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_980324690210_000 | computation | Reference Data From Materials Project: {formula:Zr5ZnPb3,spaceGroup:P6_3/mcm,id:mp-696132} |
| RD_980325908105_000 | computation | Reference Data From Materials Project: {formula:LiV(SiO3)2,spaceGroup:C2/c,id:mp-19043} |
| RD_980333155932_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3MnO8,spaceGroup:P4_332,id:mp-775392} |
| RD_980338705341_000 | computation | Reference Data From Materials Project: {formula:Cr21(MoC3)2,spaceGroup:Fm-3m,id:mp-641573} |
| RD_980358384160_000 | computation | Reference Data From Materials Project: {formula:K3ErSi2O7,spaceGroup:P6_3/mcm,id:mp-16597} |
| RD_980371369702_000 | computation | Reference Data From Materials Project: {formula:K6Na2MnH24(WO6)6,spaceGroup:R-3m,id:mp-766955} |
| RD_980379557992_000 | computation | Reference Data From Materials Project: {formula:CaGa3Ni2,spaceGroup:Cmcm,id:mp-11431} |
| RD_980393169896_000 | computation | Reference Data From Materials Project: {formula:HoMgRh2,spaceGroup:Fm-3m,id:mp-864744} |
| RD_980399748746_000 | computation | Reference Data From Materials Project: {formula:Ag2BiO3,spaceGroup:Pnn2,id:mp-23558} |
| RD_980409955883_000 | computation | Reference Data From Materials Project: {formula:SbH32C8N4Cl7,spaceGroup:P22_12_1,id:mp-708994} |
| RD_980435540724_000 | computation | Reference Data From Materials Project: {formula:YbPrAg2,spaceGroup:Fm-3m,id:mp-865947} |
| RD_980448343349_000 | computation | Reference Data From Materials Project: {formula:Ce3AlCrS7,spaceGroup:P6_3,id:mp-866516} |
| RD_980456322011_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:C2/c,id:mp-776493} |
| RD_980464607671_000 | computation | Reference Data From Materials Project: {formula:Lu2TcAg,spaceGroup:Fm-3m,id:mp-865214} |
| RD_980468547035_000 | computation | Reference Data From Materials Project: {formula:KSbF6,spaceGroup:P4_2/mcm,id:mp-556888} |
| RD_980476480961_000 | computation | Reference Data From Materials Project: {formula:Rb6Br4O,spaceGroup:R-3c,id:mp-30005} |
| RD_980476804665_000 | computation | Reference Data From Materials Project: {formula:RbBi,spaceGroup:P2_1/c,id:mp-31105} |
| RD_980477210153_000 | computation | Reference Data From Materials Project: {formula:K2In12Se19,spaceGroup:R-3,id:mp-675614} |
| RD_980494712012_000 | computation | Reference Data From Materials Project: {formula:K6MnSe4,spaceGroup:P6_3mc,id:mp-18481} |
| RD_980499454874_000 | computation | Reference Data From Materials Project: {formula:SmMgZn2,spaceGroup:Fm-3m,id:mp-867871} |
| RD_980509760714_000 | computation | Reference Data From Materials Project: {formula:KAl(SO4)2,spaceGroup:P-3m1,id:mp-7645} |
| RD_980536843682_000 | computation | Reference Data From Materials Project: {formula:Te2Pb3(ClO3)2,spaceGroup:C2/m,id:mp-554952} |
| RD_980558205773_000 | computation | Reference Data From Materials Project: {formula:BaH4O3,spaceGroup:P2_1,id:mp-626720} |
| RD_980573814017_000 | computation | Reference Data From Materials Project: {formula:Bi14Te13S8,spaceGroup:R-3,id:mp-557619} |
| RD_980581136062_000 | computation | Reference Data From Materials Project: {formula:Mg3Pt,spaceGroup:P6_3/mmc,id:mp-569265} |
| RD_980582516701_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(PO4)3,spaceGroup:P2_1/c,id:mp-774352} |
| RD_980592467906_000 | computation | Reference Data From Materials Project: {formula:BPt,spaceGroup:P6_3/mmc,id:mp-2192} |
| RD_980632604547_000 | computation | Reference Data From Materials Project: {formula:Na2Li3CoO4,spaceGroup:Pmnn,id:mp-540990} |
| RD_980656665297_000 | computation | Reference Data From Materials Project: {formula:Lu2TeO6,spaceGroup:P321,id:mp-755515} |
| RD_980666835526_000 | computation | Reference Data From Materials Project: {formula:Hf2S,spaceGroup:P6_3/mmc,id:mp-10000} |
| RD_980677701915_000 | computation | Reference Data From Materials Project: {formula:V(CO3)2,spaceGroup:P2_1/c,id:mp-762249} |
| RD_980692692907_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-780511} |
| RD_980768369316_000 | computation | Reference Data From Materials Project: {formula:KNa2AuO2,spaceGroup:Pmnn,id:mp-559067} |
| RD_980770324101_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3FeO8,spaceGroup:P1,id:mp-769975} |
| RD_980774849147_000 | computation | Reference Data From Materials Project: {formula:LiVP2O7,spaceGroup:P-1,id:mp-32411} |
| RD_980775739924_000 | computation | Reference Data From Materials Project: {formula:BaMg2H8Ru,spaceGroup:P4_2/mmc,id:mp-643451} |
| RD_980780010690_000 | computation | Reference Data From Materials Project: {formula:V2FeO4,spaceGroup:Fd-3m,id:mp-510496} |
| RD_980795542991_000 | computation | Reference Data From Materials Project: {formula:CaTmPt2,spaceGroup:Fm-3m,id:mp-866226} |
| RD_980798133013_000 | computation | Reference Data From Materials Project: {formula:CdIn2O4,spaceGroup:Imma,id:mp-675464} |
| RD_980803118437_000 | computation | Ge 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_980807558312_000 | computation | HW in AFLOW crystal prototype A3B_mP8_11_3e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_980814493415_000 | computation | Reference Data From Materials Project: {formula:Mn3O5F,spaceGroup:P-1,id:mp-763365} |
| RD_980816290142_000 | computation | Reference Data From Materials Project: {formula:Rb3FeO3,spaceGroup:P2_1/c,id:mp-770483} |
| RD_980850515678_000 | computation | Reference Data From Materials Project: {formula:AlHO2,spaceGroup:Ccm2_1,id:mp-626902} |
| RD_980853626544_000 | computation | Reference Data From Materials Project: {formula:Ta3Sn,spaceGroup:Pm-3n,id:mp-30871} |
| RD_980906535688_000 | computation | Reference Data From Materials Project: {formula:HoInPt,spaceGroup:P-62m,id:mp-21290} |
| RD_980912018191_000 | computation | Reference Data From Materials Project: {formula:Ba4Na(BiO4)3,spaceGroup:Im-3m,id:mp-559352} |
| RD_980922762935_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_980923196809_000 | computation | Reference Data From Materials Project: {formula:La(CoAs)2,spaceGroup:I4/mmm,id:mp-569674} |
| RD_980935483188_000 | computation | Reference Data From Materials Project: {formula:GdMgAu,spaceGroup:P-62m,id:mp-580154} |
| RD_980936796859_000 | computation | Reference Data From Materials Project: {formula:Li6Cr2O7,spaceGroup:P2_1/c,id:mp-770694} |
| RD_980944526129_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-7631} |
| RD_980963622337_000 | computation | Reference Data From Materials Project: {formula:Ba2YBr7,spaceGroup:P2_1,id:mp-768373} |
| RD_980976330480_000 | computation | Reference Data From Materials Project: {formula:Sm(SiAg)2,spaceGroup:I4/mmm,id:mp-567600} |
| RD_980987334105_000 | computation | Reference Data From Materials Project: {formula:LiVCoO4,spaceGroup:Pmnb,id:mp-780748} |
| RD_981005969147_000 | computation | Reference Data From Materials Project: {formula:Al2H16S3O20,spaceGroup:P2_1/c,id:mp-850293} |
| RD_981059007396_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Pn2_1a,id:mp-773891} |
| RD_981088464612_000 | computation | Al in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_981095424977_000 | computation | Reference Data From Materials Project: {formula:Cr2P3O11,spaceGroup:C2/c,id:mp-31719} |
| RD_981095600173_000 | computation | Reference Data From Materials Project: {formula:Ce3Dy2O9,spaceGroup:I-4m2,id:mp-675192} |
| RD_981103938790_000 | computation | Reference Data From Materials Project: {formula:H2O,spaceGroup:Cc,id:mp-684704} |
| RD_981105267901_000 | computation | Reference Data From Materials Project: {formula:La3(SiPd)4,spaceGroup:Immm,id:mp-568625} |
| RD_981113772151_000 | computation | Reference Data From Materials Project: {formula:Li2ScPCO7,spaceGroup:P2_1/m,id:mp-767341} |
| RD_981117733681_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_981122171267_000 | computation | Reference Data From Materials Project: {formula:Ca3La5Mn7CrO24,spaceGroup:P1,id:mp-743745} |
| RD_981143676220_000 | computation | Reference Data From Materials Project: {formula:MnV3,spaceGroup:Fm-3m,id:mp-864984} |
| RD_981153355757_000 | computation | Reference Data From Materials Project: {formula:MnV,spaceGroup:Pm-3m,id:mp-316} |
| RD_981165587164_000 | computation | Reference Data From Materials Project: {formula:La2MnVO6,spaceGroup:P2_1/c,id:mp-565856} |
| RD_981167336065_000 | computation | Reference Data From Materials Project: {formula:CdO,spaceGroup:P6_3mc,id:mp-13119} |
| RD_981168898613_000 | computation | Na in AFLOW crystal prototype A_hP4_194_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_981170200340_000 | computation | Reference Data From Materials Project: {formula:Li7VO5F,spaceGroup:P1,id:mp-764407} |
| RD_981170224263_000 | computation | Reference Data From Materials Project: {formula:Tb2Ti3Si4,spaceGroup:P4_12_12,id:mp-510083} |
| RD_981192770329_000 | computation | Reference Data From Materials Project: {formula:ZrCl,spaceGroup:R-3m,id:mp-27440} |
| RD_981195317396_000 | computation | Reference Data From Materials Project: {formula:K2NaRhF6,spaceGroup:Fm-3m,id:mp-14039} |
| RD_981196805316_000 | computation | Reference Data From Materials Project: {formula:Sc2NiIr,spaceGroup:Fm-3m,id:mp-862360} |
| RD_981209970735_000 | computation | Reference Data From Materials Project: {formula:TeSeO4,spaceGroup:Cc,id:mp-29299} |
| RD_981212234711_000 | computation | Reference Data From Materials Project: {formula:Rb2NaTiF6,spaceGroup:Fm-3m,id:mp-15626} |
| RD_981224640969_000 | computation | Reference Data From Materials Project: {formula:Li4VNi3(PO4)4,spaceGroup:Pm,id:mp-761403} |
| RD_981250973082_000 | computation | Reference Data From Materials Project: {formula:CaP2(HO)4,spaceGroup:C2/c,id:mp-24130} |
| RD_981273607306_000 | computation | Reference Data From Materials Project: {formula:Cs2Te,spaceGroup:Pmnb,id:mp-573763} |
| RD_981292299021_000 | computation | Reference Data From Materials Project: {formula:AcTiO3,spaceGroup:Pm-3m,id:mp-865927} |
| RD_981301682870_000 | computation | Reference Data From Materials Project: {formula:Ca19Ag8N7,spaceGroup:Fm-3m,id:mp-5669} |
| RD_981310276111_000 | computation | Reference Data From Materials Project: {formula:Cs2ZnFe(CN)6,spaceGroup:Fm-3m,id:mp-570545} |
| RD_981313906651_000 | computation | Reference Data From Materials Project: {formula:NiP3H12NO7,spaceGroup:P2_1/c,id:mp-566355} |
| RD_981321763810_000 | computation | Reference Data From Materials Project: {formula:GdAlO3,spaceGroup:Pbnm,id:mp-5223} |
| RD_981343336497_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P2/m,id:mp-764676} |
| RD_981345872552_000 | computation | OV in AFLOW crystal prototype A5B2_oP14_59_a2e_e (O5V2, ICSD #60767). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_981353365830_000 | computation | Reference Data From Materials Project: {formula:La6P17Pd6,spaceGroup:I-43m,id:mp-504775} |
| RD_981401318069_000 | computation | Reference Data From Materials Project: {formula:Li3VOF6,spaceGroup:P2_12_12_1,id:mp-765240} |
| RD_981409401751_000 | computation | Reference Data From Materials Project: {formula:Sn2Pt,spaceGroup:Fm-3m,id:mp-19962} |
| RD_981416325520_000 | computation | Reference Data From Materials Project: {formula:Zn(FeO2)2,spaceGroup:Imma,id:mp-34296} |
| RD_981455266294_000 | computation | Reference Data From Materials Project: {formula:SrTiO3,spaceGroup:Pm-3m,id:mp-5229} |
| RD_981469739991_000 | computation | Reference Data From Materials Project: {formula:Mg7P2(HO2)8,spaceGroup:P2_1/c,id:mp-699232} |
| RD_981499663513_000 | computation | Reference Data From Materials Project: {formula:LiZn2Fe9O16,spaceGroup:Cm,id:mp-771993} |
| RD_981558900358_000 | computation | Reference Data From Materials Project: {formula:Li4MnNb(WO6)2,spaceGroup:P1,id:mp-771868} |
| RD_981569813132_000 | computation | Reference Data From Materials Project: {formula:Li4Ti(TeO4)3,spaceGroup:P2,id:mp-850190} |
| RD_981572200561_000 | computation | Reference Data From Materials Project: {formula:Ga2P3H11O13,spaceGroup:P2_1,id:mp-721075} |
| RD_981576218940_000 | computation | Reference Data From Materials Project: {formula:SrSi2O5,spaceGroup:Cmce,id:mp-560886} |
| RD_981586237455_000 | computation | Reference Data From Materials Project: {formula:HoB7Mo3,spaceGroup:Pmnb,id:mp-504877} |
| RD_981610334150_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Li, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10173) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_981613051239_000 | computation | Reference Data From Materials Project: {formula:Ba3MgTa2O9,spaceGroup:P-3m1,id:mp-6325} |
| RD_981644098056_000 | computation | Reference Data From Materials Project: {formula:Ca2Fe2Si5HO15,spaceGroup:P-1,id:mp-743675} |
| RD_981659359159_000 | computation | Reference Data From Materials Project: {formula:ScPaTc2,spaceGroup:Fm-3m,id:mp-862612} |
| RD_981732629095_000 | computation | Reference Data From Materials Project: {formula:Tm2V2O7,spaceGroup:Fd-3m,id:mp-19036} |
| RD_981740909336_000 | computation | Reference Data From Materials Project: {formula:SnO2,spaceGroup:Fm-3m,id:mp-12979} |
| RD_981740912951_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ag, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-124) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_981758427818_000 | computation | Reference Data From Materials Project: {formula:Li4Nb2Cr3Ni3O16,spaceGroup:P1,id:mp-779200} |
| RD_981778989689_000 | computation | Reference Data From Materials Project: {formula:Tl2O,spaceGroup:C2/m,id:mp-551470} |
| RD_981793545382_000 | computation | Reference Data From Materials Project: {formula:TlF,spaceGroup:P4/nmm,id:mp-557835} |
| RD_981794236629_000 | computation | Reference Data From Materials Project: {formula:Gd3(MnC3)2,spaceGroup:P6_3/m,id:mp-28826} |
| RD_981799928202_000 | computation | Reference Data From Materials Project: {formula:CdH16C4(NCl2)2,spaceGroup:Pcab,id:mp-568812} |
| RD_981806644810_000 | computation | Reference Data From Materials Project: {formula:Hf2Al3,spaceGroup:F2dd,id:mp-846} |
| RD_981807542026_000 | computation | Reference Data From Materials Project: {formula:NaLi2MnPCO7,spaceGroup:P1,id:mp-774265} |
| RD_981810042317_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-765976} |
| RD_981816838127_000 | computation | Reference Data From Materials Project: {formula:CaI2,spaceGroup:P-3m1,id:mp-30031} |
| RD_981839296532_000 | computation | Reference Data From Materials Project: {formula:Na2GeH16Se3O8,spaceGroup:P2_1/c,id:mp-722266} |
| RD_981866396463_000 | computation | Reference Data From Materials Project: {formula:Li24Ti5Cr7O36,spaceGroup:P1,id:mp-771274} |
| RD_981889069719_000 | computation | Reference Data From Materials Project: {formula:Li17(WO3)19,spaceGroup:P-1,id:mp-705832} |
| RD_981894486681_000 | computation | Reference Data From Materials Project: {formula:EuPd2,spaceGroup:Fd-3m,id:mp-1854} |
| RD_981909162079_000 | computation | Reference Data From Materials Project: {formula:Li7Ti12NbO30,spaceGroup:R3,id:mp-767146} |
| RD_981931867684_000 | computation | Reference Data From Materials Project: {formula:SrCaI4,spaceGroup:P2_1/c,id:mp-755980} |
| RD_981945922969_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(PO3)4,spaceGroup:P2_1/c,id:mp-697850} |
| RD_981967320502_000 | computation | Reference Data From Materials Project: {formula:Tc3Pd,spaceGroup:P6_3/mmc,id:mp-861610} |
| RD_981972185931_000 | computation | Reference Data From Materials Project: {formula:Co,spaceGroup:P6_3mc,id:mp-669382} |
