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_134255435692_000 | computation | Reference Data From Materials Project: {formula:CdSe,spaceGroup:Fm-3m,id:mp-1055} |
| RD_134262208758_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3TeO8,spaceGroup:P1,id:mp-764304} |
| RD_134292787630_000 | computation | Reference Data From Materials Project: {formula:AlNi,spaceGroup:Pm-3m,id:mp-1487} |
| RD_134294519549_000 | computation | Reference Data From Materials Project: {formula:Li4FeSb(TeO6)2,spaceGroup:P1,id:mp-780741} |
| RD_134300190893_000 | computation | Reference Data From Materials Project: {formula:HfBe5,spaceGroup:P6/mmm,id:mp-2025} |
| RD_134309410060_000 | computation | Reference Data From Materials Project: {formula:Li2V3SbO8,spaceGroup:P6_3mc,id:mp-774145} |
| RD_134310550554_000 | computation | Reference Data From Materials Project: {formula:YNb2NO5,spaceGroup:P1,id:mp-775939} |
| RD_134318192493_000 | computation | Reference Data From Materials Project: {formula:LaTh4O10,spaceGroup:I4/m,id:mp-756428} |
| RD_134337094929_000 | computation | Reference Data From Materials Project: {formula:Eu(MnAs)2,spaceGroup:P-3m1,id:mp-20128} |
| RD_134339048406_000 | computation | Reference Data From Materials Project: {formula:TbSiIr,spaceGroup:Pmnb,id:mp-20383} |
| RD_134367141543_000 | computation | Reference Data From Materials Project: {formula:Mg3BN3,spaceGroup:P6_3/mmc,id:mp-28955} |
| RD_134372227625_000 | computation | Reference Data From Materials Project: {formula:Pb,spaceGroup:Fm-3m,id:mp-20483} |
| RD_134384468780_000 | computation | Reference Data From Materials Project: {formula:MnAlCu2,spaceGroup:Fm-3m,id:mp-3574} |
| RD_134388477339_000 | computation | Reference Data From Materials Project: {formula:Li4Ti4VCr4O18,spaceGroup:Pbam,id:mp-775391} |
| RD_134394370843_000 | computation | V in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_134408473766_000 | computation | Reference Data From Materials Project: {formula:Fe2CoO4,spaceGroup:P3_121,id:mp-36738} |
| RD_134409026865_000 | computation | Reference Data From Materials Project: {formula:Li3InO3,spaceGroup:P-31c,id:mp-27417} |
| RD_134412192298_000 | computation | Reference Data From Materials Project: {formula:PrTl,spaceGroup:Pm-3m,id:mp-12599} |
| RD_134413937940_000 | computation | Reference Data From Materials Project: {formula:Dy2Fe14C,spaceGroup:P4_2/mnm,id:mp-571165} |
| RD_134423323188_000 | computation | Reference Data From Materials Project: {formula:Ta3S2,spaceGroup:Cm2e,id:mp-1826} |
| RD_134423961098_000 | computation | AuCd in AFLOW crystal prototype AB_hP18_157_ab2c_ab2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_134454922378_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571615} |
| RD_134463299781_000 | computation | Reference Data From Materials Project: {formula:H3NO4,spaceGroup:P2_1cn,id:mp-626256} |
| RD_134467343567_000 | computation | OSi in AFLOW crystal prototype A2B_oC72_36_2a5b_2a2b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_134470832149_000 | computation | Reference Data From Materials Project: {formula:Nd3Co11B4,spaceGroup:P6/mmm,id:mp-5568} |
| RD_134510749112_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_134511410604_000 | computation | Reference Data From Materials Project: {formula:Ta5B6,spaceGroup:Cmmm,id:mp-28629} |
| RD_134512832610_000 | computation | Reference Data From Materials Project: {formula:YbMgTl2,spaceGroup:Fm-3m,id:mp-865813} |
| RD_134521746114_000 | computation | Reference Data From Materials Project: {formula:LiP4WO12,spaceGroup:P2_1/c,id:mp-762190} |
| RD_134531065009_000 | computation | Reference Data From Materials Project: {formula:Li8TiS6,spaceGroup:Pna2_1,id:mp-766575} |
| RD_134539942632_000 | computation | Reference Data From Materials Project: {formula:BeZnO2,spaceGroup:I-42d,id:mp-550433} |
| RD_134575461513_000 | computation | Reference Data From Materials Project: {formula:Mn4FeO8,spaceGroup:C2/m,id:mp-773256} |
| RD_134580944803_000 | computation | Reference Data From Materials Project: {formula:TiGeO3,spaceGroup:R-3,id:mp-780260} |
| RD_134586773416_000 | computation | Reference Data From Materials Project: {formula:LiFePCO7,spaceGroup:P1,id:mp-779262} |
| RD_134599201974_000 | computation | Reference Data From Materials Project: {formula:VFeMoO7,spaceGroup:P-1,id:mp-19180} |
| RD_134610296614_000 | computation | Reference Data From Materials Project: {formula:CeCdNi4,spaceGroup:F-43m,id:mp-12006} |
| RD_134619735302_000 | computation | Reference Data From Materials Project: {formula:CrCuS2,spaceGroup:R3m,id:mp-555345} |
| RD_134645227331_000 | computation | Reference Data From Materials Project: {formula:LiV(TeO4)3,spaceGroup:P2,id:mp-771866} |
| RD_134654927576_000 | computation | Reference Data From Materials Project: {formula:DySi3Rh5,spaceGroup:P6_3/m,id:mp-22830} |
| RD_134669525022_000 | computation | Reference Data From Materials Project: {formula:Cd2Os(CN)6,spaceGroup:P-31m,id:mp-568932} |
| RD_134678073632_000 | computation | Reference Data From Materials Project: {formula:NaMgPO4,spaceGroup:P2_12_12_1,id:mp-6699} |
| RD_134678776163_000 | computation | Reference Data From Materials Project: {formula:LaF3,spaceGroup:P6_3/mcm,id:mp-17171} |
| RD_134679770989_000 | computation | Reference Data From Materials Project: {formula:UPSe,spaceGroup:P4/nmm,id:mp-9930} |
| RD_134683679136_000 | computation | Reference Data From Materials Project: {formula:Tb2SnS5,spaceGroup:Pmcb,id:mp-555069} |
| RD_134685260868_000 | computation | Reference Data From Materials Project: {formula:EuLi2Ge,spaceGroup:Fm-3m,id:mp-865067} |
| RD_134696624770_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_544548526193_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_544548526193_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_134700385927_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763139} |
| RD_134707423852_000 | computation | Reference Data From Materials Project: {formula:Sr,spaceGroup:Im-3m,id:mp-95} |
| RD_134708917746_000 | computation | Reference Data From Materials Project: {formula:Sr13(MgSi10)2,spaceGroup:Pmcb,id:mp-29546} |
| RD_134712772692_000 | computation | Reference Data From Materials Project: {formula:Sm2AgRu,spaceGroup:Fm-3m,id:mp-867869} |
| RD_134751765079_000 | computation | Reference Data From Materials Project: {formula:Nd2Mo2O7,spaceGroup:Fd-3m,id:mp-33803} |
