_293727863944_000 | computation | Reference Data From Materials Project: {formula:Li2VF6,spaceGroup:P-31m,id:mp-766862} |
| RD_293728129735_000 | computation | Reference Data From Materials Project: {formula:Li2VO3,spaceGroup:P-1,id:mp-774192} |
| RD_293728551315_000 | computation | Reference Data From Materials Project: {formula:Rb2MnTe2,spaceGroup:Imcb,id:mp-8720} |
| RD_293745769759_000 | computation | Reference Data From Materials Project: {formula:V5(BO5)2,spaceGroup:Pbam,id:mp-772349} |
| RD_293769136725_000 | computation | Reference Data From Materials Project: {formula:O2,spaceGroup:Fmmm,id:mp-607540} |
| RD_293775258135_000 | computation | Reference Data From Materials Project: {formula:LuNi4Sn,spaceGroup:F-43m,id:mp-568552} |
| RD_293777870741_000 | computation | Reference Data From Materials Project: {formula:CeNi3,spaceGroup:P6_3/mmc,id:mp-580354} |
| RD_293781495839_000 | computation | Reference Data From Materials Project: {formula:Yb2AgSn,spaceGroup:Fm-3m,id:mp-866212} |
| RD_293807550587_000 | computation | Reference Data From Materials Project: {formula:NdAsO4,spaceGroup:I4_1/amd,id:mp-755357} |
| RD_293808245766_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4O3F5,spaceGroup:P1,id:mp-850079} |
| RD_293812982249_000 | computation | Reference Data From Materials Project: {formula:NpO2,spaceGroup:Fm-3m,id:mp-2616} |
| RD_293815294413_000 | computation | Reference Data From Materials Project: {formula:Li3MnV4O12,spaceGroup:P1,id:mp-771987} |
| RD_293827794553_000 | computation | Reference Data From Materials Project: {formula:SmH18(IO3)3,spaceGroup:Pmnm,id:mp-505698} |
| RD_293844960543_000 | computation | Reference Data From Materials Project: {formula:CrCo3H24C6(N10O11)3,spaceGroup:R-3,id:mp-744721} |
| RD_293882251810_000 | computation | Reference Data From Materials Project: {formula:MnSbRu2,spaceGroup:Fm-3m,id:mp-864957} |
| RD_293893017196_000 | computation | Reference Data From Materials Project: {formula:Sr4Re2NiO12,spaceGroup:R-3m,id:mp-32309} |
| RD_293896458406_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Mn4(FeO9)2,spaceGroup:Pb2_1m,id:mp-775551} |
| RD_293906547877_000 | computation | HV in AFLOW crystal prototype AB2_tI24_141_c_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_293910244336_000 | computation | Reference Data From Materials Project: {formula:Tm3Sb5O12,spaceGroup:I-43m,id:mp-768450} |
| RD_293913943247_000 | computation | Reference Data From Materials Project: {formula:Na3(WO3)10,spaceGroup:P2/m,id:mp-36529} |
| RD_293927221222_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3CoO8,spaceGroup:P2/m,id:mp-769741} |
| RD_293931173643_000 | computation | Reference Data From Materials Project: {formula:NdMgAg2,spaceGroup:Fm-3m,id:mp-866074} |
| RD_293938675670_000 | computation | Reference Data From Materials Project: {formula:Sr2HgPb,spaceGroup:Fm-3m,id:mp-867207} |
| RD_293943570605_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-761942} |
| RD_293955939320_000 | computation | Reference Data From Materials Project: {formula:PrB2Ir3,spaceGroup:P6/mmm,id:mp-11594} |
| RD_293975401618_000 | computation | Reference Data From Materials Project: {formula:Ba2DyBiO6,spaceGroup:Fm-3m,id:mp-545659} |
| RD_293975537041_000 | computation | Reference Data From Materials Project: {formula:Li3V2F12,spaceGroup:P2_1/c,id:mp-765854} |
| RD_293979741778_000 | computation | CdSe in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_293982554063_000 | computation | Reference Data From Materials Project: {formula:NaCa2Tl,spaceGroup:Fm-3m,id:mp-865051} |
| RD_293984869457_000 | computation | Reference Data From Materials Project: {formula:LaPO4,spaceGroup:P2_1/c,id:mp-3962} |
| RD_293993431558_000 | computation | Reference Data From Materials Project: {formula:V4GeSe8,spaceGroup:F-43m,id:mp-8689} |
| RD_293997075895_000 | computation | Reference Data From Materials Project: {formula:LiNi2(PO4)3,spaceGroup:C2/m,id:mp-32397} |
| RD_294005051162_000 | computation | Reference Data From Materials Project: {formula:CuH12(BrO6)2,spaceGroup:Pa3,id:mp-740737} |
| RD_294009102319_000 | computation | Zr 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_294050428363_000 | computation | Reference Data From Materials Project: {formula:Ti,spaceGroup:P6/mmm,id:mp-72} |