| RD_981980474367_000 | computation | Reference Data From Materials Project: {formula:LiMn2P2HO8,spaceGroup:P-1,id:mp-767685} |
| RD_981981202720_000 | computation | Reference Data From Materials Project: {formula:EuSr2Cu3(PbO4)2,spaceGroup:P4/mmm,id:mp-20041} |
| RD_981989138218_000 | computation | OSi in AFLOW crystal prototype A2B_oP24_48_eghi_m. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_982004260783_000 | computation | Reference Data From Materials Project: {formula:Zr2InC,spaceGroup:P6_3/mmc,id:mp-20004} |
| RD_982008677560_000 | computation | Reference Data From Materials Project: {formula:ZnNi,spaceGroup:Pm-3m,id:mp-1486} |
| RD_982046417287_000 | computation | Reference Data From Materials Project: {formula:CrP,spaceGroup:Pmnb,id:mp-21048} |
| RD_982057828699_000 | computation | Reference Data From Materials Project: {formula:CeAlO3,spaceGroup:R-3c,id:mp-3408} |
| RD_982067513829_000 | computation | Reference Data From Materials Project: {formula:Li6CrO4,spaceGroup:P4_2/nmc,id:mp-772552} |
| RD_982071135298_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2(SiO3)3,spaceGroup:P2_1/c,id:mp-762535} |
| RD_982074346481_000 | computation | Reference Data From Materials Project: {formula:BeRh,spaceGroup:Pm-3m,id:mp-11276} |
| RD_982076809664_000 | computation | Reference Data From Materials Project: {formula:SiP2O7,spaceGroup:P6_3/m,id:mp-554758} |
| RD_982083828179_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_259056620420_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_259056620420_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_982092361797_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:Pnma,id:mp-762994} |
| RD_982117840775_000 | computation | Reference Data From Materials Project: {formula:YbB4Os,spaceGroup:Pbam,id:mp-865902} |
| RD_982129661883_000 | computation | Reference Data From Materials Project: {formula:Li3V2(O2F)2,spaceGroup:P1,id:mp-764421} |
| RD_982136973781_000 | computation | Reference Data From Materials Project: {formula:KGd(PO3)4,spaceGroup:P2_1/c,id:mp-559799} |
| RD_982145221846_000 | computation | Reference Data From Materials Project: {formula:Li2TiCrO4,spaceGroup:P2/m,id:mp-769990} |
| RD_982145475801_000 | computation | Reference Data From Materials Project: {formula:Te2As2Se8S(OF6)2,spaceGroup:P2_1/c,id:mp-557236} |
| RD_982153378196_000 | computation | Reference Data From Materials Project: {formula:Mo(HO2)2,spaceGroup:P1,id:mp-625563} |
| RD_982157061927_000 | computation | Reference Data From Materials Project: {formula:CsErCdTe3,spaceGroup:Cmcm,id:mp-12488} |
| RD_982170747599_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:R3,id:mp-32350} |
| RD_982187959951_000 | computation | Reference Data From Materials Project: {formula:In3Au7,spaceGroup:P-3,id:mp-567550} |
| RD_982210309963_000 | computation | Reference Data From Materials Project: {formula:N2,spaceGroup:P6_3/mmc,id:mp-12103} |
| RD_982211642179_000 | computation | Reference Data From Materials Project: {formula:Ta2Cl5,spaceGroup:Ia-3d,id:mp-23274} |
| RD_982214405134_000 | computation | Reference Data From Materials Project: {formula:Tb2Ru2O7,spaceGroup:Fd-3m,id:mp-15161} |
| RD_982221817551_000 | computation | Reference Data From Materials Project: {formula:SbRhO4,spaceGroup:I4_1md,id:mp-754757} |
| RD_982228254204_000 | computation | Reference Data From Materials Project: {formula:In7Te10,spaceGroup:R32,id:mp-669311} |
| RD_982233627814_000 | computation | Reference Data From Materials Project: {formula:LaCo9Si4,spaceGroup:I4/mcm,id:mp-568056} |
| RD_982238306654_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_770458678607_000 and ClusterEnergyAndForces_6atom_Si__TE_770458678607_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_982246023066_000 | computation | Reference Data From Materials Project: {formula:PrYO2,spaceGroup:R-3m,id:mp-753298} |
| RD_982247833459_000 | computation | Reference Data From Materials Project: {formula:Tm2MgIn,spaceGroup:Fm-3m,id:mp-865359} |
| RD_982250076641_000 | computation | Reference Data From Materials Project: {formula:TbCl3,spaceGroup:P6_3/m,id:mp-568170} |
| RD_982260569425_000 | computation | Reference Data From Materials Project: {formula:Mg(FeO2)2,spaceGroup:Fd-3m,id:mp-608885} |
| RD_982284700957_000 | computation | Reference Data From Materials Project: {formula:Tl5SnF9,spaceGroup:P2_1ma,id:mp-674395} |
| RD_982292395546_000 | computation | Reference Data From Materials Project: {formula:SrPrO3,spaceGroup:Pbnm,id:mp-20464} |
| RD_982323490546_000 | computation | Reference Data From Materials Project: {formula:TiNiSn,spaceGroup:F-43m,id:mp-623646} |
| RD_982325348072_000 | computation | Reference Data From Materials Project: {formula:SrB6,spaceGroup:Pm-3m,id:mp-242} |
| RD_982328596884_000 | computation | Reference Data From Materials Project: {formula:Co3WO8,spaceGroup:P6_3mc,id:mp-765823} |
| RD_982332240521_000 | computation | Reference Data From Materials Project: {formula:GaCl2,spaceGroup:Pnan,id:mp-568848} |
| RD_982332359378_000 | computation | Reference Data From Materials Project: {formula:Y5U2O12,spaceGroup:P1,id:mp-531484} |
| RD_982354464226_000 | computation | Reference Data From Materials Project: {formula:RbBe2P3O10,spaceGroup:C2/c,id:mp-557673} |
| RD_982358316540_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3TeO8,spaceGroup:P6_3mc,id:mp-772379} |
| RD_982373851148_000 | computation | Reference Data From Materials Project: {formula:SiNi2,spaceGroup:Pmnb,id:mp-1118} |
| RD_982374637650_000 | computation | Reference Data From Materials Project: {formula:Li15Mn8P8(O4F)8,spaceGroup:P1,id:mp-765382} |
| RD_982376419153_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3MnO8,spaceGroup:P2_13,id:mp-775865} |
| RD_982390695179_000 | computation | Reference Data From Materials Project: {formula:InNi3,spaceGroup:P6_3/mmc,id:mp-22469} |
| RD_982405346128_000 | computation | Reference Data From Materials Project: {formula:Li2TiFe2O5,spaceGroup:C2/c,id:mp-769660} |
| RD_982412877498_000 | computation | Reference Data From Materials Project: {formula:SnH8(NCl3)2,spaceGroup:Fm-3m,id:mp-696275} |
| RD_982413756798_000 | computation | Y in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_982424562834_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_982444077311_000 | computation | Reference Data From Materials Project: {formula:Mn2VGe,spaceGroup:Fm-3m,id:mp-865554} |
| RD_982499870420_000 | computation | Reference Data From Materials Project: {formula:MgF2,spaceGroup:Pa3,id:mp-1746} |
| RD_982511451581_000 | computation | Reference Data From Materials Project: {formula:Ag6Mo2ClO7F3,spaceGroup:P3m1,id:mp-566886} |
| RD_982511599537_000 | computation | Reference Data From Materials Project: {formula:Ni7Te6(ClO9)2,spaceGroup:R-3,id:mp-647149} |
| RD_982535570629_000 | computation | Reference Data From Materials Project: {formula:NaSbO3,spaceGroup:Fd-3m,id:mp-20011} |
| RD_982541075270_000 | computation | Reference Data From Materials Project: {formula:KCu7TeS5ClO24,spaceGroup:P4/ncc,id:mp-653840} |
| RD_982551321524_000 | computation | Reference Data From Materials Project: {formula:LiGaRh2,spaceGroup:Fm-3m,id:mp-862730} |
| RD_982584508418_000 | computation | Reference Data From Materials Project: {formula:Li6MnV3(PO4)6,spaceGroup:P1,id:mp-764743} |
| RD_982601586205_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I4_1/amd,id:mp-639705} |
| RD_982613101376_000 | computation | Reference Data From Materials Project: {formula:Sr24Ni19O54,spaceGroup:P1,id:mp-698585} |
| RD_982615742393_000 | computation | Reference Data From Materials Project: {formula:RbCeSe2,spaceGroup:R-3m,id:mp-10777} |
| RD_982627264837_000 | computation | Reference Data From Materials Project: {formula:Mn3Ge,spaceGroup:Fm-3m,id:mp-865027} |
| RD_982643919760_000 | computation | Reference Data From Materials Project: {formula:K3AuO,spaceGroup:Pm-3m,id:mp-9200} |
| RD_982662809301_000 | computation | Reference Data From Materials Project: {formula:Co(PO3)3,spaceGroup:Pnaa,id:mp-763250} |
| RD_982670279492_000 | computation | Reference Data From Materials Project: {formula:NdNiSn,spaceGroup:Pmnb,id:mp-20490} |
| RD_982674723059_000 | computation | Reference Data From Materials Project: {formula:Cd4P2Br3,spaceGroup:Pa3,id:mp-28914} |
| RD_982691427991_000 | computation | Reference Data From Materials Project: {formula:Nd2Te4MoO14,spaceGroup:P-1,id:mp-566059} |
| RD_982695259112_000 | computation | Reference Data From Materials Project: {formula:V2(OF)3,spaceGroup:P1,id:mp-850989} |
| RD_982713664106_000 | computation | Reference Data From Materials Project: {formula:Yb2AgPb,spaceGroup:Fm-3m,id:mp-865662} |
| RD_982745370602_000 | computation | Reference Data From Materials Project: {formula:Li3CrO3,spaceGroup:P-31c,id:mp-770755} |
| RD_982753122791_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P-1,id:mp-780102} |
| RD_982777887937_000 | computation | Reference Data From Materials Project: {formula:Li3Sb3(PO4)4,spaceGroup:P1,id:mp-27111} |
| RD_982803458276_000 | computation | Reference Data From Materials Project: {formula:ErMnGe,spaceGroup:Pmnb,id:mp-20172} |
| RD_982814936998_000 | computation | Reference Data From Materials Project: {formula:SrV6O11,spaceGroup:P6_3/mmc,id:mp-25128} |
| RD_982831181324_000 | computation | Reference Data From Materials Project: {formula:RbGeBr3,spaceGroup:Pbn2_1,id:mp-28558} |
| RD_982833844209_000 | computation | Reference Data From Materials Project: {formula:Nd(FeSi)2,spaceGroup:I4/mmm,id:mp-3489} |
| RD_982906421958_000 | computation | Reference Data From Materials Project: {formula:Na2Si4(CuO4)3,spaceGroup:Pnma,id:mp-649944} |
| RD_982911211482_000 | computation | Reference Data From Materials Project: {formula:BaYI5,spaceGroup:P2_1/c,id:mp-772077} |
| RD_982913534591_000 | computation | Reference Data From Materials Project: {formula:BaCa2I6,spaceGroup:P-31m,id:mp-757074} |
| RD_982944563366_000 | computation | Reference Data From Materials Project: {formula:InBiO3,spaceGroup:Pm-3m,id:mp-545379} |
| RD_982947244497_000 | computation | Reference Data From Materials Project: {formula:TaAlPt,spaceGroup:F-43m,id:mp-961679} |
| RD_982948261850_000 | computation | Reference Data From Materials Project: {formula:Na4CoO4,spaceGroup:Pc,id:mp-777714} |
| RD_982948416835_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_036983579414_000 and ClusterEnergyAndForces_6atom_Si__TE_036983579414_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_982961169948_000 | computation | Reference Data From Materials Project: {formula:Sr3Nb2CoO9,spaceGroup:P2_1/c,id:mp-640747} |
| RD_982976574257_000 | computation | Reference Data From Materials Project: {formula:Nb2NiO6,spaceGroup:C2/m,id:mp-690575} |
| RD_982981192333_000 | computation | Reference Data From Materials Project: {formula:AlTeO4,spaceGroup:Pbcn,id:mp-752394} |
| RD_982987299379_000 | computation | Reference Data From Materials Project: {formula:LiBi(PO3)4,spaceGroup:P2_1,id:mp-673098} |
| RD_983009143551_000 | computation | Reference Data From Materials Project: {formula:VCoO4,spaceGroup:Pmnb,id:mp-771556} |
| RD_983019667428_000 | computation | Reference Data From Materials Project: {formula:SrSnO3,spaceGroup:I4/mcm,id:mp-12867} |
| RD_983044710046_000 | computation | Reference Data From Materials Project: {formula:Ca4Hg9,spaceGroup:P-43m,id:mp-12541} |
| RD_983056337376_000 | computation | Reference Data From Materials Project: {formula:MoC,spaceGroup:P6_3/mmc,id:mp-15798} |
| RD_983060051671_000 | computation | Reference Data From Materials Project: {formula:BaLaZnRuO6,spaceGroup:I-4,id:mp-677191} |
| RD_983066653263_000 | computation | Reference Data From Materials Project: {formula:Cs2KCrF6,spaceGroup:Fm-3m,id:mp-560956} |
| RD_983082497273_000 | computation | Reference Data From Materials Project: {formula:SmCu5,spaceGroup:P6/mmm,id:mp-227} |
| RD_983096276088_000 | computation | Reference Data From Materials Project: {formula:LiTe3,spaceGroup:P-3c1,id:mp-27466} |
| RD_983102793959_000 | computation | Reference Data From Materials Project: {formula:In(FeO2)2,spaceGroup:R-3m,id:mp-24931} |
| RD_983115718593_000 | computation | Reference Data From Materials Project: {formula:HfZrO4,spaceGroup:Cmmm,id:mp-754478} |
| RD_983124132168_000 | computation | Reference Data From Materials Project: {formula:TmNbOs2,spaceGroup:Fm-3m,id:mp-865241} |
| RD_983136934089_000 | computation | Reference Data From Materials Project: {formula:GaFeO3,spaceGroup:Pna2_1,id:mp-649086} |
| RD_983150281906_000 | computation | Reference Data From Materials Project: {formula:TmTe,spaceGroup:Pm-3m,id:mp-571233} |
| RD_983159249611_000 | computation | Reference Data From Materials Project: {formula:MnH18C4N8(ClO)4,spaceGroup:P2_1/c,id:mp-735514} |
| RD_983169220805_000 | computation | Reference Data From Materials Project: {formula:ZrCoSb,spaceGroup:F-43m,id:mp-22377} |
| RD_983190657965_000 | computation | Reference Data From Materials Project: {formula:TlS,spaceGroup:Pm-3m,id:mp-10632} |
| RD_983195687230_000 | computation | Reference Data From Materials Project: {formula:LaAsO4,spaceGroup:P2_1/c,id:mp-4917} |
| RD_983196140664_000 | computation | Reference Data From Materials Project: {formula:NbRu3,spaceGroup:Pm-3m,id:mp-11517} |
| RD_983201056209_000 | computation | Reference Data From Materials Project: {formula:YSi2,spaceGroup:P6/mmm,id:mp-2568} |
| RD_983235716762_000 | computation | Reference Data From Materials Project: {formula:Li3GaN2,spaceGroup:Ia3,id:mp-3887} |
| RD_983248725101_000 | computation | Reference Data From Materials Project: {formula:CeCo4B,spaceGroup:P6/mmm,id:mp-21878} |
| RD_983249666568_000 | computation | Reference Data From Materials Project: {formula:Li2MnF6,spaceGroup:P4_2/mnm,id:mp-778394} |
| RD_983265419635_000 | computation | Reference Data From Materials Project: {formula:Mg2NbFe,spaceGroup:Fm-3m,id:mp-631386} |
| RD_983277008191_000 | computation | Reference Data From Materials Project: {formula:AsPd3Pb2,spaceGroup:Ccm2_1,id:mp-20257} |
| RD_983295297707_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_537577604193_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_537577604193_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_983302771839_000 | computation | Reference Data From Materials Project: {formula:LiCo2(CO3)4,spaceGroup:P2_1,id:mp-762937} |
| RD_983314232003_000 | computation | Reference Data From Materials Project: {formula:Tl8Cu4F11,spaceGroup:P1,id:mp-674421} |
| RD_983320898326_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_983325307879_000 | computation | Reference Data From Materials Project: {formula:Tl7Sb2,spaceGroup:Im-3m,id:mp-621624} |
| RD_983331497919_000 | computation | Reference Data From Materials Project: {formula:VMoO5,spaceGroup:Cm,id:mp-690110} |
| RD_983339031893_000 | computation | Reference Data From Materials Project: {formula:SrNd5Fe6(AsO)6,spaceGroup:P-1,id:mp-694989} |
| RD_983353127314_000 | computation | NiTi in AFLOW crystal prototype A3B_hP16_194_gh_ac (Ni3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_983383498745_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Cmcm,id:mp-758750} |
| RD_983385738058_000 | computation | Reference Data From Materials Project: {formula:MgSiO3,spaceGroup:Pna2_1,id:mp-642210} |
| RD_983414271589_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(PO4)3,spaceGroup:C2,id:mp-762846} |
| RD_983419619025_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_983444375159_000 | computation | Reference Data From Materials Project: {formula:Li(CuO)2,spaceGroup:P4_2/nmc,id:mp-553966} |