| RD_134758561677_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_134765131767_000 | computation | Reference Data From Materials Project: {formula:NaH5SO4,spaceGroup:P2_1/c,id:mp-540554} |
| RD_134799444357_000 | computation | Reference Data From Materials Project: {formula:CsNa2Be6(BO3)5,spaceGroup:C2,id:mp-866613} |
| RD_134817212761_000 | computation | Reference Data From Materials Project: {formula:YBr3,spaceGroup:C2/m,id:mp-754815} |
| RD_134822537463_000 | computation | Reference Data From Materials Project: {formula:Er2Pt2O7,spaceGroup:Fd-3m,id:mp-756440} |
| RD_134824223416_000 | computation | Reference Data From Materials Project: {formula:TiCoSb,spaceGroup:F-43m,id:mp-5967} |
| RD_134835527800_000 | computation | Reference Data From Materials Project: {formula:Li9Mn10O20,spaceGroup:P1,id:mp-780186} |
| RD_134837825724_000 | computation | Reference Data From Materials Project: {formula:Y4Ga12Pt,spaceGroup:Im-3m,id:mp-510548} |
| RD_134856519574_000 | computation | Reference Data From Materials Project: {formula:Li9V3P8O29,spaceGroup:P-3c1,id:mp-504366} |
| RD_134869414466_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_134872378523_000 | computation | Reference Data From Materials Project: {formula:CaTi4(CuO4)3,spaceGroup:Im3,id:mp-22592} |
| RD_134889623365_000 | computation | Reference Data From Materials Project: {formula:LiBiB2O5,spaceGroup:C2/c,id:mp-768794} |
| RD_134899785380_000 | computation | Reference Data From Materials Project: {formula:CdNi2H24(ClO2)6,spaceGroup:P3,id:mp-745186} |
| RD_134930915986_000 | computation | Reference Data From Materials Project: {formula:V(CO)6,spaceGroup:Pcmn,id:mp-647985} |
| RD_134935469049_000 | computation | SeZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_134938960470_000 | computation | Reference Data From Materials Project: {formula:Na2CoBAsO7,spaceGroup:P2_1/m,id:mp-772330} |
| RD_134946370560_000 | computation | Reference Data From Materials Project: {formula:Rb2CuH12(SeO7)2,spaceGroup:P2_1/c,id:mp-510018} |
| RD_134966486321_000 | computation | Reference Data From Materials Project: {formula:MnF4,spaceGroup:Pmcb,id:mp-765253} |
| RD_134977929236_000 | computation | Reference Data From Materials Project: {formula:LiVF3,spaceGroup:P6_3/mmc,id:mp-765851} |
| RD_134994164000_000 | computation | Reference Data From Materials Project: {formula:Li3CoOF3,spaceGroup:P4/mmm,id:mp-764050} |
| RD_135003879967_000 | computation | Reference Data From Materials Project: {formula:Ti3NbO8,spaceGroup:P6_3mc,id:mp-776082} |
| RD_135004654704_000 | computation | Reference Data From Materials Project: {formula:Al3(PO4)4,spaceGroup:P-3c1,id:mp-608080} |
| RD_135004722953_000 | computation | Reference Data From Materials Project: {formula:Co2Si(P2O7)2,spaceGroup:C2/c,id:mp-24884} |
| RD_135009629917_000 | computation | Reference Data From Materials Project: {formula:HfW2,spaceGroup:Fd-3m,id:mp-1400} |
| RD_135016079961_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:Pmnb,id:mp-866836} |
| RD_135020665187_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(PO4)2,spaceGroup:Pc,id:mp-764138} |
| RD_135038552248_000 | computation | Reference Data From Materials Project: {formula:HoCuGe,spaceGroup:P6_3mc,id:mp-9389} |
| RD_135042831876_000 | computation | Reference Data From Materials Project: {formula:Ho2Co12P7,spaceGroup:P-6,id:mp-3706} |
| RD_135056408768_000 | computation | Reference Data From Materials Project: {formula:PbBr2,spaceGroup:Pmnb,id:mp-28077} |
| RD_135067805707_000 | computation | Reference Data From Materials Project: {formula:LiMo2P3O13,spaceGroup:P2_1,id:mp-704198} |
| RD_135074786438_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 7 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_7atom_Si__TE_932350395680_000 and ClusterEnergyAndForces_7atom_Si__TE_932350395680_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_135079308177_000 | computation | BHf in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_135113124518_000 | computation | Reference Data From Materials Project: {formula:Ca(H8O5)2,spaceGroup:Pc,id:mp-626227} |
| RD_135145067727_000 | computation | Reference Data From Materials Project: {formula:Fe4P,spaceGroup:Pm-3m,id:mp-20885} |
| RD_135148377597_000 | computation | Reference Data From Materials Project: {formula:AlSn,spaceGroup:P-6m2,id:mp-7760} |
| RD_135164953519_000 | computation | Reference Data From Materials Project: {formula:ErAg,spaceGroup:Pm-3m,id:mp-2621} |
| RD_135186939652_000 | computation | Reference Data From Materials Project: {formula:Co2(SnTe)3,spaceGroup:R-3,id:mp-866481} |
| RD_135219422537_000 | computation | Reference Data From Materials Project: {formula:LiY2Rh,spaceGroup:Fm-3m,id:mp-862672} |
| RD_135227530397_000 | computation | Reference Data From Materials Project: {formula:Gd2P4O13,spaceGroup:P2_1/c,id:mp-780240} |
| RD_135253448535_000 | computation | Reference Data From Materials Project: {formula:Zr3Co,spaceGroup:Cmcm,id:mp-30619} |
| RD_135271942597_000 | computation | Reference Data From Materials Project: {formula:Ce5AgS8,spaceGroup:I-4,id:mp-675643} |
| RD_135303092183_000 | computation | Reference Data From Materials Project: {formula:Sm3(AlNi3)2,spaceGroup:Im-3m,id:mp-573541} |
| RD_135306676057_000 | computation | Reference Data From Materials Project: {formula:GaP,spaceGroup:Pa3,id:mp-971632} |
| RD_135314059601_000 | computation | Reference Data From Materials Project: {formula:Eu2PtAu,spaceGroup:Fm-3m,id:mp-867502} |
| RD_135337902521_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-779949} |
| RD_135375400863_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571519} |
| RD_135379600553_000 | computation | Reference Data From Materials Project: {formula:EuAu5,spaceGroup:P6/mmm,id:mp-510098} |
| RD_135389495067_000 | computation | CdTe 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_135393865308_000 | computation | Reference Data From Materials Project: {formula:Y2Si5Ni3,spaceGroup:Imcb,id:mp-16914} |
| RD_135406791013_000 | computation | Reference Data From Materials Project: {formula:Na3In2Au,spaceGroup:Fd-3m,id:mp-542680} |
| RD_135410228568_000 | computation | Reference Data From Materials Project: {formula:Rb2Te,spaceGroup:Fm-3m,id:mp-441} |