| RD_294068465868_000 | computation | Reference Data From Materials Project: {formula:HfMn2,spaceGroup:P6_3/mmc,id:mp-11449} |
| RD_294073878473_000 | computation | Reference Data From Materials Project: {formula:BiRh,spaceGroup:P6_3/mmc,id:mp-22868} |
| RD_294076792208_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570165} |
| RD_294100464803_000 | computation | Reference Data From Materials Project: {formula:CaTiSiO5,spaceGroup:C2/c,id:mp-6440} |
| RD_294126637248_000 | computation | Bi in AFLOW crystal prototype A_hR2_166_c (alpha-As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_294127044407_000 | computation | Reference Data From Materials Project: {formula:LaMgZn2,spaceGroup:Fm-3m,id:mp-862662} |
| RD_294154896625_000 | computation | Reference Data From Materials Project: {formula:BaCu2(PO4)2,spaceGroup:P-1,id:mp-654359} |
| RD_294175960360_000 | computation | Reference Data From Materials Project: {formula:CrPO4,spaceGroup:P-1,id:mp-767021} |
| RD_294182624111_000 | computation | Reference Data From Materials Project: {formula:Bi2O3,spaceGroup:I23,id:mp-636934} |
| RD_294186508639_000 | computation | Reference Data From Materials Project: {formula:LiFe2O2F3,spaceGroup:P1,id:mp-779996} |
| RD_294198287047_000 | computation | Reference Data From Materials Project: {formula:VP2O7,spaceGroup:I-42d,id:mp-565555} |
| RD_294221390973_000 | computation | Reference Data From Materials Project: {formula:La(SiIr)2,spaceGroup:I4/mmm,id:mp-3585} |
| RD_294241952241_000 | computation | AlTi in AFLOW crystal prototype AB_tP2_123_a_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_294250030148_000 | computation | Reference Data From Materials Project: {formula:PrClO,spaceGroup:P4/nmm,id:mp-27984} |
| RD_294252030360_000 | computation | Reference Data From Materials Project: {formula:Be22Re,spaceGroup:Fd-3m,id:mp-569364} |
| RD_294260044349_000 | computation | Reference Data From Materials Project: {formula:Na8NiO6,spaceGroup:P6_3cm,id:mp-850444} |
| RD_294261881307_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_294274390066_000 | computation | Reference Data From Materials Project: {formula:MnFeBiO5,spaceGroup:Pmcb,id:mp-617119} |
| RD_294281518710_000 | computation | Reference Data From Materials Project: {formula:Zr2P2O9,spaceGroup:Ccme,id:mp-27132} |
| RD_294287238382_000 | computation | Reference Data From Materials Project: {formula:Rb2SiP4O13,spaceGroup:P-1,id:mp-557355} |
| RD_294305973721_000 | computation | Reference Data From Materials Project: {formula:RbFe(SeO4)2,spaceGroup:P321,id:mp-24948} |
| RD_294315986501_000 | computation | Reference Data From Materials Project: {formula:Ca3Sn2S7,spaceGroup:P2_1/c,id:mp-866869} |
| RD_294335224940_000 | computation | HgS in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_294335427134_000 | computation | Reference Data From Materials Project: {formula:Mn3SbO8,spaceGroup:P6_3mc,id:mp-775510} |
| RD_294337810596_000 | computation | Reference Data From Materials Project: {formula:LaAl3Pd2,spaceGroup:P6/mmm,id:mp-30815} |
| RD_294341778507_000 | computation | Reference Data From Materials Project: {formula:YReB4,spaceGroup:Pbam,id:mp-865727} |
| RD_294354062853_000 | computation | Reference Data From Materials Project: {formula:Nb3Ga,spaceGroup:Pm-3n,id:mp-2670} |
| RD_294362742932_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cr3(TeO8)2,spaceGroup:Cm,id:mp-775610} |
| RD_294387257698_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571578} |
| RD_294394477532_000 | computation | Reference Data From Materials Project: {formula:Cs3Sb,spaceGroup:Fm-3m,id:mp-10378} |
| RD_294401045130_000 | computation | Reference Data From Materials Project: {formula:Pr3SnC,spaceGroup:Pm-3m,id:mp-20543} |
| RD_294439857736_000 | computation | Reference Data From Materials Project: {formula:YBiO3,spaceGroup:R-3,id:mp-754152} |
| RD_294440085204_000 | computation | Reference Data From Materials Project: {formula:V2CuH6(NO3)2,spaceGroup:Pc,id:mp-742801} |
| RD_294447496728_000 | computation | Reference Data From Materials Project: {formula:RbLi7Ge8,spaceGroup:P6_3mc,id:mp-29974} |
| RD_294450868304_000 | computation | Reference Data From Materials Project: {formula:Er2NiIr,spaceGroup:Fm-3m,id:mp-862992} |
| RD_294460388290_000 | computation | Reference Data From Materials Project: {formula:LiMn2OF3,spaceGroup:Pbnm,id:mp-767188} |