| RD_983451061666_000 | computation | Reference Data From Materials Project: {formula:B4PF9,spaceGroup:Pcmn,id:mp-27426} |
| RD_983453565834_000 | computation | Reference Data From Materials Project: {formula:BaBPO5,spaceGroup:P3_221,id:mp-6040} |
| RD_983455382444_000 | computation | Reference Data From Materials Project: {formula:NdB4,spaceGroup:P4/mbm,id:mp-1632} |
| RD_983473554393_000 | computation | Reference Data From Materials Project: {formula:Na4MnO4,spaceGroup:Pc,id:mp-776794} |
| RD_983476788106_000 | computation | Reference Data From Materials Project: {formula:LiH3(SeO3)2,spaceGroup:Pc,id:mp-696288} |
| RD_983484147264_000 | computation | Reference Data From Materials Project: {formula:Li7Fe7SiO16,spaceGroup:P1,id:mp-761622} |
| RD_983500080180_000 | computation | Reference Data From Materials Project: {formula:Li7La3Zr2O12,spaceGroup:I4_1/acd,id:mp-942733} |
| RD_983516464899_000 | computation | Reference Data From Materials Project: {formula:Tb2Co2I,spaceGroup:P6_3/mmc,id:mp-567614} |
| RD_983521305728_000 | computation | Reference Data From Materials Project: {formula:CdFeC5N6O,spaceGroup:Pmcn,id:mp-558869} |
| RD_983521447089_000 | computation | Reference Data From Materials Project: {formula:LiY2Ru,spaceGroup:Fm-3m,id:mp-862673} |
| RD_983526956132_000 | computation | Reference Data From Materials Project: {formula:SnMo3,spaceGroup:Pm-3n,id:mp-30788} |
| RD_983537275088_000 | computation | Reference Data From Materials Project: {formula:Nb5Ga4,spaceGroup:P6_3/mcm,id:mp-18032} |
| RD_983549569272_000 | computation | Reference Data From Materials Project: {formula:LiMnF5,spaceGroup:P2_1/c,id:mp-778657} |
| RD_983563890488_000 | computation | Reference Data From Materials Project: {formula:TlBiSe2,spaceGroup:R-3m,id:mp-29662} |
| RD_983569056403_000 | computation | Reference Data From Materials Project: {formula:HoH3,spaceGroup:P-3c1,id:mp-632656} |
| RD_983580906615_000 | computation | Reference Data From Materials Project: {formula:InFeCo2,spaceGroup:Fm-3m,id:mp-21211} |
| RD_983609913561_000 | computation | Reference Data From Materials Project: {formula:Ba2CoO4,spaceGroup:P2_1/c,id:mp-19625} |
| RD_983616549320_000 | computation | Reference Data From Materials Project: {formula:Li2TiCo2O5,spaceGroup:C2,id:mp-769648} |
| RD_983619445196_000 | computation | Reference Data From Materials Project: {formula:SrUO4,spaceGroup:C2/m,id:mp-697836} |
| RD_983623640075_000 | computation | Reference Data From Materials Project: {formula:GdInIr,spaceGroup:P-62m,id:mp-19745} |
| RD_983626872736_000 | computation | Reference Data From Materials Project: {formula:LiIO4,spaceGroup:P2_1/c,id:mp-757089} |
| RD_983643924441_000 | computation | Reference Data From Materials Project: {formula:LiVIr2,spaceGroup:Fm-3m,id:mp-867927} |
| RD_983655864929_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_983670321139_000 | computation | Reference Data From Materials Project: {formula:Ba2Y(CuO2)4,spaceGroup:Cmmm,id:mp-6789} |
| RD_983672779742_000 | computation | Reference Data From Materials Project: {formula:TlPd2Au,spaceGroup:Fm-3m,id:mp-865232} |
| RD_983702118098_000 | computation | Reference Data From Materials Project: {formula:Zn4Cu5(TeO6)3,spaceGroup:C2/c,id:mp-557936} |
| RD_983706792089_000 | computation | Reference Data From Materials Project: {formula:NiO2,spaceGroup:Immm,id:mp-25599} |
| RD_983734394724_000 | computation | Reference Data From Materials Project: {formula:LiHoS2,spaceGroup:R-3m,id:mp-15790} |
| RD_983746675268_000 | computation | Reference Data From Materials Project: {formula:NaCo3O4,spaceGroup:P4_122,id:mp-764473} |
| RD_983764053271_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:R-3c,id:mp-557076} |
| RD_983773012468_000 | computation | Reference Data From Materials Project: {formula:RbAu3Se2,spaceGroup:P-3m1,id:mp-9385} |
| RD_983783772156_000 | computation | Reference Data From Materials Project: {formula:LiV6F13,spaceGroup:P-1,id:mp-765295} |
| RD_983783842876_000 | computation | Reference Data From Materials Project: {formula:YCu2,spaceGroup:Imma,id:mp-2698} |
| RD_983783898071_000 | computation | NiZr in AFLOW crystal prototype A3B_hP8_194_h_c (Ni3Sn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_983788778737_000 | computation | Reference Data From Materials Project: {formula:BaNi9P5,spaceGroup:P6_3/mmc,id:mp-3202} |
| RD_983797387862_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(P2O7)2,spaceGroup:P-1,id:mp-32027} |
| RD_983805209549_000 | computation | Reference Data From Materials Project: {formula:NaSc(SiO3)2,spaceGroup:C2/c,id:mp-7074} |
| RD_983837958741_000 | computation | Reference Data From Materials Project: {formula:MnBi,spaceGroup:P6_3/mmc,id:mp-568382} |
| RD_983842259984_000 | computation | Reference Data From Materials Project: {formula:Li2MnH4(SO5)2,spaceGroup:P2_1/c,id:mp-772240} |
| RD_983846897194_000 | computation | Reference Data From Materials Project: {formula:Li2Ti2S5,spaceGroup:C2/c,id:mp-753863} |
| RD_983866725553_000 | computation | Reference Data From Materials Project: {formula:MoSO6,spaceGroup:C2/c,id:mp-579128} |
| RD_983875601987_000 | computation | Reference Data From Materials Project: {formula:KNa4GaO4,spaceGroup:Pcab,id:mp-14428} |
| RD_983877883427_000 | computation | Reference Data From Materials Project: {formula:BiS4N3Cl4,spaceGroup:P-1,id:mp-557484} |
| RD_983884328811_000 | computation | Reference Data From Materials Project: {formula:PbI2,spaceGroup:P3m1,id:mp-567246} |
| RD_983889567088_000 | computation | Reference Data From Materials Project: {formula:Na(ScI3)2,spaceGroup:P31c,id:mp-36235} |
| RD_983891065496_000 | computation | Reference Data From Materials Project: {formula:Nb17Ir3Se40,spaceGroup:C2/m,id:mp-674017} |
| RD_983932094150_000 | computation | Reference Data From Materials Project: {formula:MgSbPt,spaceGroup:F-43m,id:mp-10184} |
| RD_983932772905_000 | computation | Reference Data From Materials Project: {formula:SrGeO3,spaceGroup:C2/c,id:mp-17464} |
| RD_983943097872_000 | computation | Reference Data From Materials Project: {formula:Sn2N2O,spaceGroup:P-3m1,id:mp-777394} |
| RD_983946581334_000 | computation | Reference Data From Materials Project: {formula:Li4VF7,spaceGroup:F-43m,id:mp-762800} |
| RD_983959747168_000 | computation | Reference Data From Materials Project: {formula:Fe3O4,spaceGroup:C2/m,id:mp-715811} |
| RD_983966264683_000 | computation | Reference Data From Materials Project: {formula:VF5,spaceGroup:P2_1/c,id:mp-765783} |
| RD_983969304561_000 | computation | Reference Data From Materials Project: {formula:KLa2NbO6,spaceGroup:C2/m,id:mp-554034} |
| RD_983972893734_000 | computation | Reference Data From Materials Project: {formula:ZnNi,spaceGroup:F-43m,id:mp-567903} |
| RD_983993953353_000 | computation | Reference Data From Materials Project: {formula:CsSmZnSe3,spaceGroup:Cmcm,id:mp-505709} |
| RD_984000870997_000 | computation | Reference Data From Materials Project: {formula:TlSbTe2,spaceGroup:R-3m,id:mp-4573} |
| RD_984020424692_000 | computation | Reference Data From Materials Project: {formula:Yb(HO)3,spaceGroup:P6_3/m,id:mp-626413} |
| RD_984026870748_000 | computation | Reference Data From Materials Project: {formula:Sr2PrO4,spaceGroup:Pmcb,id:mp-19975} |
| RD_984031853751_000 | computation | Reference Data From Materials Project: {formula:YbLa5S8,spaceGroup:I-4,id:mp-676443} |
| RD_984047418149_000 | computation | Reference Data From Materials Project: {formula:Na3Sr3AlP4,spaceGroup:P6_3mc,id:mp-41095} |
| RD_984059082085_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:Cm2m,id:mp-765726} |
| RD_984075939344_000 | computation | Si in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_984085601960_000 | computation | Reference Data From Materials Project: {formula:Li2NbV3O8,spaceGroup:P6_3mc,id:mp-777682} |
| RD_984089540409_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2O5,spaceGroup:P2_1/c,id:mp-765505} |
| RD_984094142705_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5Ni3O16,spaceGroup:Cm,id:mp-769859} |
| RD_984098815460_000 | computation | Reference Data From Materials Project: {formula:Li2PrTl,spaceGroup:Fm-3m,id:mp-865715} |
| RD_984104580679_000 | computation | Reference Data From Materials Project: {formula:LiMn(SO4)2,spaceGroup:P1,id:mp-774465} |
| RD_984108189078_000 | computation | Reference Data From Materials Project: {formula:ZrZn2,spaceGroup:Fd-3m,id:mp-1401} |
| RD_984120225376_000 | computation | Reference Data From Materials Project: {formula:KCu3S2ClO9,spaceGroup:P2_1nb,id:mp-555595} |
| RD_984135843486_000 | computation | Reference Data From Materials Project: {formula:NaNbS2,spaceGroup:P6_3/mmc,id:mp-7937} |
| RD_984156355307_000 | computation | Reference Data From Materials Project: {formula:K2ReCl6,spaceGroup:Fm-3m,id:mp-22947} |
| RD_984162176210_000 | computation | Reference Data From Materials Project: {formula:Nd(In2Au)2,spaceGroup:Pmcn,id:mp-607126} |
| RD_984163711633_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5FeO12,spaceGroup:C2/m,id:mp-772699} |
| RD_984171664378_000 | computation | Reference Data From Materials Project: {formula:Sr2Sb3,spaceGroup:P2_1/c,id:mp-16897} |
| RD_984186616274_000 | computation | Reference Data From Materials Project: {formula:CsMnCl3,spaceGroup:R-3m,id:mp-23336} |
| RD_984196686501_000 | computation | Reference Data From Materials Project: {formula:NaLa2IrO6,spaceGroup:P2_1/c,id:mp-11914} |
| RD_984198456736_000 | computation | Reference Data From Materials Project: {formula:Li3AsO4,spaceGroup:P2_1nm,id:mp-9197} |
| RD_984203695903_000 | computation | Reference Data From Materials Project: {formula:Tb2Ti2O7,spaceGroup:P4_12_12,id:mp-769953} |
| RD_984206673370_000 | computation | Reference Data From Materials Project: {formula:SnI4,spaceGroup:P-43m,id:mp-571436} |
| RD_984214922313_000 | computation | Reference Data From Materials Project: {formula:Y2O3,spaceGroup:Ia3,id:mp-2652} |
| RD_984215047262_000 | computation | Reference Data From Materials Project: {formula:KInBr3,spaceGroup:P-3,id:mp-28529} |
| RD_984225740789_000 | computation | Reference Data From Materials Project: {formula:NaZnP2HClO7,spaceGroup:P4_12_12,id:mp-738635} |
| RD_984234955754_000 | computation | Reference Data From Materials Project: {formula:ErCu,spaceGroup:Pm-3m,id:mp-1955} |
| RD_984243041843_000 | computation | Reference Data From Materials Project: {formula:DyHoO3,spaceGroup:P6_3cm,id:mp-768145} |
| RD_984250908441_000 | computation | Reference Data From Materials Project: {formula:Ba2Ga6O11,spaceGroup:Pnnm,id:mp-778485} |
| RD_984257589916_000 | computation | Reference Data From Materials Project: {formula:Ca(AuF6)2,spaceGroup:P-4m2,id:mp-28153} |
| RD_984261359215_000 | computation | Reference Data From Materials Project: {formula:LiAg2F6,spaceGroup:P321,id:mp-753326} |
| RD_984266576887_000 | computation | Reference Data From Materials Project: {formula:Pr3Sn13Rh4,spaceGroup:Pm-3n,id:mp-683897} |
| RD_984274427120_000 | computation | Reference Data From Materials Project: {formula:Ti3H2O7,spaceGroup:Cm,id:mp-626557} |
| RD_984284466589_000 | computation | Reference Data From Materials Project: {formula:Al2P3H9(CO3)3,spaceGroup:P31c,id:mp-556858} |
| RD_984299088749_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_984316138672_000 | computation | Reference Data From Materials Project: {formula:Li6V3W3O16,spaceGroup:P1,id:mp-771515} |
| RD_984326091725_000 | computation | Reference Data From Materials Project: {formula:EuGePd,spaceGroup:P2_1/c,id:mp-20615} |
| RD_984339667098_000 | computation | Reference Data From Materials Project: {formula:LiFe(SeO3)2,spaceGroup:I-42d,id:mp-566507} |
| RD_984375962046_000 | computation | Reference Data From Materials Project: {formula:Rb28(Mg3In17)3,spaceGroup:Pm,id:mp-675046} |
| RD_984377446145_000 | computation | Reference Data From Materials Project: {formula:Ca(GaO2)2,spaceGroup:Pc2_1n,id:mp-559849} |
| RD_984394208330_000 | computation | Reference Data From Materials Project: {formula:Ta27S50,spaceGroup:P1,id:mp-530018} |
| RD_984414329074_000 | computation | Reference Data From Materials Project: {formula:NpSb,spaceGroup:P4/mmm,id:mp-20055} |
| RD_984421495487_000 | computation | Reference Data From Materials Project: {formula:LiCeTl2,spaceGroup:Fm-3m,id:mp-867295} |
| RD_984421688443_000 | computation | Reference Data From Materials Project: {formula:Ca(PPd)2,spaceGroup:I4/mmm,id:mp-6926} |
| RD_984423219280_000 | computation | Reference Data From Materials Project: {formula:MgZn2,spaceGroup:P6_3/mmc,id:mp-1124} |
| RD_984444527384_000 | computation | Reference Data From Materials Project: {formula:PrNb5O14,spaceGroup:Pnmm,id:mp-28707} |
| RD_984445645434_000 | computation | Reference Data From Materials Project: {formula:La2(WO4)3,spaceGroup:C2/c,id:mp-25192} |
| RD_984452284727_000 | computation | Reference Data From Materials Project: {formula:Gd2HgO4,spaceGroup:C2/m,id:mp-756040} |
| RD_984455728399_000 | computation | Reference Data From Materials Project: {formula:Na2PtO3,spaceGroup:C2/c,id:mp-38017} |
| RD_984472229132_000 | computation | Reference Data From Materials Project: {formula:La2P4O13,spaceGroup:C222_1,id:mp-771240} |
| RD_984481102062_000 | computation | Reference Data From Materials Project: {formula:ThInCu5,spaceGroup:Pmnb,id:mp-21670} |
| RD_984484219818_000 | computation | Reference Data From Materials Project: {formula:Sr2CuO3,spaceGroup:Immm,id:mp-5456} |
| RD_984522756704_000 | computation | Reference Data From Materials Project: {formula:LiAlPd2,spaceGroup:Fm-3m,id:mp-867820} |
| RD_984533662982_000 | computation | Reference Data From Materials Project: {formula:Na2Zn2(TeO3)3,spaceGroup:P6_3/m,id:mp-672223} |
| RD_984551527472_000 | computation | Reference Data From Materials Project: {formula:Ba21Ge2O5,spaceGroup:Fd-3m,id:mp-559274} |
| RD_984563120291_000 | computation | Reference Data From Materials Project: {formula:K2In2P2HO10,spaceGroup:P2_12_12_1,id:mp-733854} |
| RD_984564243004_000 | computation | Reference Data From Materials Project: {formula:Ca(AlSi)2,spaceGroup:P-3m1,id:mp-7704} |
| RD_984576653431_000 | computation | Reference Data From Materials Project: {formula:KPuO3,spaceGroup:Pm-3m,id:mp-863708} |
| RD_984602289650_000 | computation | Reference Data From Materials Project: {formula:Li3Cr3GaO8,spaceGroup:P1,id:mp-771374} |
| RD_984610962849_000 | computation | Reference Data From Materials Project: {formula:Li3V(BO3)2,spaceGroup:P-1,id:mp-779831} |
| RD_984627118594_000 | computation | Reference Data From Materials Project: {formula:Mg3In,spaceGroup:Pm-3m,id:mp-569125} |
| RD_984634316052_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_800485738459_000 and ClusterEnergyAndForces_3atom_Si__TE_800485738459_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_984644506784_000 | computation | Reference Data From Materials Project: {formula:TmTlO2,spaceGroup:R-3m,id:mp-754541} |
| RD_984656541893_000 | computation | Reference Data From Materials Project: {formula:CoH2SeO5,spaceGroup:C2/c,id:mp-25484} |
| RD_984658910916_000 | computation | Reference Data From Materials Project: {formula:LiDyS2,spaceGroup:I4_1/amd,id:mp-33667} |
| RD_984731373802_000 | computation | Reference Data From Materials Project: {formula:KAgF4,spaceGroup:I4/mcm,id:mp-7387} |
| RD_984743515710_000 | computation | Reference Data From Materials Project: {formula:Hf3Nb2Ga3,spaceGroup:P6_3/mcm,id:mp-30644} |
| RD_984748902517_000 | computation | Reference Data From Materials Project: {formula:Rb2Fe4O7,spaceGroup:P-31m,id:mp-771380} |