| RD_135430373950_000 | computation | Reference Data From Materials Project: {formula:LiI,spaceGroup:Fm-3m,id:mp-22899} |
| RD_135431088806_000 | computation | Reference Data From Materials Project: {formula:LiFe5O8,spaceGroup:P4_332,id:mp-31768} |
| RD_135432212668_000 | computation | Reference Data From Materials Project: {formula:LaH4S2NO8,spaceGroup:P2_1/m,id:mp-558126} |
| RD_135440736298_000 | computation | Reference Data From Materials Project: {formula:Dy(BO2)3,spaceGroup:Pmcn,id:mp-3261} |
| RD_135446880985_000 | computation | Reference Data From Materials Project: {formula:Dy3CuGeS7,spaceGroup:P6_3,id:mp-558740} |
| RD_135455801804_000 | computation | Reference Data From Materials Project: {formula:Yb3(Sb7Te12)2,spaceGroup:P1,id:mp-675683} |
| RD_135457377035_000 | computation | Reference Data From Materials Project: {formula:Li2V(PO3)5,spaceGroup:P2_1/m,id:mp-540330} |
| RD_135457637398_000 | computation | Reference Data From Materials Project: {formula:NiS2,spaceGroup:P4/nmm,id:mp-849092} |
| RD_135481083714_000 | computation | Reference Data From Materials Project: {formula:Al(FeB)2,spaceGroup:Cmmm,id:mp-3805} |
| RD_135482203120_000 | computation | Reference Data From Materials Project: {formula:V2Cu3O8,spaceGroup:P2_1/c,id:mp-600273} |
| RD_135483369581_000 | computation | Reference Data From Materials Project: {formula:Ta7(P2O7)8,spaceGroup:R-3,id:mp-758374} |
| RD_135494264510_000 | computation | Reference Data From Materials Project: {formula:TlV5Se8,spaceGroup:C2/m,id:mp-568903} |
| RD_135494267786_000 | computation | Reference Data From Materials Project: {formula:TbB4Ru,spaceGroup:Pbam,id:mp-867230} |
| RD_135501447228_000 | computation | Reference Data From Materials Project: {formula:Cd(FeO2)2,spaceGroup:P3m1,id:mp-705824} |
| RD_135516633941_000 | computation | Reference Data From Materials Project: {formula:Tb4Sb3,spaceGroup:I-43d,id:mp-2045} |
| RD_135522392175_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_422538811071_000 and ClusterEnergyAndForces_4atom_Si__TE_422538811071_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_135525773866_000 | computation | Reference Data From Materials Project: {formula:Al6C3N2,spaceGroup:Pm,id:mp-696353} |
| RD_135533227310_000 | computation | Reference Data From Materials Project: {formula:YTh4O10,spaceGroup:I4/m,id:mp-772510} |
| RD_135557879516_000 | computation | Reference Data From Materials Project: {formula:TaGaRu2,spaceGroup:Fm-3m,id:mp-867781} |
| RD_135575715291_000 | computation | Reference Data From Materials Project: {formula:Cd2Ru(CN)6,spaceGroup:P-31m,id:mp-568373} |
| RD_135589782199_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2Fe(BO3)3,spaceGroup:Pm,id:mp-779905} |
| RD_135602163740_000 | computation | Reference Data From Materials Project: {formula:NdNi4B,spaceGroup:Imma,id:mp-680551} |
| RD_135625118179_000 | computation | Reference Data From Materials Project: {formula:NaSbF4,spaceGroup:P2_1/c,id:mp-555228} |
| RD_135644622644_000 | computation | Reference Data From Materials Project: {formula:Nd2S3,spaceGroup:I-42d,id:mp-32586} |
| RD_135645668821_000 | computation | Reference Data From Materials Project: {formula:V4O7F5,spaceGroup:P1,id:mp-774063} |
| RD_135653299056_000 | computation | Reference Data From Materials Project: {formula:Ca(Mo3S4)2,spaceGroup:R-3,id:mp-8530} |
| RD_135661944805_000 | computation | Reference Data From Materials Project: {formula:BaV2(CuO4)2,spaceGroup:I-42d,id:mp-567035} |
| RD_135663125572_000 | computation | Reference Data From Materials Project: {formula:Li3(WO3)8,spaceGroup:Pm3,id:mp-699331} |
| RD_135664266261_000 | computation | Reference Data From Materials Project: {formula:Hg6Cl3O2,spaceGroup:Ia-3d,id:mp-558260} |
| RD_135665895493_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:P6_3mc,id:mp-756587} |
| RD_135693112931_000 | computation | Reference Data From Materials Project: {formula:NaLaH2S2O9,spaceGroup:P3_1,id:mp-677384} |
| RD_135703391408_000 | computation | Reference Data From Materials Project: {formula:Nb11S12,spaceGroup:R-3c,id:mp-684971} |
| RD_135706145639_000 | computation | Reference Data From Materials Project: {formula:Li3CuS2,spaceGroup:R-3c,id:mp-867700} |
| RD_135730119206_000 | computation | Reference Data From Materials Project: {formula:V3O5F,spaceGroup:Pc,id:mp-763350} |
| RD_135733527059_000 | computation | Reference Data From Materials Project: {formula:LiVSnO4,spaceGroup:P4_322,id:mp-773600} |
| RD_135743786388_000 | computation | Reference Data From Materials Project: {formula:LuBi,spaceGroup:Fm-3m,id:mp-568059} |
| RD_135748634626_000 | computation | Reference Data From Materials Project: {formula:Sc2O3,spaceGroup:Ia3,id:mp-216} |
| RD_135759552405_000 | computation | Reference Data From Materials Project: {formula:Ba2SrTeO6,spaceGroup:R-3,id:mp-13356} |
| RD_135763535356_000 | computation | Reference Data From Materials Project: {formula:ZrMnO3,spaceGroup:R-3,id:mp-772053} |
| RD_135783049336_000 | computation | Reference Data From Materials Project: {formula:Ba3(BrO)2,spaceGroup:P2_1/c,id:mp-752648} |
| RD_135799238214_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:Pb2_1a,id:mp-767463} |
| RD_135828780505_000 | computation | Reference Data From Materials Project: {formula:Li5CuF6,spaceGroup:C2/m,id:mp-760782} |
| RD_135895130626_000 | computation | Reference Data From Materials Project: {formula:Nd(MnSn)6,spaceGroup:Immm,id:mp-643614} |
| RD_135901663581_000 | computation | Reference Data From Materials Project: {formula:Al2S3,spaceGroup:I4_1/amd,id:mp-684638} |
| RD_135929900991_000 | computation | Reference Data From Materials Project: {formula:Hf6Co16Si7,spaceGroup:Fm-3m,id:mp-672689} |
| RD_135969620210_000 | computation | Reference Data From Materials Project: {formula:KCuC2,spaceGroup:P4_2/mmc,id:mp-5256} |
| RD_135980909480_000 | computation | Reference Data From Materials Project: {formula:HoGeAu,spaceGroup:P6_3mc,id:mp-5519} |
| RD_135981276064_000 | computation | Reference Data From Materials Project: {formula:Ba(POs)2,spaceGroup:I4/mmm,id:mp-12056} |
| RD_136017225800_000 | computation | Reference Data From Materials Project: {formula:GaGe5H6C4NO12,spaceGroup:C2,id:mp-684743} |
| RD_136025819618_000 | computation | Reference Data From Materials Project: {formula:Nb3Te8I7O,spaceGroup:P2_1/c,id:mp-560687} |