| RD_294473360200_000 | computation | Reference Data From Materials Project: {formula:NaSr4(SbO4)3,spaceGroup:P2_1/c,id:mp-17433} |
| RD_294484247299_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3BiO8,spaceGroup:P4_332,id:mp-770972} |
| RD_294488266496_000 | computation | Reference Data From Materials Project: {formula:LiCrO2,spaceGroup:P6_3mc,id:mp-766115} |
| RD_294490208742_000 | computation | Reference Data From Materials Project: {formula:Nd(ClO4)3,spaceGroup:P6_3/m,id:mp-31067} |
| RD_294494177975_000 | computation | Reference Data From Materials Project: {formula:RbUSO6F,spaceGroup:Pc2_1b,id:mp-560102} |
| RD_294495750047_000 | computation | Reference Data From Materials Project: {formula:Ba(MgSn)2,spaceGroup:P4/nmm,id:mp-29622} |
| RD_294507510276_000 | computation | Reference Data From Materials Project: {formula:CaVO3,spaceGroup:Pnam,id:mp-25150} |
| RD_294512168861_000 | computation | Reference Data From Materials Project: {formula:Y2Mn2O7,spaceGroup:Fd-3m,id:mp-18831} |
| RD_294518627718_000 | computation | Reference Data From Materials Project: {formula:ZrCd2H12(O3F4)2,spaceGroup:C2/c,id:mp-707940} |
| RD_294520867594_000 | computation | Reference Data From Materials Project: {formula:Rb2NaVF6,spaceGroup:Fm-3m,id:mp-560671} |
| RD_294527742252_000 | computation | Reference Data From Materials Project: {formula:YOF,spaceGroup:C2/m,id:mp-634896} |
| RD_294536644497_000 | computation | Reference Data From Materials Project: {formula:Li2MnNb3O8,spaceGroup:R3m,id:mp-775209} |
| RD_294555464760_000 | computation | Reference Data From Materials Project: {formula:Li4TiNi3O8,spaceGroup:R-3m,id:mp-771719} |
| RD_294587506557_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_294634562125_000 | computation | Reference Data From Materials Project: {formula:Ba3(ClO)2,spaceGroup:P2_1/c,id:mp-779498} |
| RD_294673238339_000 | computation | Reference Data From Materials Project: {formula:KHgF3,spaceGroup:Pm-3m,id:mp-7483} |
| RD_294676859005_000 | computation | Reference Data From Materials Project: {formula:AcGe3,spaceGroup:P6_3/mmc,id:mp-862665} |
| RD_294684886984_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-780902} |
| RD_294710517206_000 | computation | Reference Data From Materials Project: {formula:Tb3Al5O12,spaceGroup:Ia-3d,id:mp-14387} |
| RD_294720115526_000 | computation | Reference Data From Materials Project: {formula:BaSbClO2,spaceGroup:Cmcm,id:mp-545500} |
| RD_294742532398_000 | computation | Reference Data From Materials Project: {formula:Na2P2H12O11F2,spaceGroup:C2,id:mp-762852} |
| RD_294747110670_000 | computation | Reference Data From Materials Project: {formula:NaPH4O5,spaceGroup:P-1,id:mp-720825} |
| RD_294765518281_000 | computation | Reference Data From Materials Project: {formula:Zn2SnO4,spaceGroup:Imma,id:mp-35493} |
| RD_294770256829_000 | computation | Reference Data From Materials Project: {formula:Tl3Bi2I9,spaceGroup:P2_1/c,id:mp-569203} |
| RD_294778164374_000 | computation | Reference Data From Materials Project: {formula:NiS2,spaceGroup:Fm-3m,id:mp-849053} |
| RD_294792812018_000 | computation | Reference Data From Materials Project: {formula:Hf3N2O3,spaceGroup:Cmcm,id:mp-760007} |
| RD_294851424091_000 | computation | Reference Data From Materials Project: {formula:NbInNi,spaceGroup:F-43m,id:mp-961731} |
| RD_294858345942_000 | computation | Y 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_294863488667_000 | computation | Reference Data From Materials Project: {formula:TlFeBr4,spaceGroup:Pnan,id:mp-29423} |
| RD_294865635335_000 | computation | Reference Data From Materials Project: {formula:Ag2PdO2,spaceGroup:Immm,id:mp-5495} |
| RD_294866732720_000 | computation | Reference Data From Materials Project: {formula:K2V2P4O15,spaceGroup:Pcab,id:mp-619577} |
| RD_294886399342_000 | computation | Reference Data From Materials Project: {formula:U7(Te12O35)2,spaceGroup:R-3,id:mp-530749} |
| RD_294900374516_000 | computation | Reference Data From Materials Project: {formula:Ca21(Mn2Bi9)2,spaceGroup:C2/c,id:mp-581814} |
| RD_294908835602_000 | computation | Reference Data From Materials Project: {formula:Rb2CuCl3,spaceGroup:Pmnb,id:mp-640053} |
| RD_294918368289_000 | computation | Reference Data From Materials Project: {formula:DyAl3,spaceGroup:I4/mmm,id:mp-31178} |