| RD_984779416971_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)3,spaceGroup:P-1,id:mp-31641} |
| RD_984782241870_000 | computation | Reference Data From Materials Project: {formula:Eu(Al4Fe)2,spaceGroup:Pmcb,id:mp-504740} |
| RD_984808071268_000 | computation | Reference Data From Materials Project: {formula:PmInCu2,spaceGroup:Fm-3m,id:mp-862916} |
| RD_984812818349_000 | computation | Reference Data From Materials Project: {formula:Li2CoSiO4,spaceGroup:P3_121,id:mp-762264} |
| RD_984837362478_000 | computation | Reference Data From Materials Project: {formula:TbSr2RuO6,spaceGroup:P2_1/c,id:mp-6068} |
| RD_984845024987_000 | computation | Reference Data From Materials Project: {formula:Sr3La2Cl12,spaceGroup:C2/c,id:mp-768615} |
| RD_984880079617_000 | computation | Reference Data From Materials Project: {formula:Dy2(SeO4)3,spaceGroup:C2/c,id:mp-769213} |
| RD_984881229670_000 | computation | Reference Data From Materials Project: {formula:BaWO4,spaceGroup:I4_1/a,id:mp-19048} |
| RD_984937859225_000 | computation | Reference Data From Materials Project: {formula:VH2,spaceGroup:Fm-3m,id:mp-24728} |
| RD_984961670773_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_984967480436_000 | computation | Reference Data From Materials Project: {formula:Cs2RbZrOF5,spaceGroup:I4mm,id:mp-42022} |
| RD_985001627333_000 | computation | Reference Data From Materials Project: {formula:La3MnBi5,spaceGroup:P6_3/mcm,id:mp-567915} |
| RD_985041280178_000 | computation | Reference Data From Materials Project: {formula:UIr2,spaceGroup:Fd-3m,id:mp-1655} |
| RD_985051744802_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:Pnab,id:mp-558964} |
| RD_985085321501_000 | computation | Reference Data From Materials Project: {formula:LuCo2Sn,spaceGroup:Fm-3m,id:mp-865797} |
| RD_985119508917_000 | computation | Reference Data From Materials Project: {formula:Er6Te2Ru,spaceGroup:P-62m,id:mp-754673} |
| RD_985143076524_000 | computation | Reference Data From Materials Project: {formula:Ho2S3,spaceGroup:I-42d,id:mp-32787} |
| RD_985143198340_000 | computation | Reference Data From Materials Project: {formula:TbB4,spaceGroup:P4/mbm,id:mp-19984} |
| RD_985145086354_000 | computation | FeSi in AFLOW crystal prototype AB2_oC48_64_df_2g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_985172340470_000 | computation | Reference Data From Materials Project: {formula:YCuSe2,spaceGroup:P3m1,id:mp-675902} |
| RD_985179129959_000 | computation | Reference Data From Materials Project: {formula:Ni17(As3O16)2,spaceGroup:P2/m,id:mp-764249} |
| RD_985200612412_000 | computation | Reference Data From Materials Project: {formula:Ge9Pd25,spaceGroup:P-3,id:mp-15843} |
| RD_985206697359_000 | computation | Reference Data From Materials Project: {formula:Tb2B2C3,spaceGroup:Cmmm,id:mp-568624} |
| RD_985217466380_000 | computation | Reference Data From Materials Project: {formula:Li3V4O8,spaceGroup:R-3m,id:mp-690504} |
| RD_985240774629_000 | computation | OSi in AFLOW crystal prototype A2B_oF48_70_ce_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_985255038734_000 | computation | Reference Data From Materials Project: {formula:Cs2Zn3S4,spaceGroup:Ibam,id:mp-505633} |
| RD_985259058575_000 | computation | CdTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_985264733023_000 | computation | Reference Data From Materials Project: {formula:Li3LaO3,spaceGroup:P-31c,id:mp-780226} |
| RD_985275999219_000 | computation | Reference Data From Materials Project: {formula:ZnPH7C2N4O5,spaceGroup:P2_1/c,id:mp-699466} |
| RD_985290820503_000 | computation | Reference Data From Materials Project: {formula:ScTe,spaceGroup:P6_3/mmc,id:mp-10026} |
| RD_985303749474_000 | computation | Reference Data From Materials Project: {formula:K3WF6,spaceGroup:Fm-3m,id:mp-555403} |
| RD_985304293937_000 | computation | Reference Data From Materials Project: {formula:ZrInAu2,spaceGroup:Fm-3m,id:mp-581707} |
| RD_985316560679_000 | computation | Reference Data From Materials Project: {formula:CaP,spaceGroup:P-62m,id:mp-1345} |
| RD_985317783872_000 | computation | Reference Data From Materials Project: {formula:VO,spaceGroup:R-3m,id:mp-714885} |
| RD_985329190805_000 | computation | Reference Data From Materials Project: {formula:MgNi2P,spaceGroup:Pcmn,id:mp-17942} |
| RD_985338114815_000 | computation | Reference Data From Materials Project: {formula:ZrH7CN4F5,spaceGroup:Pnma,id:mp-722270} |
| RD_985347761957_000 | computation | Reference Data From Materials Project: {formula:K2HgCl4,spaceGroup:Pcmn,id:mp-571661} |
| RD_985356481627_000 | computation | MoS in AFLOW crystal prototype A3B4_hR14_148_f_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_985370980157_000 | computation | Reference Data From Materials Project: {formula:AgH3O2,spaceGroup:Pbca,id:mp-769355} |
| RD_985381262380_000 | computation | Reference Data From Materials Project: {formula:Er2CuRu,spaceGroup:Fm-3m,id:mp-862944} |
| RD_985387265879_000 | computation | Reference Data From Materials Project: {formula:RuO4,spaceGroup:P-43n,id:mp-554791} |
| RD_985391620002_000 | computation | Reference Data From Materials Project: {formula:CrH,spaceGroup:Fm-3m,id:mp-24287} |
| RD_985398465013_000 | computation | Reference Data From Materials Project: {formula:HfGaRu2,spaceGroup:Fm-3m,id:mp-865010} |
| RD_985400729795_000 | computation | Reference Data From Materials Project: {formula:SmInRh,spaceGroup:P-62m,id:mp-20789} |
| RD_985404129590_000 | computation | Reference Data From Materials Project: {formula:Pr,spaceGroup:I4/mmm,id:mp-568938} |
| RD_985409803345_000 | computation | Reference Data From Materials Project: {formula:LiUN2,spaceGroup:I4_1/amd,id:mp-31066} |
| RD_985413560270_000 | computation | Reference Data From Materials Project: {formula:MnH8(NO5)2,spaceGroup:P2_1/c,id:mp-744148} |
| RD_985422591320_000 | computation | Reference Data From Materials Project: {formula:V4(OF3)3,spaceGroup:P1,id:mp-774383} |
| RD_985435769132_000 | computation | Reference Data From Materials Project: {formula:Sr2CoSe2(ClO3)2,spaceGroup:P2_1/c,id:mp-606901} |
| RD_985452644724_000 | computation | Reference Data From Materials Project: {formula:Mn4Be3Si3TeO12,spaceGroup:P-43n,id:mp-25022} |
| RD_985462547409_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pmma,id:mp-600038} |
| RD_985470631207_000 | computation | Reference Data From Materials Project: {formula:LiLa5Ti8O24,spaceGroup:Cm,id:mp-768320} |
| RD_985471267756_000 | computation | Reference Data From Materials Project: {formula:LiCo3O4,spaceGroup:Cmmm,id:mp-771200} |
| RD_985481208038_000 | computation | Reference Data From Materials Project: {formula:K2Sn2S5,spaceGroup:C2/c,id:mp-8965} |
| RD_985482688469_000 | computation | Reference Data From Materials Project: {formula:Li2B5SbO10,spaceGroup:P2_1/c,id:mp-769374} |
| RD_985515167661_000 | computation | Reference Data From Materials Project: {formula:YInCu2,spaceGroup:Fm-3m,id:mp-19946} |
| RD_985544562987_000 | computation | Reference Data From Materials Project: {formula:TlS,spaceGroup:P4_12_12,id:mp-561066} |
| RD_985550461878_000 | computation | Reference Data From Materials Project: {formula:La(BIr)4,spaceGroup:P4_2/n,id:mp-9596} |
| RD_985575843754_000 | computation | Zn in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_985579244601_000 | computation | Reference Data From Materials Project: {formula:Eu2PI,spaceGroup:R-3m,id:mp-569689} |
| RD_985594322282_000 | computation | Reference Data From Materials Project: {formula:Ca(NdTe2)2,spaceGroup:I-42d,id:mp-37263} |
| RD_985596982650_000 | computation | Reference Data From Materials Project: {formula:LuPd,spaceGroup:Pm-3m,id:mp-2205} |
| RD_985616118221_000 | computation | Reference Data From Materials Project: {formula:HoNiGe,spaceGroup:Pmnb,id:mp-542171} |
| RD_985623223278_000 | computation | Reference Data From Materials Project: {formula:Ca2Bi,spaceGroup:I4/mmm,id:mp-569535} |
| RD_985627833828_000 | computation | Reference Data From Materials Project: {formula:TaCr2,spaceGroup:Fd-3m,id:mp-2385} |
| RD_985631604123_000 | computation | Reference Data From Materials Project: {formula:TbSi2Ni,spaceGroup:Cmcm,id:mp-4993} |
| RD_985665300678_000 | computation | Reference Data From Materials Project: {formula:NaBeH3,spaceGroup:Pm-3m,id:mp-23729} |
| RD_985677393355_000 | computation | Reference Data From Materials Project: {formula:CuH2SO5,spaceGroup:P-1,id:mp-24522} |
| RD_985683534944_000 | computation | Reference Data From Materials Project: {formula:FeCuO2,spaceGroup:P6_3/mmc,id:mp-505110} |
| RD_985713199885_000 | computation | Reference Data From Materials Project: {formula:Er2Ru2O7,spaceGroup:Fd-3m,id:mp-30902} |
| RD_985745540739_000 | computation | Reference Data From Materials Project: {formula:Cs2MgH12(SeO7)2,spaceGroup:P2_1/c,id:mp-779875} |
| RD_985756967240_000 | computation | Reference Data From Materials Project: {formula:KBa3Ca4V7Cu3O28,spaceGroup:P6_3mc,id:mp-567061} |
| RD_985770314454_000 | computation | Reference Data From Materials Project: {formula:Ho(MnSi)2,spaceGroup:I4/mmm,id:mp-5796} |
| RD_985775157439_000 | computation | Reference Data From Materials Project: {formula:ScH6N2Cl3,spaceGroup:P-1,id:mp-505794} |
| RD_985777817984_000 | computation | Reference Data From Materials Project: {formula:TiAs,spaceGroup:P6_3/mmc,id:mp-568908} |
| RD_985788930549_000 | computation | Reference Data From Materials Project: {formula:Cr2GaN,spaceGroup:P6_3/mmc,id:mp-10371} |
| RD_985789441890_000 | computation | Reference Data From Materials Project: {formula:Li5Mn(SiO4)2,spaceGroup:C2,id:mp-868532} |
| RD_985813754011_000 | computation | Reference Data From Materials Project: {formula:Ti4O7,spaceGroup:P-1,id:mp-561002} |
| RD_985819536059_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_985822845449_000 | computation | Reference Data From Materials Project: {formula:La3ScBi5,spaceGroup:P6_3/mcm,id:mp-569411} |
| RD_985828771326_000 | computation | Reference Data From Materials Project: {formula:Li2MnSiO4,spaceGroup:Pmnb,id:mp-849238} |
| RD_985835027591_000 | computation | Reference Data From Materials Project: {formula:EuPd3,spaceGroup:Pm-3m,id:mp-636279} |
| RD_985858327821_000 | computation | Reference Data From Materials Project: {formula:Ni3Pt,spaceGroup:Pm-3m,id:mp-12798} |
| RD_985860791486_000 | computation | Reference Data From Materials Project: {formula:NaCoPO4,spaceGroup:P6_5,id:mp-683773} |
| RD_985863924598_000 | computation | Reference Data From Materials Project: {formula:LuAlO3,spaceGroup:R-3c,id:mp-754435} |
| RD_985868390742_000 | computation | Reference Data From Materials Project: {formula:P2Pb3S8,spaceGroup:P2_13,id:mp-28140} |
| RD_985886448012_000 | computation | Reference Data From Materials Project: {formula:Ba(CuS)2,spaceGroup:Pmnb,id:mp-5970} |
| RD_985897804217_000 | computation | FeSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_985898178150_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3WO8,spaceGroup:R-3m,id:mp-778766} |
| RD_985898870024_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:P1,id:mp-764800} |
| RD_985906659553_000 | computation | Reference Data From Materials Project: {formula:LiTi(PO3)4,spaceGroup:P2_1/c,id:mp-758496} |
| RD_985907523388_000 | computation | Reference Data From Materials Project: {formula:Rb3Sb2Au3,spaceGroup:R-3m,id:mp-9274} |
| RD_985909192668_000 | computation | Reference Data From Materials Project: {formula:Be2RuPt,spaceGroup:Fm-3m,id:mp-865021} |
| RD_985909824597_000 | computation | Reference Data From Materials Project: {formula:GdB2Rh2C,spaceGroup:I4/mmm,id:mp-19756} |
| RD_985916410119_000 | computation | Reference Data From Materials Project: {formula:Pr(FeP3)4,spaceGroup:Im3,id:mp-16430} |
| RD_985924062414_000 | computation | Reference Data From Materials Project: {formula:KCa4(BO3)3,spaceGroup:C2cm,id:mp-555023} |
| RD_985949769089_000 | computation | Reference Data From Materials Project: {formula:Li3Bi(PO4)2,spaceGroup:P-3,id:mp-684028} |
| RD_985983850862_000 | computation | Reference Data From Materials Project: {formula:LiGe2(PO4)3,spaceGroup:R-3c,id:mp-541272} |
| RD_986028286891_000 | computation | Reference Data From Materials Project: {formula:Li3Ti(PO4)2,spaceGroup:P2_1/c,id:mp-757325} |
| RD_986029779262_000 | computation | AlCu in AFLOW crystal prototype AB_mC20_12_a2i_c2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_986063844349_000 | computation | Reference Data From Materials Project: {formula:Mn2O7,spaceGroup:P2_1/c,id:mp-554850} |
| RD_986071309282_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_986079103799_000 | computation | Reference Data From Materials Project: {formula:P2WO7,spaceGroup:Pa3,id:mp-542006} |
| RD_986114080908_000 | computation | Reference Data From Materials Project: {formula:B17F27,spaceGroup:P-1,id:mp-30935} |
| RD_986115383860_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe(BO3)4,spaceGroup:P1,id:mp-773548} |
| RD_986118284817_000 | computation | Reference Data From Materials Project: {formula:Li2MnO2,spaceGroup:Immm,id:mp-774124} |
| RD_986129181248_000 | computation | Reference Data From Materials Project: {formula:PrMgCd2,spaceGroup:Fm-3m,id:mp-867178} |
| RD_986142855122_000 | computation | Reference Data From Materials Project: {formula:SmGa5Co,spaceGroup:P4/mmm,id:mp-19988} |
| RD_986156504450_000 | computation | Reference Data From Materials Project: {formula:LiFe2(PO4)2,spaceGroup:Pc,id:mp-767225} |
| RD_986165360382_000 | computation | Reference Data From Materials Project: {formula:Cs3LaO3,spaceGroup:P2_1/c,id:mp-768536} |
| RD_986169317272_000 | computation | Reference Data From Materials Project: {formula:PmMgAu2,spaceGroup:Fm-3m,id:mp-862933} |
| RD_986196446718_000 | computation | Reference Data From Materials Project: {formula:Li2V3WO8,spaceGroup:P4_332,id:mp-774304} |
| RD_986198318680_000 | computation | Reference Data From Materials Project: {formula:AsRh,spaceGroup:Pmnb,id:mp-22079} |
| RD_986199603319_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_986205064294_000 | computation | Reference Data From Materials Project: {formula:Mn4Bi3NO15,spaceGroup:P312,id:mp-565428} |
| RD_986217703010_000 | computation | Reference Data From Materials Project: {formula:Li3Nb7O19,spaceGroup:P6_3/m,id:mp-772176} |
| RD_986241077545_000 | computation | Reference Data From Materials Project: {formula:K2Zr2O5,spaceGroup:Pnan,id:mp-27522} |
| RD_986246097033_000 | computation | Reference Data From Materials Project: {formula:Ba2Co2ClF7,spaceGroup:P2_1/m,id:mp-567145} |
| RD_986252736145_000 | computation | Reference Data From Materials Project: {formula:Pb9(Br5O2)2,spaceGroup:P4/n,id:mp-28041} |
| RD_986254743298_000 | computation | Reference Data From Materials Project: {formula:Rb2NaTmCl6,spaceGroup:Fm-3m,id:mp-567498} |
| RD_986270645679_000 | computation | Reference Data From Materials Project: {formula:V5Si3,spaceGroup:P6_3/mcm,id:mp-570483} |
| RD_986323107722_000 | computation | Reference Data From Materials Project: {formula:Er2ReC2,spaceGroup:Pmnb,id:mp-20799} |
| RD_986331307025_000 | computation | Reference Data From Materials Project: {formula:La2GaN3,spaceGroup:C2/c,id:mp-568036} |
| RD_986342316133_000 | computation | Reference Data From Materials Project: {formula:RbCd13,spaceGroup:Fm-3c,id:mp-1040} |
| RD_986400030802_000 | computation | Reference Data From Materials Project: {formula:CeSnIr,spaceGroup:P-62m,id:mp-20835} |
| RD_986418849671_000 | computation | Reference Data From Materials Project: {formula:MnH6(CO3)2,spaceGroup:P2_1/c,id:mp-25769} |