| RD_136056747875_000 | computation | Reference Data From Materials Project: {formula:V4OF11,spaceGroup:C2,id:mp-780016} |
| RD_136065166780_000 | computation | Reference Data From Materials Project: {formula:In3Ru,spaceGroup:P-4n2,id:mp-672326} |
| RD_136083590812_000 | computation | Reference Data From Materials Project: {formula:TbMgCd2,spaceGroup:Fm-3m,id:mp-862767} |
| RD_136086606536_000 | computation | Reference Data From Materials Project: {formula:AlNiH16N(OF)6,spaceGroup:P2_1/c,id:mp-773587} |
| RD_136094213034_000 | computation | Reference Data From Materials Project: {formula:SrCu2GeS4,spaceGroup:P3_221,id:mp-18685} |
| RD_136098750060_000 | computation | Reference Data From Materials Project: {formula:CaNiP2O7,spaceGroup:P-1,id:mp-19057} |
| RD_136101810643_000 | computation | Reference Data From Materials Project: {formula:RbSn3,spaceGroup:P6_3/mmc,id:mp-867229} |
| RD_136109963791_000 | computation | Reference Data From Materials Project: {formula:LiSb(TeO4)3,spaceGroup:P1,id:mp-774910} |
| RD_136127879157_000 | computation | Reference Data From Materials Project: {formula:BaMnCO3F2,spaceGroup:P6_3/m,id:mp-19054} |
| RD_136145382018_000 | computation | Reference Data From Materials Project: {formula:CoH6(CO3)2,spaceGroup:P2_1/c,id:mp-548747} |
| RD_136157013065_000 | computation | Reference Data From Materials Project: {formula:Ba(LaS2)2,spaceGroup:I-42d,id:mp-33615} |
| RD_136161421859_000 | computation | Reference Data From Materials Project: {formula:Li2CrCSO7,spaceGroup:P2_1/m,id:mp-770067} |
| RD_136166427853_000 | computation | Reference Data From Materials Project: {formula:Li3NiOF3,spaceGroup:P4/mmm,id:mp-765526} |
| RD_136170059177_000 | computation | Reference Data From Materials Project: {formula:K4AsH5S3O16,spaceGroup:P-1,id:mp-557941} |
| RD_136191950042_000 | computation | Reference Data From Materials Project: {formula:K2NbCuS4,spaceGroup:Fddd,id:mp-9763} |
| RD_136193747522_000 | computation | Reference Data From Materials Project: {formula:Al3Ir,spaceGroup:P6_3/mmc,id:mp-2294} |
| RD_136234678703_000 | computation | LiSi in AFLOW crystal prototype AB_tI32_88_f_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_136260446670_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:P-1,id:mp-779362} |
| RD_136295956972_000 | computation | Reference Data From Materials Project: {formula:Li2FeO2,spaceGroup:P-3m1,id:mp-775036} |
| RD_136367529230_000 | computation | Reference Data From Materials Project: {formula:TbNi2,spaceGroup:Fd-3m,id:mp-276} |
| RD_136378384300_000 | computation | Reference Data From Materials Project: {formula:Li16V3Ga13O32,spaceGroup:P1,id:mp-775681} |
| RD_136382397853_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-780011} |
| RD_136392632631_000 | computation | Reference Data From Materials Project: {formula:Ce4MgRu,spaceGroup:F-43m,id:mp-866461} |
| RD_136392642108_000 | computation | Reference Data From Materials Project: {formula:Li3BiS3,spaceGroup:P2_13,id:mp-774336} |
| RD_136400283242_000 | computation | Reference Data From Materials Project: {formula:Ce2S3,spaceGroup:Pmnb,id:mp-20973} |
| RD_136407116111_000 | computation | Reference Data From Materials Project: {formula:SnSb,spaceGroup:Fm-3m,id:mp-10635} |
| RD_136414773566_000 | computation | Reference Data From Materials Project: {formula:LiNi9O10,spaceGroup:P-1,id:mp-775737} |
| RD_136467274324_000 | computation | Reference Data From Materials Project: {formula:LaPd3,spaceGroup:Pm-3m,id:mp-674} |
| RD_136478403639_000 | computation | Reference Data From Materials Project: {formula:Sm5CuSe8,spaceGroup:I-4,id:mp-38162} |
| RD_136478430362_000 | computation | Reference Data From Materials Project: {formula:Rb3Cu2(BiS2)5,spaceGroup:Pmnn,id:mp-555113} |
| RD_136489495306_000 | computation | Reference Data From Materials Project: {formula:Dy2RuPd,spaceGroup:Fm-3m,id:mp-865216} |
| RD_136490840934_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P3_221,id:mp-3955} |
| RD_136494222698_000 | computation | Reference Data From Materials Project: {formula:Mo(PO3)4,spaceGroup:C2/c,id:mp-695772} |
| RD_136499348449_000 | computation | Reference Data From Materials Project: {formula:Bi4B2O9,spaceGroup:P2_1/c,id:mp-23356} |
| RD_136503564336_000 | computation | Reference Data From Materials Project: {formula:Rb2Al2B2O7,spaceGroup:P2_1/c,id:mp-559284} |
| RD_136515656312_000 | computation | Reference Data From Materials Project: {formula:Sr2LiCoN2,spaceGroup:P4_2/mnm,id:mp-569001} |
| RD_136518536231_000 | computation | Reference Data From Materials Project: {formula:Th2Cu,spaceGroup:P6/mmm,id:mp-579718} |
| RD_136528032675_000 | computation | Reference Data From Materials Project: {formula:AlCrRu2,spaceGroup:Fm-3m,id:mp-862781} |
| RD_136534985672_000 | computation | Reference Data From Materials Project: {formula:ReH3O5,spaceGroup:P1,id:mp-626788} |
| RD_136536783748_000 | computation | Reference Data From Materials Project: {formula:Nd4Mo31O56,spaceGroup:P1,id:mp-705665} |
| RD_136558847298_000 | computation | Reference Data From Materials Project: {formula:Er(FeSi)2,spaceGroup:I4/mmm,id:mp-5688} |
| RD_136560554127_000 | computation | Reference Data From Materials Project: {formula:FeNi2(CN)6,spaceGroup:F-43m,id:mp-21498} |
| RD_136570105735_000 | computation | Reference Data From Materials Project: {formula:K2AgI3,spaceGroup:Pmnb,id:mp-569943} |
| RD_136573404394_000 | computation | Reference Data From Materials Project: {formula:CuB2(CN)8,spaceGroup:C2/m,id:mp-568532} |
| RD_136579252216_000 | computation | Reference Data From Materials Project: {formula:Li4TiCu2Ni3(PO4)6,spaceGroup:P1,id:mp-776613} |
| RD_136579540616_000 | computation | Reference Data From Materials Project: {formula:KY(WO4)2,spaceGroup:C2/c,id:mp-510264} |
| RD_136609229337_000 | computation | Reference Data From Materials Project: {formula:SnO2,spaceGroup:P4_2/mnm,id:mp-856} |
| RD_136611242758_000 | computation | Reference Data From Materials Project: {formula:Cs2WBr6,spaceGroup:Fm-3m,id:mp-541753} |
| RD_136617696314_000 | computation | Reference Data From Materials Project: {formula:ZnAg3,spaceGroup:Pm-3m,id:mp-864794} |
| RD_136619467883_000 | computation | Reference Data From Materials Project: {formula:GaFe3,spaceGroup:Fm-3m,id:mp-672661} |