| RD_294925086780_000 | computation | Reference Data From Materials Project: {formula:Si2H2O3,spaceGroup:P1,id:mp-627334} |
| RD_294935303833_000 | computation | Reference Data From Materials Project: {formula:RbCdF3,spaceGroup:Pm-3m,id:mp-6951} |
| RD_294940248399_000 | computation | Reference Data From Materials Project: {formula:CsClO4,spaceGroup:P4_2/nmc,id:mp-675623} |
| RD_294958008023_000 | computation | Reference Data From Materials Project: {formula:Sr21Co14O43,spaceGroup:C2/m,id:mp-762151} |
| RD_294972685124_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P1,id:mp-850459} |
| RD_294980403503_000 | computation | Reference Data From Materials Project: {formula:KNa4SnSb3,spaceGroup:P2_1/c,id:mp-6758} |
| RD_294991337109_000 | computation | Reference Data From Materials Project: {formula:Ce8U2O21,spaceGroup:Cmmm,id:mp-674412} |
| RD_294996166183_000 | computation | Reference Data From Materials Project: {formula:Hg3AsO4,spaceGroup:P2_1/c,id:mp-4445} |
| RD_294997062334_000 | computation | Reference Data From Materials Project: {formula:TiH2,spaceGroup:Fm-3m,id:mp-24161} |
| RD_295003435849_000 | computation | Reference Data From Materials Project: {formula:Sm32O21,spaceGroup:R3m,id:mp-579102} |
| RD_295014772581_000 | computation | Reference Data From Materials Project: {formula:YCoO3,spaceGroup:Pbnm,id:mp-24878} |
| RD_295016151277_000 | computation | NiTi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_295021869191_000 | computation | HgSe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_295044703965_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_295069388404_000 | computation | Reference Data From Materials Project: {formula:Rb3Ir(NO2)6,spaceGroup:Fm-3m,id:mp-21327} |
| RD_295085420432_000 | computation | Reference Data From Materials Project: {formula:KMn2Zn3(Si2O5)6,spaceGroup:P6cc,id:mp-704116} |
| RD_295118931913_000 | computation | Reference Data From Materials Project: {formula:Li6VFeP2(CO7)2,spaceGroup:Pm,id:mp-767284} |
| RD_295126200604_000 | computation | Reference Data From Materials Project: {formula:Co3O4,spaceGroup:Fd-3m,id:mp-18748} |
| RD_295134543242_000 | computation | Reference Data From Materials Project: {formula:CaTi4(CuO4)3,spaceGroup:Im3,id:mp-22592} |
| RD_295143223837_000 | computation | Reference Data From Materials Project: {formula:Li3NiO3,spaceGroup:P4_2/mnm,id:mp-773516} |
| RD_295171868190_000 | computation | Reference Data From Materials Project: {formula:Li3LaSb2,spaceGroup:P-3m1,id:mp-8405} |
| RD_295177775345_000 | computation | Reference Data From Materials Project: {formula:WOF4,spaceGroup:P-1,id:mp-765967} |
| RD_295187953290_000 | computation | Reference Data From Materials Project: {formula:CuH,spaceGroup:P6_3mc,id:mp-24093} |
| RD_295190796674_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)4,spaceGroup:P2_1/c,id:mp-763626} |
| RD_295213061213_000 | computation | Reference Data From Materials Project: {formula:La3B5O12,spaceGroup:Pnma,id:mp-779571} |
| RD_295217583607_000 | computation | MoSe in AFLOW crystal prototype A9B11_oC80_63_cfgh_cf2gh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_295220337733_000 | computation | Reference Data From Materials Project: {formula:SrIn4Pt,spaceGroup:Ccmm,id:mp-21124} |
| RD_295233525245_000 | computation | CN in AFLOW crystal prototype A3B4_cP7_215_c_e (carbo-nitride; C3N4, ICSD #41951). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_295235106460_000 | computation | Reference Data From Materials Project: {formula:Li2CdAu,spaceGroup:Fm-3m,id:mp-865577} |
| RD_295239565095_000 | computation | Reference Data From Materials Project: {formula:ZrNCl,spaceGroup:P-3m1,id:mp-672350} |
| RD_295249722953_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3NbO8,spaceGroup:P4_332,id:mp-776215} |
| RD_295260166355_000 | computation | Reference Data From Materials Project: {formula:Pr(Sb3Os)4,spaceGroup:Im3,id:mp-4251} |
| RD_295265774108_000 | computation | Reference Data From Materials Project: {formula:Co5(P2O7)4,spaceGroup:P-1,id:mp-704226} |
| RD_295271353986_000 | computation | Reference Data From Materials Project: {formula:HfBeSi,spaceGroup:P6_3/mmc,id:mp-12571} |
| RD_295299808388_000 | computation | Reference Data From Materials Project: {formula:K2BeF4,spaceGroup:Pmnb,id:mp-5185} |