| RD_986424768349_000 | computation | Reference Data From Materials Project: {formula:Sr3GaSb3,spaceGroup:P2_1/c,id:mp-542625} |
| RD_986433751663_000 | computation | Reference Data From Materials Project: {formula:Mn2CoGe,spaceGroup:F-43m,id:mp-22289} |
| RD_986449924120_000 | computation | Reference Data From Materials Project: {formula:MnO2,spaceGroup:R-3m,id:mp-772598} |
| RD_986475908463_000 | computation | Reference Data From Materials Project: {formula:YTe,spaceGroup:Fm-3m,id:mp-1708} |
| RD_986480423488_000 | computation | Reference Data From Materials Project: {formula:PH7CN2O5,spaceGroup:Pbca,id:mp-542041} |
| RD_986495611808_000 | computation | Reference Data From Materials Project: {formula:Li2CrPCO7,spaceGroup:P2_1,id:mp-777037} |
| RD_986506293928_000 | computation | Reference Data From Materials Project: {formula:KVPCO7,spaceGroup:P2_1,id:mp-773290} |
| RD_986506701334_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(SiO4)2,spaceGroup:P1,id:mp-762851} |
| RD_986511925383_000 | computation | Reference Data From Materials Project: {formula:NpC,spaceGroup:Fm-3m,id:mp-2546} |
| RD_986513912252_000 | computation | Reference Data From Materials Project: {formula:Cs2DyCl5,spaceGroup:Pmnb,id:mp-540695} |
| RD_986518576566_000 | computation | Reference Data From Materials Project: {formula:H6CSN4,spaceGroup:P2_1/c,id:mp-24235} |
| RD_986541932587_000 | computation | Cs in AFLOW crystal prototype A_tI4_141_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_986553846892_000 | computation | Reference Data From Materials Project: {formula:LiB3P(HO3)3,spaceGroup:Pbcn,id:mp-850414} |
| RD_986560912412_000 | computation | Reference Data From Materials Project: {formula:Ce3Ta(ClO2)3,spaceGroup:P6_3/m,id:mp-558609} |
| RD_986575636355_000 | computation | Reference Data From Materials Project: {formula:Ac2SnHg,spaceGroup:Fm-3m,id:mp-864795} |
| RD_986621267075_000 | computation | Reference Data From Materials Project: {formula:BaTaO3,spaceGroup:Pm-3m,id:mp-754678} |
| RD_986650452782_000 | computation | Reference Data From Materials Project: {formula:HgH4C4(Br2N)2,spaceGroup:P2_1/c,id:mp-709400} |
| RD_986655412723_000 | computation | Reference Data From Materials Project: {formula:NiP2O7,spaceGroup:P2_1/c,id:mp-32334} |
| RD_986662435320_000 | computation | Reference Data From Materials Project: {formula:Li2Co3(SeO3)4,spaceGroup:P2_1/c,id:mp-699738} |
| RD_986665086329_000 | computation | Reference Data From Materials Project: {formula:Al2H10S3O17,spaceGroup:P2_1/c,id:mp-757796} |
| RD_986683824985_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3MnO8,spaceGroup:R-3m,id:mp-771753} |
| RD_986696128000_000 | computation | Reference Data From Materials Project: {formula:TiSe,spaceGroup:P6_3/mmc,id:mp-568789} |
| RD_986703905765_000 | computation | Reference Data From Materials Project: {formula:FeSi,spaceGroup:P2_13,id:mp-871} |
| RD_986710679403_000 | computation | Reference Data From Materials Project: {formula:Bi2Te2S,spaceGroup:C2/m,id:mp-632485} |
| RD_986718070378_000 | computation | Reference Data From Materials Project: {formula:LiMn2O3F,spaceGroup:Cm,id:mp-766865} |
| RD_986727324948_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:Pb2_1a,id:mp-767829} |
| RD_986750074253_000 | computation | Reference Data From Materials Project: {formula:MnNbRu2,spaceGroup:Fm-3m,id:mp-864992} |
| RD_986761033811_000 | computation | Reference Data From Materials Project: {formula:Li2V(PO4)2,spaceGroup:P-3,id:mp-32424} |
| RD_986768149169_000 | computation | Reference Data From Materials Project: {formula:Al2ZnS4,spaceGroup:Fd-3m,id:mp-4842} |
| RD_986817358494_000 | computation | Reference Data From Materials Project: {formula:AlSn2P(H3C)8,spaceGroup:P-1,id:mp-567609} |
| RD_986820619017_000 | computation | Reference Data From Materials Project: {formula:CrCl2,spaceGroup:Pmnn,id:mp-22857} |
| RD_986825720157_000 | computation | Reference Data From Materials Project: {formula:NaCuO2,spaceGroup:P-1,id:mp-754468} |
| RD_986829574971_000 | computation | Reference Data From Materials Project: {formula:Cr2PO5,spaceGroup:P-1,id:mp-770913} |
| RD_986833018264_000 | computation | Reference Data From Materials Project: {formula:Li3Ni4O4F3,spaceGroup:I4/mmm,id:mp-765443} |
| RD_986842796590_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_986860454640_000 | computation | Reference Data From Materials Project: {formula:SiIr,spaceGroup:Pmnb,id:mp-1128} |
| RD_986867692110_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556732} |
| RD_986888993761_000 | computation | Reference Data From Materials Project: {formula:K2LiAlF6,spaceGroup:P-3m1,id:mp-556996} |
| RD_986891774305_000 | computation | Reference Data From Materials Project: {formula:SrCa2I6,spaceGroup:P2_1/c,id:mp-780454} |
| RD_986920742646_000 | computation | Reference Data From Materials Project: {formula:PH4N(OF)2,spaceGroup:Pnma,id:mp-706976} |
| RD_986921965400_000 | computation | Reference Data From Materials Project: {formula:MnGeRh2,spaceGroup:Fm-3m,id:mp-4664} |
| RD_986975027639_000 | computation | Reference Data From Materials Project: {formula:LiH6BrO7,spaceGroup:P6_3mc,id:mp-23985} |
| RD_986980263306_000 | computation | Reference Data From Materials Project: {formula:Li2FeSi3O8,spaceGroup:P2_1,id:mp-767963} |
| RD_987006006825_000 | computation | Reference Data From Materials Project: {formula:Pu2BiAu,spaceGroup:Fm-3m,id:mp-861929} |
| RD_987012723734_000 | computation | Reference Data From Materials Project: {formula:Li3Zn2SbO6,spaceGroup:C2/m,id:mp-557328} |
| RD_987051455311_000 | computation | AlNb in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_987054943594_000 | computation | Reference Data From Materials Project: {formula:InHO2,spaceGroup:Pnnm,id:mp-632711} |
| RD_987059616942_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_766758182907_000 and ClusterEnergyAndForces_4atom_Si__TE_766758182907_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_987068787160_000 | computation | Reference Data From Materials Project: {formula:RbMgCl3,spaceGroup:P6_3/mmc,id:mp-27208} |
| RD_987077686676_000 | computation | Reference Data From Materials Project: {formula:Li2H2SO5,spaceGroup:P2_1,id:mp-23849} |
| RD_987088767337_000 | computation | Reference Data From Materials Project: {formula:Na2S,spaceGroup:Fm-3m,id:mp-648} |
| RD_987106823362_000 | computation | Reference Data From Materials Project: {formula:BaPbO3,spaceGroup:Pm-3m,id:mp-21280} |
| RD_987107683601_000 | computation | Reference Data From Materials Project: {formula:AlRe2,spaceGroup:I4/mmm,id:mp-10909} |
| RD_987121731855_000 | computation | Reference Data From Materials Project: {formula:Y2Mg,spaceGroup:Cmcm,id:mp-865583} |
| RD_987131787332_000 | computation | Reference Data From Materials Project: {formula:BaLa2ZnO5,spaceGroup:I4/mcm,id:mp-6793} |
| RD_987132685957_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2F7,spaceGroup:P-1,id:mp-765055} |
| RD_987184522699_000 | computation | Reference Data From Materials Project: {formula:Sm2TeO6,spaceGroup:P2_12_12_1,id:mp-772900} |
| RD_987207334800_000 | computation | Reference Data From Materials Project: {formula:Zr6Al16Ru7,spaceGroup:Fm-3m,id:mp-866136} |
| RD_987208779245_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4F,spaceGroup:Pc2_1n,id:mp-770575} |
| RD_987212974913_000 | computation | Reference Data From Materials Project: {formula:Li2MnCo3O8,spaceGroup:P6_3mc,id:mp-761718} |
| RD_987237001376_000 | computation | Reference Data From Materials Project: {formula:NbZnRu2,spaceGroup:Fm-3m,id:mp-864840} |
| RD_987264600923_000 | computation | Hf in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_987269868980_000 | computation | Reference Data From Materials Project: {formula:Nd3Se4,spaceGroup:I-43d,id:mp-568098} |
| RD_987316380584_000 | computation | Reference Data From Materials Project: {formula:Li3V(PO4)2,spaceGroup:P-1,id:mp-761379} |
| RD_987342107923_000 | computation | Reference Data From Materials Project: {formula:YTl5Co2(NO2)12,spaceGroup:Pn3,id:mp-705084} |
| RD_987358601461_000 | computation | Reference Data From Materials Project: {formula:Ce(SiNi)2,spaceGroup:I4/mmm,id:mp-4537} |
| RD_987373030383_000 | computation | Reference Data From Materials Project: {formula:Sn2H10C4N2O9F2,spaceGroup:P2_1/c,id:mp-738663} |
| RD_987388083941_000 | computation | Reference Data From Materials Project: {formula:LiCo(PO3)4,spaceGroup:Cc,id:mp-31603} |
| RD_987390328610_000 | computation | Reference Data From Materials Project: {formula:LaCoCu12,spaceGroup:Fm-3c,id:mp-13486} |
| RD_987400618760_000 | computation | Reference Data From Materials Project: {formula:BaTaS3,spaceGroup:P6_3/mmc,id:mp-4001} |
| RD_987406616583_000 | computation | Reference Data From Materials Project: {formula:NbZn3,spaceGroup:Pm-3m,id:mp-953} |
| RD_987428474259_000 | computation | Reference Data From Materials Project: {formula:RbCrO2,spaceGroup:R-3m,id:mp-772231} |
| RD_987432531554_000 | computation | Reference Data From Materials Project: {formula:Sm2Ti2O7,spaceGroup:Fd-3m,id:mp-3335} |
| RD_987432915617_000 | computation | Reference Data From Materials Project: {formula:TiNbRe2,spaceGroup:Fm-3m,id:mp-865653} |
| RD_987454255759_000 | computation | Reference Data From Materials Project: {formula:K2P2H2O7,spaceGroup:P-1,id:mp-721463} |
| RD_987458530460_000 | computation | Reference Data From Materials Project: {formula:DyTh,spaceGroup:Pm-3m,id:mp-20379} |
| RD_987458904056_000 | computation | Reference Data From Materials Project: {formula:Hf3(SiCu2)2,spaceGroup:P-62m,id:mp-15987} |
| RD_987475895534_000 | computation | NiTi in AFLOW crystal prototype AB_mP4_11_e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_987480344448_000 | computation | Reference Data From Materials Project: {formula:UTeP,spaceGroup:I4/mmm,id:mp-7170} |
| RD_987500453202_000 | computation | Reference Data From Materials Project: {formula:ScGaRh2,spaceGroup:Fm-3m,id:mp-867928} |
| RD_987515514749_000 | computation | Reference Data From Materials Project: {formula:LiMnO2,spaceGroup:Cc,id:mp-775531} |
| RD_987531881988_000 | computation | Reference Data From Materials Project: {formula:Cs2UTa6(Cl5O)3,spaceGroup:P-31c,id:mp-669339} |
| RD_987534498073_000 | computation | Reference Data From Materials Project: {formula:Ti(Ag4S3)2,spaceGroup:Pc2_1n,id:mp-557833} |
| RD_987547321888_000 | computation | Reference Data From Materials Project: {formula:K2TcCl6,spaceGroup:Fm-3m,id:mp-27632} |
| RD_987607175432_000 | computation | OV 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_987609041776_000 | computation | Reference Data From Materials Project: {formula:InAgS2,spaceGroup:R-3m,id:mp-20162} |
| RD_987623353728_000 | computation | Reference Data From Materials Project: {formula:AlRh,spaceGroup:Pm-3m,id:mp-364} |
| RD_987628681383_000 | computation | Reference Data From Materials Project: {formula:W2N,spaceGroup:P-3m1,id:mp-27943} |
| RD_987641904752_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P2_1/c,id:mp-768031} |
| RD_987644002979_000 | computation | Reference Data From Materials Project: {formula:Mn2Fe3(SiO4)3,spaceGroup:Ia-3d,id:mp-567109} |
| RD_987674212713_000 | computation | Reference Data From Materials Project: {formula:Ti3Sn,spaceGroup:Pm-3m,id:mp-570691} |
| RD_987674261811_000 | computation | Reference Data From Materials Project: {formula:K2La6OsI12,spaceGroup:P2_1/c,id:mp-569161} |
| RD_987728499499_000 | computation | Reference Data From Materials Project: {formula:V2O3F,spaceGroup:C2mm,id:mp-763947} |
| RD_987743496820_000 | computation | Reference Data From Materials Project: {formula:Li4CrP6(H4O11)2,spaceGroup:P-1,id:mp-775207} |
| RD_987745886607_000 | computation | Reference Data From Materials Project: {formula:Np(CrSi)2,spaceGroup:I4/mmm,id:mp-12085} |
| RD_987775630347_000 | computation | Reference Data From Materials Project: {formula:Ba5(RuO5)2,spaceGroup:P6_3/mmc,id:mp-28908} |
| RD_987775700548_000 | computation | Reference Data From Materials Project: {formula:Na3FeO4,spaceGroup:P2/c,id:mp-778416} |
| RD_987775856574_000 | computation | Reference Data From Materials Project: {formula:Ge3(BiO3)4,spaceGroup:I-43d,id:mp-23560} |
| RD_987800393275_000 | computation | Reference Data From Materials Project: {formula:ScF3,spaceGroup:Pm-3m,id:mp-10694} |
| RD_987808626718_000 | computation | Reference Data From Materials Project: {formula:YbIn4Pt,spaceGroup:Ccmm,id:mp-21897} |
| RD_987814081443_000 | computation | Reference Data From Materials Project: {formula:DyIn,spaceGroup:Pm-3m,id:mp-257} |
| RD_987821486280_000 | computation | Reference Data From Materials Project: {formula:Li2V4O5F8,spaceGroup:C2/m,id:mp-764711} |
| RD_987830860750_000 | computation | Reference Data From Materials Project: {formula:Na4Bi2As(CO4)4,spaceGroup:Fddd,id:mp-769047} |
| RD_987832007920_000 | computation | Reference Data From Materials Project: {formula:Cr3Se4,spaceGroup:C2/m,id:mp-27840} |
| RD_987832205243_000 | computation | Reference Data From Materials Project: {formula:Cs3HgCl5,spaceGroup:Pnma,id:mp-27354} |
| RD_987841062653_000 | computation | Reference Data From Materials Project: {formula:Fe3Se4,spaceGroup:C2/m,id:mp-2780} |
| RD_987861904990_000 | computation | Reference Data From Materials Project: {formula:Gd4Au2O9,spaceGroup:Pbna,id:mp-623092} |
| RD_987888878421_000 | computation | Reference Data From Materials Project: {formula:Er2Te5O13,spaceGroup:P-1,id:mp-559304} |
| RD_987925024468_000 | computation | Reference Data From Materials Project: {formula:BaSnF6,spaceGroup:R-3,id:mp-8290} |
| RD_987946863274_000 | computation | Reference Data From Materials Project: {formula:LiNbGeO5,spaceGroup:Pmcn,id:mp-6456} |
| RD_987952945663_000 | computation | Reference Data From Materials Project: {formula:MgSc,spaceGroup:Pm-3m,id:mp-1174} |
| RD_988008191865_000 | computation | Reference Data From Materials Project: {formula:Na5LiN2,spaceGroup:Pm,id:mp-29930} |
| RD_988008588749_000 | computation | Reference Data From Materials Project: {formula:LiFe(CO3)2,spaceGroup:P2_1,id:mp-763588} |
| RD_988018322025_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:P6_3/mmc,id:mp-629015} |
| RD_988019797702_000 | computation | Reference Data From Materials Project: {formula:CaAlH5,spaceGroup:P2_1/c,id:mp-966582} |
| RD_988046907310_000 | computation | Reference Data From Materials Project: {formula:HoNi5,spaceGroup:P6/mmm,id:mp-1553} |
| RD_988049724249_000 | computation | Reference Data From Materials Project: {formula:Nb10Pb14O39,spaceGroup:P2_1,id:mp-707290} |
| RD_988067128289_000 | computation | Reference Data From Materials Project: {formula:Ba2CaI6,spaceGroup:C2/c,id:mp-753351} |
| RD_988074580107_000 | computation | Reference Data From Materials Project: {formula:Hg4HN3O10,spaceGroup:C2ce,id:mp-722980} |
| RD_988085982436_000 | computation | Reference Data From Materials Project: {formula:Ge19(PBr)4,spaceGroup:P-43n,id:mp-27625} |
| RD_988086651381_000 | computation | Reference Data From Materials Project: {formula:K3Co(NO2)6,spaceGroup:Fm3,id:mp-24871} |
| RD_988099717747_000 | computation | Reference Data From Materials Project: {formula:Sr5Bi3,spaceGroup:P6_3/mcm,id:mp-29620} |
| RD_988109247410_000 | computation | Reference Data From Materials Project: {formula:Cr3B4,spaceGroup:Immm,id:mp-889} |
| RD_988163575745_000 | computation | Reference Data From Materials Project: {formula:CsW3Br3Cl4,spaceGroup:P31c,id:mp-582076} |
| RD_988173642783_000 | computation | Reference Data From Materials Project: {formula:VTc2Ge,spaceGroup:Fm-3m,id:mp-865482} |