| RD_136661410395_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_088950479910_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_088950479910_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_136664422910_000 | computation | Reference Data From Materials Project: {formula:PrTe,spaceGroup:Fm-3m,id:mp-2532} |
| RD_136672488380_000 | computation | Reference Data From Materials Project: {formula:Y5Sn3,spaceGroup:P6_3/mcm,id:mp-567412} |
| RD_136680935488_000 | computation | Reference Data From Materials Project: {formula:Ti3Cr(PO4)6,spaceGroup:R3,id:mp-774416} |
| RD_136687262970_000 | computation | Reference Data From Materials Project: {formula:Li14Fe4O13,spaceGroup:P2_1/c,id:mp-781016} |
| RD_136733386912_000 | computation | Reference Data From Materials Project: {formula:Na3V2P2O10F,spaceGroup:Pm,id:mp-694999} |
| RD_136768062410_000 | computation | Reference Data From Materials Project: {formula:ZrRu,spaceGroup:Pm-3m,id:mp-214} |
| RD_136768188209_000 | computation | Reference Data From Materials Project: {formula:Ca2Ga2O5,spaceGroup:I2cm,id:mp-16433} |
| RD_136776634441_000 | computation | Reference Data From Materials Project: {formula:DyCl3,spaceGroup:Cmcm,id:mp-28448} |
| RD_136789428319_000 | computation | Reference Data From Materials Project: {formula:Li2U5MoO19,spaceGroup:P2_1/c,id:mp-579243} |
| RD_136838408951_000 | computation | Reference Data From Materials Project: {formula:LuNiBC,spaceGroup:P4/nmm,id:mp-6188} |
| RD_136849337279_000 | computation | Reference Data From Materials Project: {formula:YRh3C,spaceGroup:Pm-3m,id:mp-22120} |
| RD_136856226953_000 | computation | Reference Data From Materials Project: {formula:BaZn(SeO3)2,spaceGroup:P2_1/c,id:mp-657353} |
| RD_136865417605_000 | computation | Reference Data From Materials Project: {formula:Tb(FeGe)2,spaceGroup:I4/mmm,id:mp-20264} |
| RD_136916945465_000 | computation | Reference Data From Materials Project: {formula:NaGaBr4,spaceGroup:Pcmn,id:mp-28679} |
| RD_136918485953_000 | computation | Reference Data From Materials Project: {formula:KZnF3,spaceGroup:Pm-3m,id:mp-5878} |
| RD_136927145822_000 | computation | Reference Data From Materials Project: {formula:LiAg2F4,spaceGroup:Cmce,id:mp-753216} |
| RD_136944737448_000 | computation | Reference Data From Materials Project: {formula:CdAg,spaceGroup:Pm-3m,id:mp-2642} |
| RD_136960532976_000 | computation | Reference Data From Materials Project: {formula:Yb2Co12P7,spaceGroup:P-6,id:mp-567602} |
| RD_136968846183_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)3,spaceGroup:P-1,id:mp-762657} |
| RD_136986723399_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Fmmm,id:mp-556591} |
| RD_136988519177_000 | computation | Reference Data From Materials Project: {formula:CaPbI4,spaceGroup:Cmmm,id:mp-755056} |
| RD_136992624999_000 | computation | Reference Data From Materials Project: {formula:Mg3Fe3O8,spaceGroup:R-3m,id:mp-767967} |
| RD_137011066972_000 | computation | Reference Data From Materials Project: {formula:NbCoSb,spaceGroup:F-43m,id:mp-31460} |
| RD_137028827997_000 | computation | Reference Data From Materials Project: {formula:VCr2O4,spaceGroup:Fd-3m,id:mp-769865} |
| RD_137036557899_000 | computation | Reference Data From Materials Project: {formula:YbSn3,spaceGroup:Pm-3m,id:mp-2751} |
| RD_137045848364_000 | computation | Reference Data From Materials Project: {formula:Pt3Pb,spaceGroup:Pm-3m,id:mp-20828} |
| RD_137047375835_000 | computation | Reference Data From Materials Project: {formula:ScCo,spaceGroup:Pm-3m,id:mp-2212} |
| RD_137062531897_000 | computation | Reference Data From Materials Project: {formula:LiTi3O6,spaceGroup:Cm,id:mp-754937} |
| RD_137083314778_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2F7,spaceGroup:P2_1/c,id:mp-763337} |
| RD_137088937673_000 | computation | Reference Data From Materials Project: {formula:Dy2Ti3Si4,spaceGroup:P4_12_12,id:mp-19950} |
| RD_137092649087_000 | computation | Reference Data From Materials Project: {formula:CeCuS2,spaceGroup:P2_1/c,id:mp-5766} |
| RD_137097899375_000 | computation | Reference Data From Materials Project: {formula:ScAlCo2,spaceGroup:Fm-3m,id:mp-862602} |
| RD_137106436688_000 | computation | Reference Data From Materials Project: {formula:Ce3Sb3Au2,spaceGroup:P6_3/mmc,id:mp-569941} |
| RD_137110343352_000 | computation | Reference Data From Materials Project: {formula:Li11Ta37N48,spaceGroup:P3,id:mp-685440} |
| RD_137127265301_000 | computation | Reference Data From Materials Project: {formula:Pd3S,spaceGroup:Cmcm,id:mp-558378} |
| RD_137133015820_000 | computation | Reference Data From Materials Project: {formula:Na2SiSnCO7,spaceGroup:P2_1/m,id:mp-771774} |
| RD_137135960146_000 | computation | Reference Data From Materials Project: {formula:Tb2Pt2O7,spaceGroup:Fd-3m,id:mp-754768} |
| RD_137136812770_000 | computation | Reference Data From Materials Project: {formula:U(Mo3S4)2,spaceGroup:R-3,id:mp-21338} |
| RD_137137028390_000 | computation | Reference Data From Materials Project: {formula:YbSmRh2,spaceGroup:Fm-3m,id:mp-865993} |
| RD_137144016455_000 | computation | Reference Data From Materials Project: {formula:CaSO4,spaceGroup:Cmcm,id:mp-4406} |
| RD_137146745424_000 | computation | Reference Data From Materials Project: {formula:Pr3OsI3,spaceGroup:P2_1/m,id:mp-570779} |
| RD_137152309637_000 | computation | Reference Data From Materials Project: {formula:Ba2Ge,spaceGroup:Pmnb,id:mp-13922} |
| RD_137155831635_000 | computation | Reference Data From Materials Project: {formula:MnSbPt,spaceGroup:F-43m,id:mp-5676} |
| RD_137181183924_000 | computation | Reference Data From Materials Project: {formula:MgVO3,spaceGroup:Cmmm,id:mp-558132} |
| RD_137201866370_000 | computation | Reference Data From Materials Project: {formula:U2Si5Tc3,spaceGroup:P4/mnc,id:mp-21620} |
| RD_137223270374_000 | computation | SiTi in AFLOW crystal prototype AB3_tP32_86_g_3g (Ti3P). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_137225589967_000 | computation | Reference Data From Materials Project: {formula:CsNa3Li12(GeO4)4,spaceGroup:I4/m,id:mp-17125} |
| RD_137252114296_000 | computation | Reference Data From Materials Project: {formula:FeCu2SnS4,spaceGroup:P-42m,id:mp-628568} |
| RD_137273375128_000 | computation | Reference Data From Materials Project: {formula:Na9Sn4,spaceGroup:P6_3/mmc,id:mp-542377} |
| RD_137276375292_000 | computation | Reference Data From Materials Project: {formula:LiAlSiH2O5,spaceGroup:P2_1cn,id:mp-655048} |