| RD_295328925314_000 | computation | Reference Data From Materials Project: {formula:Mg4Al3(HO)17,spaceGroup:P1,id:mp-690136} |
| RD_295337143261_000 | computation | Reference Data From Materials Project: {formula:KLaSiS4,spaceGroup:P2_1,id:mp-861938} |
| RD_295344906567_000 | computation | Reference Data From Materials Project: {formula:BaF2,spaceGroup:Fm-3m,id:mp-1029} |
| RD_295362430892_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)4,spaceGroup:P-1,id:mp-757663} |
| RD_295397281869_000 | computation | Reference Data From Materials Project: {formula:LiTi2P3O11,spaceGroup:C2,id:mp-762500} |
| RD_295402708703_000 | computation | Reference Data From Materials Project: {formula:HoMgAu2,spaceGroup:Fm-3m,id:mp-864653} |
| RD_295402722745_000 | computation | Reference Data From Materials Project: {formula:BaTm2O4,spaceGroup:C2/c,id:mp-776575} |
| RD_295404155506_000 | computation | Reference Data From Materials Project: {formula:Ga2TeS2,spaceGroup:I4_1md,id:mp-27255} |
| RD_295404197916_000 | computation | FeNb in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_295412435397_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Mn5O12,spaceGroup:P2_1,id:mp-762814} |
| RD_295434412808_000 | computation | Reference Data From Materials Project: {formula:H8PtO6,spaceGroup:Cc,id:mp-625111} |
| RD_295449600508_000 | computation | Reference Data From Materials Project: {formula:ScInNi2,spaceGroup:Fm-3m,id:mp-21301} |
| RD_295461976990_000 | computation | Reference Data From Materials Project: {formula:Na3LiSbP2O9,spaceGroup:P2_12_12_1,id:mp-761144} |
| RD_295465373613_000 | computation | Reference Data From Materials Project: {formula:Yb7Au3,spaceGroup:P6_3mc,id:mp-570119} |
| RD_295496202722_000 | computation | Reference Data From Materials Project: {formula:K2Co2(MoO4)3,spaceGroup:P2_1/c,id:mp-705159} |
| RD_295497453405_000 | computation | Reference Data From Materials Project: {formula:La5In3Br,spaceGroup:P6_3/mcm,id:mp-631961} |
| RD_295507338849_000 | computation | Reference Data From Materials Project: {formula:KIn2F7,spaceGroup:P2_1/m,id:mp-27599} |
| RD_295518754075_000 | computation | Reference Data From Materials Project: {formula:Tm5NiPb3,spaceGroup:P6_3/mcm,id:mp-640391} |
| RD_295519953635_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:Cm,id:mp-764822} |
| RD_295523656705_000 | computation | Reference Data From Materials Project: {formula:Cr3Ir,spaceGroup:Pm-3n,id:mp-1609} |
| RD_295534415744_000 | computation | Reference Data From Materials Project: {formula:Zr3U7O20,spaceGroup:Cm,id:mp-766007} |
| RD_295548235190_000 | computation | Reference Data From Materials Project: {formula:BaMnO3,spaceGroup:P6_3/mmc,id:mp-35078} |
| RD_295575287149_000 | computation | Reference Data From Materials Project: {formula:Ba2MgH6,spaceGroup:P-3m1,id:mp-643370} |
| RD_295594742722_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:P3,id:mp-764357} |
| RD_295600195761_000 | computation | Reference Data From Materials Project: {formula:NiH12SO10,spaceGroup:P4_32_12,id:mp-743594} |
| RD_295609288023_000 | computation | Reference Data From Materials Project: {formula:Ba5As3,spaceGroup:P6_3/mcm,id:mp-10045} |
| RD_295635644655_000 | computation | Reference Data From Materials Project: {formula:Nb2C,spaceGroup:Pmcn,id:mp-569989} |
| RD_295656535903_000 | computation | Reference Data From Materials Project: {formula:Mg3(BO3)2,spaceGroup:Pnnm,id:mp-5005} |
| RD_295658274829_000 | computation | Reference Data From Materials Project: {formula:LiMgP,spaceGroup:F-43m,id:mp-961683} |
| RD_295660067874_000 | computation | Reference Data From Materials Project: {formula:HfScIr2,spaceGroup:Fm-3m,id:mp-865000} |
| RD_295660216915_000 | computation | Reference Data From Materials Project: {formula:Na2BiPCO7,spaceGroup:P2_1/m,id:mp-768140} |
| RD_295674522773_000 | computation | Reference Data From Materials Project: {formula:CaMnGe,spaceGroup:P4/nmm,id:mp-20235} |
| RD_295688929799_000 | computation | Reference Data From Materials Project: {formula:ScZn2Ag,spaceGroup:Fm-3m,id:mp-867109} |
| RD_295691827793_000 | computation | Reference Data From Materials Project: {formula:FeP2O7,spaceGroup:P2_1/c,id:mp-540323} |
| RD_295731295336_000 | computation | Reference Data From Materials Project: {formula:Li11U4(WO5)8,spaceGroup:P2,id:mp-773943} |