| RD_988175423497_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2P2(CO7)2,spaceGroup:P-1,id:mp-770307} |
| RD_988193203258_000 | computation | Reference Data From Materials Project: {formula:Mg3P2,spaceGroup:Pn-3m,id:mp-8085} |
| RD_988196860983_000 | computation | Reference Data From Materials Project: {formula:NdAl3Ni2,spaceGroup:P6/mmm,id:mp-7186} |
| RD_988202837380_000 | computation | Reference Data From Materials Project: {formula:Pm2SnPd,spaceGroup:Fm-3m,id:mp-864628} |
| RD_988206240900_000 | computation | Reference Data From Materials Project: {formula:LiMn4(PO4)3,spaceGroup:Pmcn,id:mp-849480} |
| RD_988209281865_000 | computation | Reference Data From Materials Project: {formula:LiNdO2,spaceGroup:P2_1/c,id:mp-756648} |
| RD_988217955115_000 | computation | Reference Data From Materials Project: {formula:LaBi3,spaceGroup:Pm-3m,id:mp-867248} |
| RD_988221508078_000 | computation | Reference Data From Materials Project: {formula:LiCuO2,spaceGroup:P3m1,id:mp-754912} |
| RD_988253006371_000 | computation | AlPd in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_988260483910_000 | computation | Reference Data From Materials Project: {formula:PbCSNCl,spaceGroup:Pmcn,id:mp-672333} |
| RD_988262197416_000 | computation | Reference Data From Materials Project: {formula:Li5Fe5O12,spaceGroup:P1,id:mp-762602} |
| RD_988268817272_000 | computation | Reference Data From Materials Project: {formula:Li6CrCoP2(CO7)2,spaceGroup:Pm,id:mp-767353} |
| RD_988299182928_000 | computation | Reference Data From Materials Project: {formula:Ba2FeO4,spaceGroup:P2_1/c,id:mp-561699} |
| RD_988314330497_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-611448} |
| RD_988344452610_000 | computation | Reference Data From Materials Project: {formula:K2P4PbO12,spaceGroup:Pbca,id:mp-667288} |
| RD_988359144875_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_988361062958_000 | computation | Reference Data From Materials Project: {formula:CeCoC2,spaceGroup:Cc,id:mp-20753} |
| RD_988378962243_000 | computation | Reference Data From Materials Project: {formula:MnCd4O5,spaceGroup:P-1,id:mp-766943} |
| RD_988418098766_000 | computation | Reference Data From Materials Project: {formula:Ta6S,spaceGroup:C2/c,id:mp-27467} |
| RD_988430570692_000 | computation | Reference Data From Materials Project: {formula:Bi2Pt,spaceGroup:P-3m1,id:mp-569581} |
| RD_988432425862_000 | computation | Reference Data From Materials Project: {formula:YMgAl,spaceGroup:P-62m,id:mp-13090} |
| RD_988437041693_000 | computation | Reference Data From Materials Project: {formula:Ti2C,spaceGroup:Fd-3m,id:mp-10721} |
| RD_988470832542_000 | computation | Reference Data From Materials Project: {formula:P3S3N6F5,spaceGroup:Pcab,id:mp-560409} |
| RD_988496844527_000 | computation | Reference Data From Materials Project: {formula:Hf5CuSn3,spaceGroup:P6_3/mcm,id:mp-31469} |
| RD_988507311046_000 | computation | Reference Data From Materials Project: {formula:U3Co7B2,spaceGroup:P6_3/mmc,id:mp-505344} |
| RD_988517921396_000 | computation | CaSi in AFLOW crystal prototype A2B_oP12_62_2c_c (metal-oxide; O2Zr1, ICSD #56696). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_988523376168_000 | computation | Reference Data From Materials Project: {formula:H3SNO3,spaceGroup:Pcab,id:mp-603327} |
| RD_988552576550_000 | computation | Reference Data From Materials Project: {formula:NaAlSi,spaceGroup:P4/nmm,id:mp-27335} |
| RD_988560301273_000 | computation | Reference Data From Materials Project: {formula:LiCa9Mn(PO4)7,spaceGroup:R3c,id:mp-567344} |
| RD_988569418904_000 | computation | Reference Data From Materials Project: {formula:UAs,spaceGroup:Fm-3m,id:mp-2104} |
| RD_988596581030_000 | computation | Cu in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_988597806925_000 | computation | Reference Data From Materials Project: {formula:Zn2NiRh,spaceGroup:Fm-3m,id:mp-864654} |
| RD_988601682573_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_988605797578_000 | computation | Reference Data From Materials Project: {formula:Nd2Sn2O7,spaceGroup:Fd-3m,id:mp-34910} |
| RD_988615066365_000 | computation | Reference Data From Materials Project: {formula:LiSb2P5O18,spaceGroup:P-1,id:mp-673090} |
| RD_988636241384_000 | computation | Reference Data From Materials Project: {formula:CsV3(SeO6)2,spaceGroup:P6_3,id:mp-25155} |
| RD_988636766847_000 | computation | Reference Data From Materials Project: {formula:Mg32Al36Ag13,spaceGroup:Im3,id:mp-31506} |
| RD_988638950454_000 | computation | Reference Data From Materials Project: {formula:Ti3Au,spaceGroup:Pm-3m,id:mp-11260} |
| RD_988641050856_000 | computation | Reference Data From Materials Project: {formula:Na5Mn2P(CO4)4,spaceGroup:F222,id:mp-771487} |
| RD_988658568800_000 | computation | Reference Data From Materials Project: {formula:Cs12Nb(In2As3)3,spaceGroup:P-1,id:mp-582185} |
| RD_988660558083_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556207} |
| RD_988666257281_000 | computation | Reference Data From Materials Project: {formula:Ce3Th4O14,spaceGroup:C2/m,id:mp-766570} |
| RD_988667739538_000 | computation | Reference Data From Materials Project: {formula:Ba6Na2Si4O15,spaceGroup:P2_1/c,id:mp-560889} |
| RD_988684745415_000 | computation | Reference Data From Materials Project: {formula:LiVBO4,spaceGroup:Ccc2,id:mp-770022} |
| RD_988710972655_000 | computation | Reference Data From Materials Project: {formula:Cu3AsS3,spaceGroup:I-43m,id:mp-504884} |
| RD_988749235023_000 | computation | Reference Data From Materials Project: {formula:YCdHg2,spaceGroup:Fm-3m,id:mp-865525} |
| RD_988750753690_000 | computation | CN in AFLOW crystal prototype A11B4_oP15_16_abcjku_u (carbo-nitride; C11N4, ICSD #184897). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_988755965526_000 | computation | Reference Data From Materials Project: {formula:ScHgW2,spaceGroup:Fm-3m,id:mp-631325} |
| RD_988760117994_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)4,spaceGroup:C2/m,id:mp-540331} |
| RD_988789616602_000 | computation | Reference Data From Materials Project: {formula:Li2AlFeO4,spaceGroup:Pca2_1,id:mp-770729} |
| RD_988793999193_000 | computation | Reference Data From Materials Project: {formula:GaPO4,spaceGroup:C222_1,id:mp-553932} |
| RD_988795695813_000 | computation | Reference Data From Materials Project: {formula:Li(FeO2)2,spaceGroup:C2/c,id:mp-764762} |
| RD_988808190307_000 | computation | Reference Data From Materials Project: {formula:NaMn6P7O24,spaceGroup:P2_1/m,id:mp-19564} |
| RD_988809475248_000 | computation | Reference Data From Materials Project: {formula:Ba2Ga2S5,spaceGroup:C2/c,id:mp-18421} |
| RD_988860421701_000 | computation | Reference Data From Materials Project: {formula:BeSe,spaceGroup:Fm-3m,id:mp-11335} |
| RD_988862638014_000 | computation | NiO in AFLOW crystal prototype AB2_mC6_12_a_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_988873402420_000 | computation | Reference Data From Materials Project: {formula:Li2BiBO4,spaceGroup:P2_1/c,id:mp-778115} |
| RD_988900312380_000 | computation | Reference Data From Materials Project: {formula:BaNa4Ti2Si10(BO15)2,spaceGroup:P-1,id:mp-684696} |
| RD_988901129424_000 | computation | Reference Data From Materials Project: {formula:CsK2BiCl6,spaceGroup:C2/c,id:mp-571371} |
| RD_988906820461_000 | computation | Reference Data From Materials Project: {formula:Sm3OsO7,spaceGroup:Cmcm,id:mp-5447} |
| RD_988914360641_000 | computation | Reference Data From Materials Project: {formula:K2Na2Sb2H6O3F10,spaceGroup:P2_1/m,id:mp-698134} |
| RD_988949755490_000 | computation | Reference Data From Materials Project: {formula:NaNb13O33,spaceGroup:P1,id:mp-672212} |
| RD_988956548695_000 | computation | Reference Data From Materials Project: {formula:KEr(PO3)4,spaceGroup:C222_1,id:mp-554615} |
| RD_988957210367_000 | computation | Reference Data From Materials Project: {formula:CdH4NCl3,spaceGroup:Pmnb,id:mp-24356} |
| RD_988978025580_000 | computation | Reference Data From Materials Project: {formula:K3BePCO7,spaceGroup:P2_1/m,id:mp-772780} |
| RD_988994785227_000 | computation | Reference Data From Materials Project: {formula:FeO,spaceGroup:Fm-3m,id:mp-18905} |
| RD_989014212607_000 | computation | Reference Data From Materials Project: {formula:Li3CrH12(CO3)6,spaceGroup:P-1,id:mp-776855} |
| RD_989017850188_000 | computation | Reference Data From Materials Project: {formula:HoMnGa,spaceGroup:P-62m,id:mp-11860} |
| RD_989024951450_000 | computation | Reference Data From Materials Project: {formula:Al3Pt2,spaceGroup:P-3m1,id:mp-10905} |
| RD_989031627092_000 | computation | Reference Data From Materials Project: {formula:InCo3(CO)12,spaceGroup:P2_1/c,id:mp-650140} |
| RD_989032804866_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Ni3(SnO8)2,spaceGroup:P1,id:mp-851029} |
| RD_989045973878_000 | computation | Reference Data From Materials Project: {formula:YbAgSn,spaceGroup:P-6m2,id:mp-11069} |
| RD_989144808801_000 | computation | Reference Data From Materials Project: {formula:NbFe3Ni2(PO4)6,spaceGroup:R3,id:mp-776895} |
| RD_989146345188_000 | computation | Reference Data From Materials Project: {formula:Li2FeCu(CN)6,spaceGroup:Fm-3m,id:mp-20484} |
| RD_989147431725_000 | computation | Reference Data From Materials Project: {formula:Mn3(O2F)2,spaceGroup:Pnnm,id:mp-763274} |
| RD_989191950497_000 | computation | Ni in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_989203982351_000 | computation | Reference Data From Materials Project: {formula:CuH10SO9,spaceGroup:P-1,id:mp-605120} |
| RD_989204251054_000 | computation | Reference Data From Materials Project: {formula:Tb(IO3)3,spaceGroup:P2_1/c,id:mp-554821} |
| RD_989208458478_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Cr3(TeO8)2,spaceGroup:Cm,id:mp-765754} |
| RD_989217907357_000 | computation | Reference Data From Materials Project: {formula:PdO,spaceGroup:P4_2/mmc,id:mp-1336} |
| RD_989223053955_000 | computation | Reference Data From Materials Project: {formula:La3AsI3,spaceGroup:I4_132,id:mp-29997} |
| RD_989233270858_000 | computation | Reference Data From Materials Project: {formula:BaLaI5,spaceGroup:P2_1/c,id:mp-772219} |
| RD_989265549805_000 | computation | Reference Data From Materials Project: {formula:Ca3In,spaceGroup:Fm-3m,id:mp-20581} |
| RD_989282680680_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2Si4O11,spaceGroup:P-1,id:mp-761645} |
| RD_989299474053_000 | computation | PdTi in AFLOW crystal prototype AB_tP2_123_a_d (CuAu). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_989318904933_000 | computation | Reference Data From Materials Project: {formula:Li4Ni3TeO8,spaceGroup:R-3m,id:mp-773284} |
| RD_989323252464_000 | computation | Reference Data From Materials Project: {formula:Ca2Nb2O7,spaceGroup:P2_1cn,id:mp-560040} |
| RD_989336226855_000 | computation | Reference Data From Materials Project: {formula:Ge3(Te3As)2,spaceGroup:R-3m,id:mp-541312} |
| RD_989337685312_000 | computation | K in AFLOW crystal prototype A_tP4_123_l. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_989380885236_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_989425135065_000 | computation | Co in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_989428739882_000 | computation | Reference Data From Materials Project: {formula:Na3Fe2(AsO4)3,spaceGroup:Ia-3d,id:mp-566314} |
| RD_989438168399_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-626103} |
| RD_989443511676_000 | computation | Reference Data From Materials Project: {formula:Ti3Pt5,spaceGroup:Icma,id:mp-30851} |
| RD_989444920672_000 | computation | Reference Data From Materials Project: {formula:Mn3ZnC,spaceGroup:Pm-3m,id:mp-2930} |
| RD_989453708182_000 | computation | Reference Data From Materials Project: {formula:In3S4,spaceGroup:Fd-3m,id:mp-556597} |
| RD_989467706730_000 | computation | Reference Data From Materials Project: {formula:P2O5,spaceGroup:Pmcn,id:mp-2173} |
| RD_989475316623_000 | computation | Reference Data From Materials Project: {formula:Yb(NiGe)2,spaceGroup:I4/mmm,id:mp-574235} |
| RD_989479531232_000 | computation | Reference Data From Materials Project: {formula:CsNd(PO3)4,spaceGroup:P2_1/c,id:mp-561886} |
| RD_989486527393_000 | computation | Reference Data From Materials Project: {formula:CsPbBr3,spaceGroup:Pmnb,id:mp-567681} |
| RD_989486675540_000 | computation | Reference Data From Materials Project: {formula:Bi8SbAuBr9,spaceGroup:P2_1/c,id:mp-573727} |
| RD_989491072795_000 | computation | Reference Data From Materials Project: {formula:Eu3NbO7,spaceGroup:P2_12_12_1,id:mp-770993} |
| RD_989499705083_000 | computation | Reference Data From Materials Project: {formula:PrIn2Cl5,spaceGroup:Pcmn,id:mp-650026} |
| RD_989505541626_000 | computation | Reference Data From Materials Project: {formula:Mn2Os(CN)6,spaceGroup:P-31m,id:mp-570761} |
| RD_989509544809_000 | computation | Reference Data From Materials Project: {formula:P2S2O3,spaceGroup:I-4c2,id:mp-3667} |
| RD_989511577992_000 | computation | CV in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_989543601673_000 | computation | Reference Data From Materials Project: {formula:RbBiF3,spaceGroup:P1,id:mp-677028} |
| RD_989547567636_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3P8O29,spaceGroup:C2/c,id:mp-705437} |
| RD_989550024963_000 | computation | Zr 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_989551735825_000 | computation | Reference Data From Materials Project: {formula:PrSnAu,spaceGroup:P6_3mc,id:mp-31412} |
| RD_989554235702_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571535} |
| RD_989560909966_000 | computation | Reference Data From Materials Project: {formula:AgBO2,spaceGroup:Pbcn,id:mp-559803} |
| RD_989561577689_000 | computation | Reference Data From Materials Project: {formula:HoAu,spaceGroup:Pm-3m,id:mp-11245} |
| RD_989562983561_000 | computation | Reference Data From Materials Project: {formula:Na2B5H5O11,spaceGroup:Pna2_1,id:mp-720593} |
| RD_989587271625_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_989596278987_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_989598452260_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_989600830239_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_743250279567_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_743250279567_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_989609830696_000 | computation | Reference Data From Materials Project: {formula:NaNdF4,spaceGroup:P-6,id:mp-34284} |
| RD_989618318156_000 | computation | Reference Data From Materials Project: {formula:TbSnPd2,spaceGroup:Fm-3m,id:mp-5385} |
| RD_989625955996_000 | computation | Reference Data From Materials Project: {formula:Fe38O39,spaceGroup:P-1,id:mp-705753} |
| RD_989646482622_000 | computation | Reference Data From Materials Project: {formula:RbCuSb2H2Se4O,spaceGroup:Pnma,id:mp-766026} |
| RD_989652425861_000 | computation | Reference Data From Materials Project: {formula:GdPH5CO7,spaceGroup:P-1,id:mp-556657} |
| RD_989658011232_000 | computation | Reference Data From Materials Project: {formula:KNa(BH4)2,spaceGroup:R-3,id:mp-568428} |
| RD_989682169220_000 | computation | Reference Data From Materials Project: {formula:ThF4,spaceGroup:C2/c,id:mp-31034} |
| RD_989696936486_000 | computation | Reference Data From Materials Project: {formula:BiOF,spaceGroup:P2_1/c,id:mp-753478} |
| RD_989698306064_000 | computation | Reference Data From Materials Project: {formula:K4Zn(WO4)3,spaceGroup:P-1,id:mp-622489} |