| RD_137278450719_000 | computation | Reference Data From Materials Project: {formula:Li3MnP2H2O9,spaceGroup:C2/m,id:mp-780319} |
| RD_137280407519_000 | computation | Reference Data From Materials Project: {formula:SnH4(NF)2,spaceGroup:C2/m,id:mp-643902} |
| RD_137307346601_000 | computation | Reference Data From Materials Project: {formula:Li9Y(NiO4)2,spaceGroup:Pnma,id:mp-777254} |
| RD_137332427746_000 | computation | Reference Data From Materials Project: {formula:ScNiBi,spaceGroup:F-43m,id:mp-30459} |
| RD_137346852472_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_137354240003_000 | computation | Reference Data From Materials Project: {formula:NaCa9Mn(PO4)7,spaceGroup:R3c,id:mp-19709} |
| RD_137369193245_000 | computation | Reference Data From Materials Project: {formula:NbFe5(PO4)6,spaceGroup:R3,id:mp-771596} |
| RD_137372490743_000 | computation | Reference Data From Materials Project: {formula:FePO4F,spaceGroup:P-1,id:mp-25518} |
| RD_137377087924_000 | computation | Reference Data From Materials Project: {formula:Li3NdAs2,spaceGroup:P-3m1,id:mp-8406} |
| RD_137385896184_000 | computation | Reference Data From Materials Project: {formula:BIrPd,spaceGroup:F2dd,id:mp-28897} |
| RD_137395862420_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:P2_1/m,id:mp-572822} |
| RD_137396419991_000 | computation | Reference Data From Materials Project: {formula:Al24Zn3O40,spaceGroup:Cm,id:mp-531864} |
| RD_137399166916_000 | computation | Reference Data From Materials Project: {formula:Ag2Se,spaceGroup:P2_12_12_1,id:mp-754954} |
| RD_137410125944_000 | computation | Reference Data From Materials Project: {formula:Cs2KBiF6,spaceGroup:Fm-3m,id:mp-573204} |
| RD_137421467524_000 | computation | Reference Data From Materials Project: {formula:Li2AcIn,spaceGroup:Fm-3m,id:mp-865897} |
| RD_137437791199_000 | computation | Reference Data From Materials Project: {formula:CoH16C3N8O7,spaceGroup:Cc,id:mp-744002} |
| RD_137452061165_000 | computation | Reference Data From Materials Project: {formula:LiV2O5,spaceGroup:Cmcm,id:mp-19013} |
| RD_137458745851_000 | computation | Reference Data From Materials Project: {formula:TiCu,spaceGroup:Pm-3m,id:mp-11364} |
| RD_137459389983_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:Cmcm,id:mp-762888} |
| RD_137460061677_000 | computation | CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_137461449983_000 | computation | Reference Data From Materials Project: {formula:KVO3,spaceGroup:Pcmb,id:mp-18815} |
| RD_137464743636_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2CoO6,spaceGroup:Ccme,id:mp-775088} |
| RD_137468742427_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764693} |
| RD_137468851381_000 | computation | Reference Data From Materials Project: {formula:Li2CuSn,spaceGroup:F-43m,id:mp-30591} |
| RD_137482398473_000 | computation | Reference Data From Materials Project: {formula:TbInCu4,spaceGroup:F-43m,id:mp-22229} |
| RD_137501473998_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Fe(BO3)8,spaceGroup:P1,id:mp-778353} |
| RD_137501845860_000 | computation | Reference Data From Materials Project: {formula:LiNO3,spaceGroup:C2/c,id:mp-696822} |
| RD_137543472878_000 | computation | Reference Data From Materials Project: {formula:TiCl3,spaceGroup:P6_3/mcm,id:mp-571143} |
| RD_137549130893_000 | computation | Reference Data From Materials Project: {formula:LaMgNi4,spaceGroup:F-43m,id:mp-3289} |
| RD_137582746226_000 | computation | Reference Data From Materials Project: {formula:CuBIr,spaceGroup:F2dd,id:mp-28896} |
| RD_137599737356_000 | computation | Reference Data From Materials Project: {formula:AcTlTe2,spaceGroup:Fm-3m,id:mp-865028} |
| RD_137610774575_000 | computation | Reference Data From Materials Project: {formula:Ti2CoO5,spaceGroup:Cmcm,id:mp-765916} |
| RD_137628389963_000 | computation | Reference Data From Materials Project: {formula:BaSbAu,spaceGroup:P6_3/mmc,id:mp-10769} |
| RD_137630738381_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_861637083282_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_861637083282_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_137632706187_000 | computation | W in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_137637472870_000 | computation | Reference Data From Materials Project: {formula:BaNaFe2F9,spaceGroup:P2_1/c,id:mp-554149} |
| RD_137649058701_000 | computation | Reference Data From Materials Project: {formula:Na3Mn4(TeO6)2,spaceGroup:Pmnb,id:mp-565229} |
| RD_137650145126_000 | computation | Reference Data From Materials Project: {formula:Tm2AgRu,spaceGroup:Fm-3m,id:mp-865282} |
| RD_137669463568_000 | computation | Reference Data From Materials Project: {formula:KGaCl4,spaceGroup:P2_1/c,id:mp-30219} |
| RD_137701729191_000 | computation | Reference Data From Materials Project: {formula:ErAgGe,spaceGroup:P-62m,id:mp-9343} |
| RD_137701911465_000 | computation | PdTi in AFLOW crystal prototype A3B_hP16_194_gh_ac (Ni3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_137703168486_000 | computation | Reference Data From Materials Project: {formula:W6CCl16,spaceGroup:Pcmn,id:mp-680486} |
| RD_137713919074_000 | computation | Reference Data From Materials Project: {formula:TbHg,spaceGroup:Pm-3m,id:mp-2054} |
| RD_137718400434_000 | computation | Reference Data From Materials Project: {formula:Mg2RhPt,spaceGroup:Fm-3m,id:mp-864940} |
| RD_137723119967_000 | computation | Reference Data From Materials Project: {formula:AcAg3,spaceGroup:P6_3/mmc,id:mp-865950} |
| RD_137738101327_000 | computation | Reference Data From Materials Project: {formula:Pu2C3,spaceGroup:I-43d,id:mp-19891} |
| RD_137740813110_000 | computation | CrNi in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_137759825558_000 | computation | Reference Data From Materials Project: {formula:TiAsRh,spaceGroup:F-43m,id:mp-961718} |
| RD_137767289374_000 | computation | Reference Data From Materials Project: {formula:MnH4(SO6)2,spaceGroup:Pnma,id:mp-743835} |
| RD_137768930569_000 | computation | CaO 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_137775968436_000 | computation | Reference Data From Materials Project: {formula:Nb4ReO4,spaceGroup:P-1,id:mp-795582} |
| RD_137785188286_000 | computation | Reference Data From Materials Project: {formula:Ce(TiAl10)2,spaceGroup:Fd-3m,id:mp-567387} |