| RD_295747427184_000 | computation | Reference Data From Materials Project: {formula:Nd(Sb3Os)4,spaceGroup:Im3,id:mp-3569} |
| RD_295777903221_000 | computation | Reference Data From Materials Project: {formula:Na17In12Ga29,spaceGroup:Fd-3m,id:mp-640442} |
| RD_295782678280_000 | computation | OV in AFLOW crystal prototype A15B8_aP46_2_15i_8i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_295787974769_000 | computation | Reference Data From Materials Project: {formula:Ca9La5Cl33,spaceGroup:P-1,id:mp-782047} |
| RD_295792198517_000 | computation | Reference Data From Materials Project: {formula:Na8(CuO2)5,spaceGroup:Cm,id:mp-556538} |
| RD_295820244932_000 | computation | Reference Data From Materials Project: {formula:Sr2AuN,spaceGroup:Ccmm,id:mp-30317} |
| RD_295839061627_000 | computation | Reference Data From Materials Project: {formula:BaSn5,spaceGroup:P6/mmm,id:mp-571353} |
| RD_295843506135_000 | computation | Reference Data From Materials Project: {formula:MnS,spaceGroup:P6_3mc,id:mp-2562} |
| RD_295847306837_000 | computation | Reference Data From Materials Project: {formula:RbNbAsClO5,spaceGroup:P4/nmm,id:mp-556645} |
| RD_295873957142_000 | computation | Reference Data From Materials Project: {formula:Co3Se4,spaceGroup:Fd-3m,id:mp-20456} |
| RD_295880247019_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)4,spaceGroup:P2_1,id:mp-777627} |
| RD_295881183961_000 | computation | Reference Data From Materials Project: {formula:Ba24In19N11,spaceGroup:Cm,id:mp-677705} |
| RD_295889143799_000 | computation | Reference Data From Materials Project: {formula:XeN2(OF4)2,spaceGroup:Pmnb,id:mp-23568} |
| RD_295916011462_000 | computation | Reference Data From Materials Project: {formula:Ni2Ag3O4,spaceGroup:P6_3/mmc,id:mp-565503} |
| RD_295924358206_000 | computation | Reference Data From Materials Project: {formula:Hg2WO4,spaceGroup:C2/c,id:mp-32542} |
| RD_295947767313_000 | computation | Reference Data From Materials Project: {formula:ZrRu3C,spaceGroup:Pm-3m,id:mp-10706} |
| RD_295951901414_000 | computation | Reference Data From Materials Project: {formula:K2Hg7,spaceGroup:P-3m1,id:mp-31473} |
| RD_295963363698_000 | computation | Reference Data From Materials Project: {formula:Tl6Si2O7,spaceGroup:P-3,id:mp-27228} |
| RD_295970441815_000 | computation | Reference Data From Materials Project: {formula:Co3(OF2)2,spaceGroup:P-1,id:mp-781967} |
| RD_295971177528_000 | computation | Reference Data From Materials Project: {formula:LiCoOF2,spaceGroup:Cc,id:mp-850916} |
| RD_295980964904_000 | computation | Reference Data From Materials Project: {formula:DyMgRh2,spaceGroup:Fm-3m,id:mp-867831} |
| RD_295993256375_000 | computation | Reference Data From Materials Project: {formula:LiCa4(BN2)3,spaceGroup:Im-3m,id:mp-6799} |
| RD_295997146077_000 | computation | Reference Data From Materials Project: {formula:Ag2S,spaceGroup:Ccmm,id:mp-36216} |
| RD_296006978199_000 | computation | Reference Data From Materials Project: {formula:Cu2P3O10,spaceGroup:P2_1/m,id:mp-26532} |
| RD_296018516058_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:P3,id:mp-655141} |
| RD_296023376840_000 | computation | Reference Data From Materials Project: {formula:La(MnGe)2,spaceGroup:I4/mmm,id:mp-22760} |
| RD_296033697332_000 | computation | Reference Data From Materials Project: {formula:Li2VOF4,spaceGroup:Pm,id:mp-764766} |
| RD_296060580808_000 | computation | Reference Data From Materials Project: {formula:Li7FeP4O14F,spaceGroup:Cc,id:mp-762690} |
| RD_296062595424_000 | computation | Reference Data From Materials Project: {formula:Ta2CoO6,spaceGroup:P4_2/mnm,id:mp-31517} |
| RD_296083398895_000 | computation | Reference Data From Materials Project: {formula:TbCuGe,spaceGroup:P6_3mc,id:mp-9387} |
| RD_296143414804_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3TeO8,spaceGroup:C2/m,id:mp-771580} |
| RD_296180448770_000 | computation | AlU in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_296214198134_000 | computation | Reference Data From Materials Project: {formula:Nd3Co13B2,spaceGroup:P6/mmm,id:mp-4603} |
| RD_296216775014_000 | computation | Reference Data From Materials Project: {formula:K3VO4,spaceGroup:P2_13,id:mp-639787} |
| RD_296224651062_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_296245660924_000 | computation | Reference Data From Materials Project: {formula:NdSeF,spaceGroup:P4/nmm,id:mp-12620} |