| RD_989704839700_000 | computation | Reference Data From Materials Project: {formula:Li6Cr3Ni(PO4)6,spaceGroup:P1,id:mp-761533} |
| RD_989706814018_000 | computation | Reference Data From Materials Project: {formula:CeHfO4,spaceGroup:I4_1/a,id:mp-756276} |
| RD_989721674471_000 | computation | Reference Data From Materials Project: {formula:Ba2Mg3F10,spaceGroup:C2/m,id:mp-541162} |
| RD_989730461157_000 | computation | Reference Data From Materials Project: {formula:LiNi2(CO4)2,spaceGroup:P2_1/c,id:mp-762426} |
| RD_989746151067_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3CuO8,spaceGroup:R-3m,id:mp-780873} |
| RD_989768791458_000 | computation | Reference Data From Materials Project: {formula:Tm2MgTc,spaceGroup:Fm-3m,id:mp-865449} |
| RD_989771452131_000 | computation | FeO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_989785769326_000 | computation | Reference Data From Materials Project: {formula:Li5MnO4,spaceGroup:Pmmn,id:mp-770105} |
| RD_989789330571_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_989845719479_000 | computation | Reference Data From Materials Project: {formula:NaCO2,spaceGroup:P2_1/c,id:mp-4534} |
| RD_989859816191_000 | computation | Reference Data From Materials Project: {formula:Na6ZnSn2,spaceGroup:C2/m,id:mp-568866} |
| RD_989862222436_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Sc, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-36) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_989867790684_000 | computation | Reference Data From Materials Project: {formula:Sr2La6TiCu3O16,spaceGroup:Cmmm,id:mp-684769} |
| RD_989884998211_000 | computation | Reference Data From Materials Project: {formula:Ag6Mo10O33,spaceGroup:P-1,id:mp-504579} |
| RD_989892450620_000 | computation | Reference Data From Materials Project: {formula:YbCe9O20,spaceGroup:P-1,id:mp-674484} |
| RD_989907957942_000 | computation | Reference Data From Materials Project: {formula:CoH15N7ClO5,spaceGroup:Pna2_1,id:mp-744737} |
| RD_989908766897_000 | computation | Reference Data From Materials Project: {formula:SrV3O7,spaceGroup:Pnmm,id:mp-510725} |
| RD_989915103056_000 | computation | Reference Data From Materials Project: {formula:DyTa7O19,spaceGroup:P-6c2,id:mp-15492} |
| RD_989922724536_000 | computation | Reference Data From Materials Project: {formula:Ba7Al13,spaceGroup:P-3m1,id:mp-1952} |
| RD_989928094355_000 | computation | Reference Data From Materials Project: {formula:K3B12H12Br,spaceGroup:R-3m,id:mp-510549} |
| RD_989928100447_000 | computation | Reference Data From Materials Project: {formula:Li12Cr5O16,spaceGroup:P1,id:mp-764428} |
| RD_989939869637_000 | computation | Reference Data From Materials Project: {formula:Pr3ReO8,spaceGroup:P2_1/c,id:mp-16163} |
| RD_989955216012_000 | computation | Reference Data From Materials Project: {formula:Lu2MgAl,spaceGroup:Fm-3m,id:mp-865238} |
| RD_989967864777_000 | computation | Reference Data From Materials Project: {formula:Mn2CoO4,spaceGroup:P1,id:mp-767836} |
| RD_989968129201_000 | computation | Reference Data From Materials Project: {formula:Au2Se3O10,spaceGroup:Cmc2_1,id:mp-559824} |
| RD_989993273445_000 | computation | Reference Data From Materials Project: {formula:Li5Fe11O16,spaceGroup:P1,id:mp-762692} |
| RD_990000686795_000 | computation | Reference Data From Materials Project: {formula:TiSe,spaceGroup:P6_3/mmc,id:mp-10027} |
| RD_990021650557_000 | computation | Reference Data From Materials Project: {formula:LaAgHg2,spaceGroup:Fm-3m,id:mp-867245} |
| RD_990042439427_000 | computation | Reference Data From Materials Project: {formula:LiNi3O4,spaceGroup:Cmmm,id:mp-771725} |
| RD_990044262042_000 | computation | Reference Data From Materials Project: {formula:RbEr3F10,spaceGroup:P6_3mc,id:mp-555932} |
| RD_990054303811_000 | computation | Reference Data From Materials Project: {formula:KSbPCO7,spaceGroup:P2_1,id:mp-756953} |
| RD_990062518655_000 | computation | Reference Data From Materials Project: {formula:EuAlO3,spaceGroup:Pbnm,id:mp-21455} |
| RD_990076246077_000 | computation | Reference Data From Materials Project: {formula:CsBaIn2(PO4)3,spaceGroup:P2_13,id:mp-532541} |
| RD_990099139508_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:Cm,id:mp-626497} |
| RD_990109124567_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_990119643727_000 | computation | Reference Data From Materials Project: {formula:YbBa3Ru2O9,spaceGroup:P6_3/mmc,id:mp-541743} |
| RD_990125274962_000 | computation | Reference Data From Materials Project: {formula:Cs,spaceGroup:P6_3/mmc,id:mp-11832} |
| RD_990154454529_000 | computation | Reference Data From Materials Project: {formula:CoSeO4,spaceGroup:Pcmn,id:mp-504678} |
| RD_990193540384_000 | computation | Reference Data From Materials Project: {formula:U6Fe16Si7C,spaceGroup:Fm-3m,id:mp-642273} |
| RD_990195834250_000 | computation | Reference Data From Materials Project: {formula:CaAu5,spaceGroup:F-43m,id:mp-568920} |
| RD_990202677027_000 | computation | Reference Data From Materials Project: {formula:Rb2As2Pt,spaceGroup:Cmcm,id:mp-13445} |
| RD_990218038587_000 | computation | Reference Data From Materials Project: {formula:AlAgS2,spaceGroup:P3m1,id:mp-7885} |
| RD_990218341475_000 | computation | Reference Data From Materials Project: {formula:Sr(H8O5)2,spaceGroup:C2/c,id:mp-626241} |
| RD_990222434453_000 | computation | Reference Data From Materials Project: {formula:Ti2Cu,spaceGroup:I4/mmm,id:mp-742} |
| RD_990238582031_000 | computation | Reference Data From Materials Project: {formula:Ti2Cu3Te3O16,spaceGroup:Cm,id:mp-755091} |
| RD_990251471793_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_990262232866_000 | computation | Reference Data From Materials Project: {formula:Cs2LiLuCl6,spaceGroup:Fm-3m,id:mp-570379} |
| RD_990275202606_000 | computation | Reference Data From Materials Project: {formula:Nd2Ga12Ni,spaceGroup:P4/nbm,id:mp-864627} |
| RD_990278461451_000 | computation | Ru in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_990293159616_000 | computation | Reference Data From Materials Project: {formula:DyInCu2,spaceGroup:Fm-3m,id:mp-22680} |
| RD_990298057020_000 | computation | Reference Data From Materials Project: {formula:Mn3(PO4)4,spaceGroup:C2/c,id:mp-697730} |
| RD_990298950876_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P1,id:mp-775562} |
| RD_990305976036_000 | computation | Reference Data From Materials Project: {formula:LaTlPd,spaceGroup:P-62m,id:mp-30754} |
| RD_990320520200_000 | computation | Reference Data From Materials Project: {formula:Ba3Al2Cu2F16,spaceGroup:P2_1,id:mp-556036} |
| RD_990334674404_000 | computation | Reference Data From Materials Project: {formula:Cs2KMoF6,spaceGroup:Fm-3m,id:mp-557133} |
| RD_990342431517_000 | computation | Reference Data From Materials Project: {formula:Mn3RhN,spaceGroup:Pm-3m,id:mp-582028} |
| RD_990350728881_000 | computation | Reference Data From Materials Project: {formula:KTiF4,spaceGroup:Pmcn,id:mp-21639} |
| RD_990356008845_000 | computation | CuZr in AFLOW crystal prototype AB_oC8_63_c_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_990368038942_000 | computation | Reference Data From Materials Project: {formula:Li3NiPCO7,spaceGroup:P2_1,id:mp-771602} |
| RD_990368386721_000 | computation | Reference Data From Materials Project: {formula:Ba2LaTa(CuO4)2,spaceGroup:P4/mmm,id:mp-615682} |
| RD_990370618649_000 | computation | Reference Data From Materials Project: {formula:Ho4CdRh,spaceGroup:F-43m,id:mp-569478} |
| RD_990395457631_000 | computation | Reference Data From Materials Project: {formula:Li5(CoO2)4,spaceGroup:P1,id:mp-765519} |
| RD_990407777184_000 | computation | Reference Data From Materials Project: {formula:KLi7(H2N)8,spaceGroup:I4_1/a,id:mp-707956} |
| RD_990450266850_000 | computation | Reference Data From Materials Project: {formula:Fe3O4,spaceGroup:Cmc2_1,id:mp-715438} |
| RD_990489692973_000 | computation | OTi in AFLOW crystal prototype A2B_tI12_141_e_a (Anatase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_990489850771_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_990501180086_000 | computation | Reference Data From Materials Project: {formula:Tl5Se3,spaceGroup:P4/n,id:mp-568380} |
| RD_990503894583_000 | computation | Reference Data From Materials Project: {formula:K2Cu(CO3)2,spaceGroup:F2dd,id:mp-542332} |
| RD_990516495827_000 | computation | Reference Data From Materials Project: {formula:Nb3Ir,spaceGroup:Pm-3n,id:mp-1458} |
| RD_990518808359_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_140316144628_000 and ClusterEnergyAndForces_6atom_Si__TE_140316144628_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_990520032291_000 | computation | Reference Data From Materials Project: {formula:Li2Mn5O12,spaceGroup:Cc,id:mp-763571} |
| RD_990555609552_000 | computation | Reference Data From Materials Project: {formula:BaSiO3,spaceGroup:P2_1/c,id:mp-776076} |
| RD_990559904120_000 | computation | Reference Data From Materials Project: {formula:Pr14Si11Ni6,spaceGroup:C2/m,id:mp-648256} |
| RD_990572712990_000 | computation | Reference Data From Materials Project: {formula:Ba3(PS4)2,spaceGroup:P2_1/c,id:mp-554255} |
| RD_990620788804_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2Co5O12,spaceGroup:C2,id:mp-764942} |
| RD_990630212194_000 | computation | Reference Data From Materials Project: {formula:Al3P4H18C3N3O16,spaceGroup:P-1,id:mp-738697} |
| RD_990674476315_000 | computation | OTa in AFLOW crystal prototype A2B_tP6_136_f_a (metal-oxide; O2W1, ICSD #647647). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_990688641319_000 | computation | Reference Data From Materials Project: {formula:MgCo,spaceGroup:Fd-3m,id:mp-542488} |
| RD_990733440320_000 | computation | Reference Data From Materials Project: {formula:Al2CuO4,spaceGroup:Imma,id:mp-752645} |
| RD_990741880155_000 | computation | Reference Data From Materials Project: {formula:SeN,spaceGroup:C2/c,id:mp-574424} |
| RD_990749301500_000 | computation | Reference Data From Materials Project: {formula:LiSc(SiO3)2,spaceGroup:P2_1/c,id:mp-6099} |
| RD_990761135856_000 | computation | Reference Data From Materials Project: {formula:CuGe5Pb3O14,spaceGroup:C2/c,id:mp-21727} |
| RD_990764971676_000 | computation | Reference Data From Materials Project: {formula:Li5AuO4,spaceGroup:P-1,id:mp-675606} |
| RD_990770645065_000 | computation | Reference Data From Materials Project: {formula:GdSn3,spaceGroup:Pm-3m,id:mp-19919} |
| RD_990778288553_000 | computation | Reference Data From Materials Project: {formula:CoNCl4O3,spaceGroup:Pnma,id:mp-772570} |
| RD_990779764303_000 | computation | Reference Data From Materials Project: {formula:Mn2GaCo,spaceGroup:F-43m,id:mp-20160} |
| RD_990787847976_000 | computation | Reference Data From Materials Project: {formula:Pr(CoGe)2,spaceGroup:I4/mmm,id:mp-4810} |
| RD_990816857394_000 | computation | Reference Data From Materials Project: {formula:Zr2AlC,spaceGroup:P6_3/mmc,id:mp-3886} |
| RD_990829538823_000 | computation | Reference Data From Materials Project: {formula:BaCa2I6,spaceGroup:Pc,id:mp-753460} |
| RD_990834782952_000 | computation | Reference Data From Materials Project: {formula:YbMg2Cu9,spaceGroup:P6_3/mmc,id:mp-13227} |
| RD_990834955615_000 | computation | Reference Data From Materials Project: {formula:Nb3In,spaceGroup:Pm-3n,id:mp-22060} |
| RD_990845797112_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_357210670763_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_357210670763_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_990847765862_000 | computation | Reference Data From Materials Project: {formula:CrGaFe2,spaceGroup:Fm-3m,id:mp-30570} |
| RD_990849634184_000 | computation | Reference Data From Materials Project: {formula:TaGaOs2,spaceGroup:Fm-3m,id:mp-867788} |
| RD_990850086692_000 | computation | Reference Data From Materials Project: {formula:NaMgFe(SO4)3,spaceGroup:R-3,id:mp-698654} |
| RD_990856253964_000 | computation | Reference Data From Materials Project: {formula:Pm2IrAu,spaceGroup:Fm-3m,id:mp-863715} |
| RD_990860402344_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P2_1mn,id:mp-850119} |
| RD_990875615584_000 | computation | Reference Data From Materials Project: {formula:Na10Fe4O9,spaceGroup:Cm,id:mp-37749} |
| RD_990881817396_000 | computation | Reference Data From Materials Project: {formula:Mn3(SiTe3)2,spaceGroup:P-31c,id:mp-675570} |
| RD_990887099908_000 | computation | Reference Data From Materials Project: {formula:HfAs,spaceGroup:P6_3/mmc,id:mp-9954} |
| RD_990897973151_000 | computation | Reference Data From Materials Project: {formula:TiF2,spaceGroup:Fm-3m,id:mp-282} |
| RD_990898536579_000 | computation | Reference Data From Materials Project: {formula:CsNa2(H5O3)3,spaceGroup:Pca2_1,id:mp-733457} |
| RD_990912089004_000 | computation | Reference Data From Materials Project: {formula:SmCuSn,spaceGroup:P6_3mc,id:mp-12791} |
| RD_990913506290_000 | computation | Reference Data From Materials Project: {formula:SmIn,spaceGroup:Pm-3m,id:mp-20298} |
| RD_990913727147_000 | computation | Reference Data From Materials Project: {formula:NiSe2,spaceGroup:Pa3,id:mp-20901} |
| RD_990914399613_000 | computation | Reference Data From Materials Project: {formula:NpSn3,spaceGroup:Pm-3m,id:mp-881} |
| RD_990924148088_000 | computation | Reference Data From Materials Project: {formula:YbBaSi4N7,spaceGroup:P6_3mc,id:mp-6778} |
| RD_990937265278_000 | computation | Reference Data From Materials Project: {formula:Fe2OF3,spaceGroup:Cmmm,id:mp-773562} |
| RD_990937553991_000 | computation | Reference Data From Materials Project: {formula:LiGaTe2,spaceGroup:I-42d,id:mp-5048} |
| RD_990978784977_000 | computation | Reference Data From Materials Project: {formula:KHCO3,spaceGroup:P2_1/c,id:mp-634431} |
| RD_990987856830_000 | computation | Reference Data From Materials Project: {formula:BiOF,spaceGroup:R-3m,id:mp-752949} |
| RD_990988436702_000 | computation | Reference Data From Materials Project: {formula:Nb2Se4O13,spaceGroup:Pc,id:mp-29193} |
| RD_991003076685_000 | computation | Reference Data From Materials Project: {formula:CeF3,spaceGroup:P-3c1,id:mp-510560} |
| RD_991014098884_000 | computation | Reference Data From Materials Project: {formula:La3CuSnSe7,spaceGroup:P6_3,id:mp-567753} |
| RD_991045778560_000 | computation | Reference Data From Materials Project: {formula:Pr2(Zn2Ge)3,spaceGroup:P-62m,id:mp-11666} |
| RD_991061590073_000 | computation | Reference Data From Materials Project: {formula:Cs(SbS2)2,spaceGroup:P-1,id:mp-8890} |
| RD_991062982702_000 | computation | Reference Data From Materials Project: {formula:RbBa2N15,spaceGroup:P2/c,id:mp-605646} |
| RD_991070543618_000 | computation | Fe in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_991070667811_000 | computation | Reference Data From Materials Project: {formula:SrGeTeO6,spaceGroup:P312,id:mp-10341} |
| RD_991084844844_000 | computation | Reference Data From Materials Project: {formula:Mn3Cu3O8,spaceGroup:R-3m,id:mp-33737} |
| RD_991105262276_000 | computation | Reference Data From Materials Project: {formula:MnFeAs,spaceGroup:P-62m,id:mp-4238} |
| RD_991106429554_000 | computation | Reference Data From Materials Project: {formula:ThGeO4,spaceGroup:I4_1/a,id:mp-9756} |
| RD_991118284766_000 | computation | Reference Data From Materials Project: {formula:NdMgZn2,spaceGroup:Fm-3m,id:mp-864925} |
| RD_991119800728_000 | computation | Reference Data From Materials Project: {formula:LiGdCl4,spaceGroup:I4_1/a,id:mp-28122} |