| RD_137827054643_000 | computation | Reference Data From Materials Project: {formula:RbV(PO4)2,spaceGroup:P2_1/c,id:mp-565681} |
| RD_137842318107_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_456128321334_000 and ClusterEnergyAndForces_4atom_Si__TE_456128321334_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_137850935113_000 | computation | Reference Data From Materials Project: {formula:Na4Sn5O12,spaceGroup:P-1,id:mp-779703} |
| RD_137859893662_000 | computation | Reference Data From Materials Project: {formula:DyZnPO,spaceGroup:R-3m,id:mp-549728} |
| RD_137887702150_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_137901467956_000 | computation | CrO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_137937964013_000 | computation | Reference Data From Materials Project: {formula:Li3Bi,spaceGroup:Fm-3m,id:mp-23222} |
| RD_137941827610_000 | computation | Reference Data From Materials Project: {formula:EuBa3Ru2O9,spaceGroup:P6_3/mmc,id:mp-556259} |
| RD_137947641173_000 | computation | Reference Data From Materials Project: {formula:Ti3TlC,spaceGroup:Pm-3m,id:mp-4563} |
| RD_137948563867_000 | computation | Reference Data From Materials Project: {formula:Ba2SnO4,spaceGroup:I4/mmm,id:mp-3359} |
| RD_137980127579_000 | computation | Reference Data From Materials Project: {formula:V3H8(NO4)2,spaceGroup:P4bm,id:mp-766987} |
| RD_137994115322_000 | computation | Reference Data From Materials Project: {formula:Ca3Ge(ClO2)2,spaceGroup:Pcmn,id:mp-555273} |
| RD_137997394529_000 | computation | Reference Data From Materials Project: {formula:HfSiS,spaceGroup:P4/nmm,id:mp-7916} |
| RD_138017216472_000 | computation | Reference Data From Materials Project: {formula:Sr(PRh)2,spaceGroup:I4/mmm,id:mp-8581} |
| RD_138017534603_000 | computation | Reference Data From Materials Project: {formula:LiDy(PO3)4,spaceGroup:C2/c,id:mp-6413} |
| RD_138032112129_000 | computation | Reference Data From Materials Project: {formula:K2GeSe3,spaceGroup:P-1,id:mp-9692} |
| RD_138044654843_000 | computation | Reference Data From Materials Project: {formula:U5(B12Mo5)2,spaceGroup:Pmnm,id:mp-662590} |
| RD_138050515100_000 | computation | Reference Data From Materials Project: {formula:Fe2SnS4,spaceGroup:Imcm,id:mp-675496} |
| RD_138053421294_000 | computation | Reference Data From Materials Project: {formula:NaH5S2O9,spaceGroup:P2_1/c,id:mp-733973} |
| RD_138062956689_000 | computation | Reference Data From Materials Project: {formula:FeSe,spaceGroup:P4/nmm,id:mp-20311} |
| RD_138074120834_000 | computation | Reference Data From Materials Project: {formula:K2ZrF6,spaceGroup:C2/c,id:mp-5450} |
| RD_138074827580_000 | computation | OV in AFLOW crystal prototype A2B_tI24_139_hi_j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_138131071234_000 | computation | Reference Data From Materials Project: {formula:SmCuO3,spaceGroup:R-3c,id:mp-772548} |
| RD_138135045538_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:P2/m,id:mp-851032} |
| RD_138140813287_000 | computation | Reference Data From Materials Project: {formula:Lu4Mo4O11,spaceGroup:P2/m,id:mp-566596} |
| RD_138142040049_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:C2/m,id:mp-775020} |
| RD_138142091374_000 | computation | Reference Data From Materials Project: {formula:CaH2(SO4)2,spaceGroup:Pbca,id:mp-703574} |
| RD_138153465578_000 | computation | Reference Data From Materials Project: {formula:PrZnSn,spaceGroup:P6_3/mmc,id:mp-22293} |
| RD_138192527942_000 | computation | Reference Data From Materials Project: {formula:PuAl3,spaceGroup:Pm-3m,id:mp-10907} |
| RD_138200393351_000 | computation | Reference Data From Materials Project: {formula:IN3,spaceGroup:P-1,id:mp-684692} |
| RD_138211956276_000 | computation | Reference Data From Materials Project: {formula:La2PI2,spaceGroup:P-3m1,id:mp-571647} |
| RD_138224667903_000 | computation | Reference Data From Materials Project: {formula:Ba3LiTi5Nb3O21,spaceGroup:Ccm2_1,id:mp-766208} |
| RD_138226951929_000 | computation | Reference Data From Materials Project: {formula:Ba5(FeS2)9,spaceGroup:P4/ncc,id:mp-583509} |
| RD_138228476200_000 | computation | Reference Data From Materials Project: {formula:K2Hg2SCl4O3,spaceGroup:P2_1/m,id:mp-559061} |
| RD_138239072693_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P-1,id:mp-765974} |
| RD_138240439585_000 | computation | Reference Data From Materials Project: {formula:Os2(CO)7,spaceGroup:C2/c,id:mp-28636} |
| RD_138251039790_000 | computation | Reference Data From Materials Project: {formula:P3Pd7,spaceGroup:R3,id:mp-505363} |
| RD_138270846733_000 | computation | Reference Data From Materials Project: {formula:K2ZrTe3,spaceGroup:P2_1/c,id:mp-29602} |
| RD_138279364565_000 | computation | Reference Data From Materials Project: {formula:Na5WO5,spaceGroup:C2/c,id:mp-764782} |
| RD_138279489434_000 | computation | Reference Data From Materials Project: {formula:Sm2Ge2O7,spaceGroup:Fd-3m,id:mp-778114} |
| RD_138291918227_000 | computation | Reference Data From Materials Project: {formula:V2Ge2O7,spaceGroup:C2/c,id:mp-761294} |
| RD_138330253039_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3FeO8,spaceGroup:R32,id:mp-775306} |
| RD_138347731348_000 | computation | Reference Data From Materials Project: {formula:K2NiPCO7,spaceGroup:P2_1/m,id:mp-773431} |
| RD_138351617174_000 | computation | Reference Data From Materials Project: {formula:ZrTe,spaceGroup:Pmcn,id:mp-568865} |
| RD_138359222006_000 | computation | Reference Data From Materials Project: {formula:Re2(PCl8)3,spaceGroup:P4_2/mbc,id:mp-29593} |
| RD_138397642651_000 | computation | Reference Data From Materials Project: {formula:Bi19O30,spaceGroup:P3,id:mp-773884} |
| RD_138407407283_000 | computation | Reference Data From Materials Project: {formula:ErRh3C,spaceGroup:Pm-3m,id:mp-568727} |
| RD_138410359061_000 | computation | Reference Data From Materials Project: {formula:Eu3BWO9,spaceGroup:P6_3,id:mp-566088} |
| RD_138436018094_000 | computation | Reference Data From Materials Project: {formula:ScCoGe2,spaceGroup:Pmcb,id:mp-21739} |
| RD_138451960429_000 | computation | Reference Data From Materials Project: {formula:NaB2HO4,spaceGroup:Pbca,id:mp-706489} |
| RD_138460060293_000 | computation | Reference Data From Materials Project: {formula:FeSiTc2,spaceGroup:Fm-3m,id:mp-862790} |