| RD_296254924665_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_296260314043_000 | computation | Reference Data From Materials Project: {formula:DyAl3,spaceGroup:P6_3/mmc,id:mp-864995} |
| RD_296264465076_000 | computation | Reference Data From Materials Project: {formula:Co2Mo4C,spaceGroup:Fd-3m,id:mp-505574} |
| RD_296271908866_000 | computation | Reference Data From Materials Project: {formula:Mg3Cd,spaceGroup:P6_3/mmc,id:mp-30490} |
| RD_296283347129_000 | computation | MgSn in AFLOW crystal prototype A2B_hP6_194_ac_d (Ni2In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_296295164028_000 | computation | Reference Data From Materials Project: {formula:UO3,spaceGroup:P-3m1,id:mp-8134} |
| RD_296300048141_000 | computation | Reference Data From Materials Project: {formula:CeAg,spaceGroup:P4/mmm,id:mp-11841} |
| RD_296309716487_000 | computation | Reference Data From Materials Project: {formula:AlSb2(TeCl2)2,spaceGroup:P-1,id:mp-567743} |
| RD_296323420733_000 | computation | Reference Data From Materials Project: {formula:Ba3NdRu2O9,spaceGroup:P6_3/mmc,id:mp-6018} |
| RD_296328694580_000 | computation | CrO in AFLOW crystal prototype AB2_tP6_136_a_f (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_296352921167_000 | computation | Reference Data From Materials Project: {formula:Ba2HoReO6,spaceGroup:Fm-3m,id:mp-13933} |
| RD_296355797396_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:Fd-3m,id:mp-778547} |
| RD_296357092783_000 | computation | Reference Data From Materials Project: {formula:KFe2H(SeO3)4,spaceGroup:P2,id:mp-735586} |
| RD_296376661164_000 | computation | Reference Data From Materials Project: {formula:Li2S,spaceGroup:Fm-3m,id:mp-1153} |
| RD_296380381245_000 | computation | Reference Data From Materials Project: {formula:Li2Ca3Be3Si3(O6F)2,spaceGroup:I2_13,id:mp-560036} |
| RD_296419611095_000 | computation | Reference Data From Materials Project: {formula:Ba2Tl(NO2)5,spaceGroup:Pc2_1b,id:mp-642318} |
| RD_296426647340_000 | computation | Reference Data From Materials Project: {formula:SeO2,spaceGroup:Pcm2_1,id:mp-560882} |
| RD_296427238673_000 | computation | Reference Data From Materials Project: {formula:Li2GaPd,spaceGroup:F-43m,id:mp-3201} |
| RD_296461336320_000 | computation | Reference Data From Materials Project: {formula:YAlO3,spaceGroup:P6_3/mmc,id:mp-7964} |
| RD_296479284944_000 | computation | Reference Data From Materials Project: {formula:HoBi,spaceGroup:Fm-3m,id:mp-22866} |
| RD_296493392034_000 | computation | Reference Data From Materials Project: {formula:K6Na3AlSb4,spaceGroup:P6_3/mmc,id:mp-541707} |
| RD_296508510886_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_296516293003_000 | computation | Reference Data From Materials Project: {formula:Nd2AlCo2,spaceGroup:Immm,id:mp-13430} |
| RD_296525745665_000 | computation | Reference Data From Materials Project: {formula:AlCl3,spaceGroup:C2/m,id:mp-25469} |
| RD_296532052654_000 | computation | LiSi in AFLOW crystal prototype A15B4_cI76_220_ae_c (Cu15Si4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_296535508374_000 | computation | Reference Data From Materials Project: {formula:Gd2V2O7,spaceGroup:Fd-3m,id:mp-773164} |
| RD_296552431609_000 | computation | Reference Data From Materials Project: {formula:AcCdAg2,spaceGroup:Fm-3m,id:mp-867338} |
| RD_296561953557_000 | computation | Reference Data From Materials Project: {formula:Ba2Fe2S2OF2,spaceGroup:I4/mmm,id:mp-554327} |
| RD_296565108520_000 | computation | Reference Data From Materials Project: {formula:FeCu2Sn,spaceGroup:Fm-3m,id:mp-21865} |
| RD_296572508340_000 | computation | Reference Data From Materials Project: {formula:V9Sb7O32,spaceGroup:P-1,id:mp-767873} |
| RD_296578730025_000 | computation | Reference Data From Materials Project: {formula:CuH3NCl,spaceGroup:I2_13,id:mp-866635} |
| RD_296590525932_000 | computation | Reference Data From Materials Project: {formula:Li32Ti3Cr13O48,spaceGroup:P1,id:mp-778621} |
| RD_296635253471_000 | computation | C in AFLOW crystal prototype A_oP16_62_4c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_296641994592_000 | computation | BrNa 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_296648653576_000 | computation | Reference Data From Materials Project: {formula:YbGdRh2,spaceGroup:Fm-3m,id:mp-865764} |