| RD_991120649666_000 | computation | Reference Data From Materials Project: {formula:RbVP2S7,spaceGroup:C2,id:mp-9102} |
| RD_991132237853_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(PO4)3,spaceGroup:C2,id:mp-850909} |
| RD_991142976395_000 | computation | Reference Data From Materials Project: {formula:Li3MgPCO7,spaceGroup:P2_1,id:mp-772750} |
| RD_991156623485_000 | computation | Reference Data From Materials Project: {formula:NdAu,spaceGroup:Pm-3m,id:mp-11254} |
| RD_991158621796_000 | computation | Reference Data From Materials Project: {formula:Te2PdBr6,spaceGroup:P2_1/c,id:mp-569830} |
| RD_991168734767_000 | computation | Reference Data From Materials Project: {formula:Ti5TlSe8,spaceGroup:C2/m,id:mp-8244} |
| RD_991181522387_000 | computation | Reference Data From Materials Project: {formula:NaNbO2,spaceGroup:P6_3/mmc,id:mp-3744} |
| RD_991195088463_000 | computation | Reference Data From Materials Project: {formula:Li32Mn11Cr5O48,spaceGroup:C2,id:mp-779106} |
| RD_991207160007_000 | computation | Reference Data From Materials Project: {formula:Fe4O5F3,spaceGroup:P2_1,id:mp-781080} |
| RD_991227270412_000 | computation | Reference Data From Materials Project: {formula:SrLiH3,spaceGroup:Pm-3m,id:mp-24419} |
| RD_991236408265_000 | computation | I in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_991272488145_000 | computation | Reference Data From Materials Project: {formula:VBO4,spaceGroup:P2_1/c,id:mp-769731} |
| RD_991298816627_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3F10,spaceGroup:P-1,id:mp-774371} |
| RD_991300275298_000 | computation | Reference Data From Materials Project: {formula:ThTaN3,spaceGroup:Pm-3m,id:mp-10732} |
| RD_991304857814_000 | computation | Reference Data From Materials Project: {formula:Cd2Ru2O7,spaceGroup:Fd-3m,id:mp-505552} |
| RD_991318919556_000 | computation | Reference Data From Materials Project: {formula:Eu(ZnGe)2,spaceGroup:P4/nmm,id:mp-19808} |
| RD_991335964294_000 | computation | Reference Data From Materials Project: {formula:MnCoGe,spaceGroup:Pmnb,id:mp-21286} |
| RD_991340836250_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_991340925022_000 | computation | Reference Data From Materials Project: {formula:Nb8Zn4C3,spaceGroup:Fd-3m,id:mp-672681} |
| RD_991359086605_000 | computation | Reference Data From Materials Project: {formula:PrB6,spaceGroup:Pm-3m,id:mp-12762} |
| RD_991366295117_000 | computation | Reference Data From Materials Project: {formula:IOF3,spaceGroup:P2_12_12_1,id:mp-559377} |
| RD_991377289166_000 | computation | Reference Data From Materials Project: {formula:CsCdCl3,spaceGroup:Pm-3m,id:mp-568544} |
| RD_991382369672_000 | computation | Reference Data From Materials Project: {formula:Cs2NaErCl6,spaceGroup:Fm-3m,id:mp-580589} |
| RD_991396117225_000 | computation | OSi in AFLOW crystal prototype A2B_oI108_71_egkl2n2o_hlno. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_991396147766_000 | computation | Reference Data From Materials Project: {formula:LiCoS2,spaceGroup:P2_1/m,id:mp-752928} |
| RD_991404430394_000 | computation | HW in AFLOW crystal prototype A3B_mP8_11_3e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_991415803100_000 | computation | Reference Data From Materials Project: {formula:Sr2Sn,spaceGroup:Pmnb,id:mp-978} |
| RD_991441690154_000 | computation | Reference Data From Materials Project: {formula:Co5O8,spaceGroup:F-43m,id:mp-761471} |
| RD_991458562224_000 | computation | Reference Data From Materials Project: {formula:Cs2Ti(GeO3)3,spaceGroup:P6_3/m,id:mp-16805} |
| RD_991459043691_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_125984295329_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_125984295329_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_991487308678_000 | computation | Reference Data From Materials Project: {formula:Mg7Si4(HO8)2,spaceGroup:Pmmb,id:mp-722896} |
| RD_991538494993_000 | computation | Reference Data From Materials Project: {formula:LiGdSe2,spaceGroup:I4_1/amd,id:mp-37680} |
| RD_991556803182_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:P2/m,id:mp-765739} |
| RD_991569636148_000 | computation | Reference Data From Materials Project: {formula:Mg3(MnAl9)2,spaceGroup:Fd-3m,id:mp-684027} |
| RD_991573091307_000 | computation | Reference Data From Materials Project: {formula:Na2CeO3,spaceGroup:C2/c,id:mp-673702} |
| RD_991584602277_000 | computation | Reference Data From Materials Project: {formula:LiMo(PO3)4,spaceGroup:C2/c,id:mp-540304} |
| RD_991591505188_000 | computation | Reference Data From Materials Project: {formula:Pm2CuRu,spaceGroup:Fm-3m,id:mp-863671} |
| RD_991592205503_000 | computation | Reference Data From Materials Project: {formula:Li3FeBAsO7,spaceGroup:P2_1/m,id:mp-771423} |
| RD_991598512007_000 | computation | HO in AFLOW crystal prototype A2B_oP36_19_6a_3a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_991601739862_000 | computation | Reference Data From Materials Project: {formula:Ta4FeTe4,spaceGroup:Pmcb,id:mp-28964} |
| RD_991635943308_000 | computation | Reference Data From Materials Project: {formula:YNi4B,spaceGroup:P6/mmm,id:mp-7559} |
| RD_991642873662_000 | computation | Reference Data From Materials Project: {formula:Na(WO3)2,spaceGroup:I2mm,id:mp-690535} |
| RD_991650051375_000 | computation | Reference Data From Materials Project: {formula:ZrInPt2,spaceGroup:Fm-3m,id:mp-571310} |
| RD_991665615498_000 | computation | Reference Data From Materials Project: {formula:Li5Co2Cu3O10,spaceGroup:P-1,id:mp-761783} |
| RD_991666402655_000 | computation | Reference Data From Materials Project: {formula:SnH16C4(Br3N)2,spaceGroup:Pmnn,id:mp-570137} |
| RD_991674835826_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764465} |
| RD_991677968348_000 | computation | Reference Data From Materials Project: {formula:Na2MnCSO7,spaceGroup:P2_1/m,id:mp-772331} |
| RD_991685323444_000 | computation | Reference Data From Materials Project: {formula:YbIr,spaceGroup:Pm-3m,id:mp-568705} |
| RD_991698000458_000 | computation | Reference Data From Materials Project: {formula:CuAs2PbO7,spaceGroup:P2_1/c,id:mp-21560} |
| RD_991712999298_000 | computation | Reference Data From Materials Project: {formula:TiNi3Sn2(PO4)6,spaceGroup:R3,id:mp-777082} |
| RD_991742800035_000 | computation | Reference Data From Materials Project: {formula:Li3NiPCO7,spaceGroup:P2_1/c,id:mp-868609} |
| RD_991763478394_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Cc,id:mp-759346} |
| RD_991766821141_000 | computation | Reference Data From Materials Project: {formula:CdH16C4(Br2N)2,spaceGroup:P2_1/c,id:mp-569847} |
| RD_991769662198_000 | computation | Reference Data From Materials Project: {formula:SrTa2Bi2O9,spaceGroup:Ccm2_1,id:mp-556569} |
| RD_991770572561_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:C2/c,id:mp-776495} |
| RD_991771707632_000 | computation | Reference Data From Materials Project: {formula:P2O2F3,spaceGroup:P3c1,id:mp-565711} |
| RD_991778085339_000 | computation | Reference Data From Materials Project: {formula:Na2CrO4,spaceGroup:Ccmm,id:mp-18779} |
| RD_991799013800_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(PO4)3,spaceGroup:P2_1/c,id:mp-773727} |
| RD_991811333469_000 | computation | Reference Data From Materials Project: {formula:CaP3,spaceGroup:P-1,id:mp-9122} |
| RD_991814372631_000 | computation | Reference Data From Materials Project: {formula:La10(B3C4)3,spaceGroup:P4_12_12,id:mp-570357} |
| RD_991817306011_000 | computation | Reference Data From Materials Project: {formula:Sr3MgGeN4,spaceGroup:Pnan,id:mp-567398} |
| RD_991829166320_000 | computation | Reference Data From Materials Project: {formula:NaPH5C2SN3O4,spaceGroup:P-1,id:mp-696989} |
| RD_991842647896_000 | computation | Reference Data From Materials Project: {formula:Ho2TeO6,spaceGroup:P2_12_12_1,id:mp-768762} |
| RD_991853632466_000 | computation | Reference Data From Materials Project: {formula:K4H6C2O9,spaceGroup:C2/c,id:mp-542043} |
| RD_991864099245_000 | computation | Reference Data From Materials Project: {formula:ScZn3,spaceGroup:P6_3/mmc,id:mp-862260} |
| RD_991866554780_000 | computation | Reference Data From Materials Project: {formula:VGaTc2,spaceGroup:Fm-3m,id:mp-865471} |
| RD_991867746574_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7V(PO4)12,spaceGroup:P1,id:mp-781083} |
| RD_991881865402_000 | computation | Reference Data From Materials Project: {formula:Bi3O2F5,spaceGroup:P2/c,id:mp-759985} |
| RD_991883100879_000 | computation | Reference Data From Materials Project: {formula:Li7IN2,spaceGroup:Cm,id:mp-675941} |
| RD_991885493536_000 | computation | Reference Data From Materials Project: {formula:FeCuS2,spaceGroup:P-4m2,id:mp-640073} |
| RD_991929779982_000 | computation | Reference Data From Materials Project: {formula:LiV(PO4)2,spaceGroup:P2_1/c,id:mp-767037} |
| RD_991934285335_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_991937970479_000 | computation | Ni in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_991945064927_000 | computation | Reference Data From Materials Project: {formula:AgBiO3,spaceGroup:Cmmm,id:mp-775774} |
| RD_991951793417_000 | computation | Reference Data From Materials Project: {formula:Cs2Ga2B2O7,spaceGroup:P2_1/c,id:mp-556330} |
| RD_991964012833_000 | computation | Reference Data From Materials Project: {formula:LiNbO3,spaceGroup:C2/c,id:mp-760701} |
| RD_991966251769_000 | computation | Reference Data From Materials Project: {formula:Na2FeH4C5(N2O)3,spaceGroup:Pnnm,id:mp-540591} |
| RD_991972437118_000 | computation | Reference Data From Materials Project: {formula:RbAsSe2,spaceGroup:C2/c,id:mp-28562} |
| RD_991974061494_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2/m,id:mp-34150} |
| RD_991986796585_000 | computation | Reference Data From Materials Project: {formula:LaN,spaceGroup:Fm-3m,id:mp-256} |
| RD_991992147535_000 | computation | Reference Data From Materials Project: {formula:Ge8Pd21,spaceGroup:I4_1/a,id:mp-582201} |
| RD_992014213448_000 | computation | SZn in AFLOW crystal prototype AB_hR10_160_5a_5a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_992014358083_000 | computation | AlNb in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_992079774459_000 | computation | Reference Data From Materials Project: {formula:HfScRu2,spaceGroup:Fm-3m,id:mp-865030} |
| RD_992083801667_000 | computation | Reference Data From Materials Project: {formula:CsNb3SBr7,spaceGroup:P2_1/c,id:mp-573274} |
| RD_992098040870_000 | computation | Reference Data From Materials Project: {formula:YbRb2Ti(PO4)3,spaceGroup:P2_1,id:mp-686708} |
| RD_992100871064_000 | computation | Reference Data From Materials Project: {formula:Fe3(O2F)2,spaceGroup:P1,id:mp-780034} |
| RD_992123811716_000 | computation | Reference Data From Materials Project: {formula:K3Sn2S3ClO12,spaceGroup:P2_1,id:mp-42091} |
| RD_992124483943_000 | computation | Reference Data From Materials Project: {formula:Mn4Be3Si3SeO12,spaceGroup:P-43n,id:mp-25024} |
| RD_992130218877_000 | computation | Reference Data From Materials Project: {formula:NaLa(CO3)2,spaceGroup:Pmc2_1,id:mp-559868} |
| RD_992134451846_000 | computation | Reference Data From Materials Project: {formula:NdOs2,spaceGroup:P6_3/mmc,id:mp-569630} |
| RD_992186020075_000 | computation | Reference Data From Materials Project: {formula:BaMg2FeH8,spaceGroup:P-3m1,id:mp-643264} |
| RD_992196756410_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_428474719835_000 and ClusterEnergyAndForces_3atom_Si__TE_428474719835_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_992201706903_000 | computation | Reference Data From Materials Project: {formula:YbTmPt2,spaceGroup:Fm-3m,id:mp-865415} |
| RD_992205541783_000 | computation | Reference Data From Materials Project: {formula:Bi17P5Pb5O43,spaceGroup:Cm,id:mp-680325} |
| RD_992218399625_000 | computation | Reference Data From Materials Project: {formula:TiTl2W,spaceGroup:Fm-3m,id:mp-631374} |
| RD_992226565038_000 | computation | Reference Data From Materials Project: {formula:BaSn3,spaceGroup:P6_3/mmc,id:mp-7759} |
| RD_992231458579_000 | computation | Reference Data From Materials Project: {formula:YbPt2,spaceGroup:Fd-3m,id:mp-410} |
| RD_992236837351_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I-4m2,id:mp-644923} |
| RD_992246597784_000 | computation | Reference Data From Materials Project: {formula:As3Ir,spaceGroup:Im3,id:mp-540912} |
| RD_992278771481_000 | computation | Reference Data From Materials Project: {formula:K3NdSi7O17,spaceGroup:P-3,id:mp-559608} |
| RD_992284251794_000 | computation | Reference Data From Materials Project: {formula:ThRu2,spaceGroup:Fd-3m,id:mp-574438} |
| RD_992296892424_000 | computation | Reference Data From Materials Project: {formula:Hf5Al3,spaceGroup:P6_3/mcm,id:mp-2361} |
| RD_992337928264_000 | computation | FK 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_992361514228_000 | computation | Reference Data From Materials Project: {formula:K3BS3,spaceGroup:P2_1/c,id:mp-29975} |
| RD_992364945061_000 | computation | Reference Data From Materials Project: {formula:Pm2ZnSi,spaceGroup:Fm-3m,id:mp-862733} |
| RD_992366464937_000 | computation | Reference Data From Materials Project: {formula:DyTl3,spaceGroup:Pm-3m,id:mp-2415} |
| RD_992380097234_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Fe3Co3O16,spaceGroup:P1,id:mp-761441} |
| RD_992404194148_000 | computation | Reference Data From Materials Project: {formula:LiFe2F7,spaceGroup:P2_1/c,id:mp-776692} |
| RD_992414087158_000 | computation | Reference Data From Materials Project: {formula:Li2AcPb,spaceGroup:Fm-3m,id:mp-865915} |
| RD_992414866690_000 | computation | Reference Data From Materials Project: {formula:CoPO4,spaceGroup:Pna2_1,id:mp-689943} |
| RD_992415351770_000 | computation | Reference Data From Materials Project: {formula:Zn2PdRh,spaceGroup:Fm-3m,id:mp-864839} |
| RD_992425710718_000 | computation | Reference Data From Materials Project: {formula:MoCl5,spaceGroup:P-1,id:mp-569436} |
| RD_992431345580_000 | computation | Reference Data From Materials Project: {formula:Fe5O3F7,spaceGroup:C2,id:mp-779810} |
| RD_992469854741_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_992472034527_000 | computation | Reference Data From Materials Project: {formula:Na8SnO6,spaceGroup:R-3,id:mp-850280} |
| RD_992475016103_000 | computation | Reference Data From Materials Project: {formula:LiCrP2O7,spaceGroup:P2_1/c,id:mp-31643} |
| RD_992500591167_000 | computation | Reference Data From Materials Project: {formula:Mo2HO6,spaceGroup:Cm,id:mp-626110} |
| RD_992505563880_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P2_1/m,id:mp-782035} |
| RD_992509375653_000 | computation | Reference Data From Materials Project: {formula:RbCa(H2N)3,spaceGroup:C2/c,id:mp-696329} |
| RD_992521722903_000 | computation | Reference Data From Materials Project: {formula:Nb3TeI7,spaceGroup:P6_3mc,id:mp-29689} |
| RD_992537459125_000 | computation | Reference Data From Materials Project: {formula:Zr2AlC,spaceGroup:P6_3/mmc,id:mp-3886} |
| RD_992538159105_000 | computation | Reference Data From Materials Project: {formula:Fe3BO5,spaceGroup:Pmcb,id:mp-510551} |
| RD_992565772030_000 | computation | Reference Data From Materials Project: {formula:CaSn2S5,spaceGroup:Fd-3m,id:mp-866847} |
| RD_992576831733_000 | computation | Reference Data From Materials Project: {formula:VSnPO5,spaceGroup:P-1,id:mp-566025} |
| RD_992607267664_000 | computation | Reference Data From Materials Project: {formula:Na5CrO4,spaceGroup:Pbca,id:mp-764560} |