| RD_296663674589_000 | computation | Reference Data From Materials Project: {formula:K2Te2As,spaceGroup:Pmcn,id:mp-29380} |
| RD_296687285318_000 | computation | Reference Data From Materials Project: {formula:Mn3(P2O7)2,spaceGroup:Pnma,id:mp-772322} |
| RD_296694954451_000 | computation | Reference Data From Materials Project: {formula:Ba6Mg23,spaceGroup:Fm-3m,id:mp-568512} |
| RD_296700485042_000 | computation | Reference Data From Materials Project: {formula:LuSnAu,spaceGroup:P6_3mc,id:mp-13302} |
| RD_296701609323_000 | computation | Reference Data From Materials Project: {formula:LiIn2Pt,spaceGroup:Fm-3m,id:mp-20265} |
| RD_296705373969_000 | computation | Reference Data From Materials Project: {formula:Mn3V2Cr3O16,spaceGroup:P1,id:mp-773144} |
| RD_296705597886_000 | computation | Reference Data From Materials Project: {formula:NiO,spaceGroup:Fm-3m,id:mp-715434} |
| RD_296781235970_000 | computation | Reference Data From Materials Project: {formula:SrLa3Mn4O12,spaceGroup:R-3c,id:mp-705906} |
| RD_296782107233_000 | computation | Reference Data From Materials Project: {formula:HoBiPt,spaceGroup:F-43m,id:mp-30455} |
| RD_296805503255_000 | computation | Reference Data From Materials Project: {formula:Tb4Ga12Pd,spaceGroup:Im-3m,id:mp-571331} |
| RD_296838259524_000 | computation | Reference Data From Materials Project: {formula:Li3P,spaceGroup:P6_3/mmc,id:mp-736} |
| RD_296848450315_000 | computation | AlU in AFLOW crystal prototype A4B_oI20_74_aeh_e (Al4U). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_296852326318_000 | computation | Reference Data From Materials Project: {formula:ScSbPt,spaceGroup:F-43m,id:mp-7173} |
| RD_296852450621_000 | computation | Reference Data From Materials Project: {formula:MnNbRu2,spaceGroup:Fm-3m,id:mp-864992} |
| RD_296870855900_000 | computation | Reference Data From Materials Project: {formula:LiMn2P5O16,spaceGroup:Pc,id:mp-31992} |
| RD_296873875830_000 | computation | Reference Data From Materials Project: {formula:Na6Cu2P(CO4)4,spaceGroup:Fd3,id:mp-771150} |
| RD_296887428402_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P2_1/c,id:mp-868320} |
| RD_296889486440_000 | computation | Reference Data From Materials Project: {formula:K2TeBr6,spaceGroup:P2_1/c,id:mp-22963} |
| RD_296904297170_000 | computation | Reference Data From Materials Project: {formula:Li3MnAlO4,spaceGroup:I4_1/a,id:mp-770591} |
| RD_296904954486_000 | computation | Reference Data From Materials Project: {formula:SrTaNO2,spaceGroup:Pm,id:mp-754505} |
| RD_296932702331_000 | computation | Reference Data From Materials Project: {formula:LuTa6Br13O3,spaceGroup:I4_122,id:mp-662606} |
| RD_296964189722_000 | computation | Reference Data From Materials Project: {formula:LaNb7O19,spaceGroup:P321,id:mp-28200} |
| RD_296980207295_000 | computation | Reference Data From Materials Project: {formula:CeCdHg2,spaceGroup:Fm-3m,id:mp-866274} |
| RD_296987715640_000 | computation | Reference Data From Materials Project: {formula:VOF2,spaceGroup:Im2m,id:mp-764312} |
| RD_296991820726_000 | computation | NU in AFLOW crystal prototype A3B2_hP5_164_ad_d (La2O3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_297001708768_000 | computation | Reference Data From Materials Project: {formula:Na3Sb5O14,spaceGroup:Pba2,id:mp-779589} |
| RD_297006342124_000 | computation | Reference Data From Materials Project: {formula:TiSi2,spaceGroup:Fddd,id:mp-2582} |
| RD_297019018758_000 | computation | Reference Data From Materials Project: {formula:Tl2TeS3,spaceGroup:Pbnm,id:mp-17172} |
| RD_297019228890_000 | computation | Reference Data From Materials Project: {formula:Mn2AlV,spaceGroup:Fm-3m,id:mp-10895} |
| RD_297028646675_000 | computation | Reference Data From Materials Project: {formula:InBi2S4Cl,spaceGroup:C2/m,id:mp-559521} |
| RD_297035944920_000 | computation | Reference Data From Materials Project: {formula:Dy2Mn3Si5,spaceGroup:P4/mnc,id:mp-505334} |
| RD_297041567940_000 | computation | Reference Data From Materials Project: {formula:Ba6HfO8,spaceGroup:Fm-3m,id:mp-755610} |
| RD_297049719176_000 | computation | Reference Data From Materials Project: {formula:SiOs,spaceGroup:Pm-3m,id:mp-10015} |
| RD_297066845547_000 | computation | Reference Data From Materials Project: {formula:Li5VP2O9,spaceGroup:I4/mcm,id:mp-645938} |