| RD_138471097045_000 | computation | Reference Data From Materials Project: {formula:Hg2AsF6,spaceGroup:I4_1/amd,id:mp-675640} |
| RD_138506971272_000 | computation | Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:C2mm,id:mp-763041} |
| RD_138511645908_000 | computation | Reference Data From Materials Project: {formula:Cu3As,spaceGroup:P-3c1,id:mp-8066} |
| RD_138511744601_000 | computation | Reference Data From Materials Project: {formula:Li12V3CrP4(CO7)4,spaceGroup:Pm,id:mp-767729} |
| RD_138519196836_000 | computation | Reference Data From Materials Project: {formula:CaCuBi,spaceGroup:P6_3/mmc,id:mp-22941} |
| RD_138525290479_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_747042204134_000 and ClusterEnergyAndForces_4atom_Si__TE_747042204134_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_138537033959_000 | computation | Reference Data From Materials Project: {formula:Li2VF6,spaceGroup:Pna2_1,id:mp-763438} |
| RD_138550674778_000 | computation | Reference Data From Materials Project: {formula:BaNa2Al4(SiO4)4,spaceGroup:Cc,id:mp-686310} |
| RD_138551968315_000 | computation | Reference Data From Materials Project: {formula:NbCrO4,spaceGroup:Pbcn,id:mp-772660} |
| RD_138567655951_000 | computation | Reference Data From Materials Project: {formula:Li2MnP2O7,spaceGroup:P2_1/c,id:mp-776665} |
| RD_138611389185_000 | computation | Reference Data From Materials Project: {formula:K3PbAu5,spaceGroup:Imcm,id:mp-31471} |
| RD_138621864422_000 | computation | Reference Data From Materials Project: {formula:Li2CrPO4F,spaceGroup:P1,id:mp-764495} |
| RD_138635805071_000 | computation | Reference Data From Materials Project: {formula:Li2CrO3,spaceGroup:Ccm2_1,id:mp-770149} |
| RD_138649311580_000 | computation | Reference Data From Materials Project: {formula:Rb2O,spaceGroup:Pnma,id:mp-755738} |
| RD_138656457159_000 | computation | Reference Data From Materials Project: {formula:Na4Li3(FeO4)2,spaceGroup:Pc,id:mp-771230} |
| RD_138671661241_000 | computation | Reference Data From Materials Project: {formula:Li2PrSb2,spaceGroup:P4/nmm,id:mp-22446} |
| RD_138672815714_000 | computation | Reference Data From Materials Project: {formula:In2HgSe4,spaceGroup:I-4,id:mp-20731} |
| RD_138678667973_000 | computation | SiTi in AFLOW crystal prototype AB_oI8_71_e_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_138707821641_000 | computation | Reference Data From Materials Project: {formula:RbPrP3HO10,spaceGroup:P-1,id:mp-601292} |
| RD_138719174787_000 | computation | Reference Data From Materials Project: {formula:NbCuO3,spaceGroup:C2/m,id:mp-17272} |
| RD_138737484690_000 | computation | Reference Data From Materials Project: {formula:EuCd3,spaceGroup:Fm-3m,id:mp-864634} |
| RD_138774633468_000 | computation | Reference Data From Materials Project: {formula:KBePt,spaceGroup:F-43m,id:mp-631464} |
| RD_138797499982_000 | computation | Reference Data From Materials Project: {formula:YbInHg2,spaceGroup:Fm-3m,id:mp-865790} |
| RD_138813176222_000 | computation | Reference Data From Materials Project: {formula:Li2V3SnO8,spaceGroup:R3m,id:mp-779083} |
| RD_138847649424_000 | computation | Reference Data From Materials Project: {formula:Ce3Br6N,spaceGroup:Pbca,id:mp-679986} |
| RD_138850558419_000 | computation | Reference Data From Materials Project: {formula:LiNiSbO4,spaceGroup:Imma,id:mp-771861} |
| RD_138855441342_000 | computation | Reference Data From Materials Project: {formula:Ga2O3,spaceGroup:C2/m,id:mp-886} |
| RD_138887421859_000 | computation | Reference Data From Materials Project: {formula:Cr23C6,spaceGroup:Fm-3m,id:mp-723} |
| RD_138893756783_000 | computation | Reference Data From Materials Project: {formula:Ho2TeO6,spaceGroup:P321,id:mp-754341} |
| RD_138896547085_000 | computation | Reference Data From Materials Project: {formula:Rb3MnF7,spaceGroup:P4/mbm,id:mp-559958} |
| RD_138911498836_000 | computation | Reference Data From Materials Project: {formula:GeO2,spaceGroup:P3_121,id:mp-733} |
| RD_138913144026_000 | computation | Reference Data From Materials Project: {formula:H9PtN2ClO2,spaceGroup:P2_1/c,id:mp-733598} |
| RD_138914701346_000 | computation | Reference Data From Materials Project: {formula:ZrBTe,spaceGroup:F-43m,id:mp-631518} |
| RD_138927667709_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P1,id:mp-769693} |
| RD_138930432471_000 | computation | Reference Data From Materials Project: {formula:Cs3Bi,spaceGroup:Fm-3m,id:mp-635413} |
| RD_138943421165_000 | computation | Reference Data From Materials Project: {formula:TlPd3O4,spaceGroup:Fm-3m,id:mp-5478} |
| RD_138943885110_000 | computation | Reference Data From Materials Project: {formula:Ba3LiIr2O9,spaceGroup:P6_3/mmc,id:mp-554837} |
| RD_138945297394_000 | computation | Reference Data From Materials Project: {formula:K3BiSe3,spaceGroup:P2_13,id:mp-28980} |
| RD_138945737825_000 | computation | Reference Data From Materials Project: {formula:Bi2B2O7,spaceGroup:P-1,id:mp-756526} |
| RD_138969851987_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P1,id:mp-556880} |
| RD_138970298303_000 | computation | Reference Data From Materials Project: {formula:Ce15B8N25,spaceGroup:R-3c,id:mp-683987} |
| RD_139048931867_000 | computation | Reference Data From Materials Project: {formula:Cr(PO3)3,spaceGroup:P2_12_12_1,id:mp-31738} |
| RD_139056839374_000 | computation | Reference Data From Materials Project: {formula:La(BiO2)2,spaceGroup:R-3m,id:mp-753380} |
| RD_139057050205_000 | computation | Reference Data From Materials Project: {formula:Ta2FeOs,spaceGroup:Fm-3m,id:mp-864764} |
| RD_139057728582_000 | computation | Reference Data From Materials Project: {formula:HoMoClO4,spaceGroup:C2/m,id:mp-565801} |
| RD_139070145233_000 | computation | Reference Data From Materials Project: {formula:ReW2Br,spaceGroup:F-43m,id:mp-631424} |
| RD_139077033531_000 | computation | Reference Data From Materials Project: {formula:K2SrV4O12,spaceGroup:P4/nbm,id:mp-19075} |
| RD_139092183055_000 | computation | Reference Data From Materials Project: {formula:Rb2CrCl4,spaceGroup:I4/mmm,id:mp-23521} |
| RD_139109333702_000 | computation | Reference Data From Materials Project: {formula:Ce25Ni49P33,spaceGroup:P-6m2,id:mp-680512} |
| RD_139118623722_000 | computation | Reference Data From Materials Project: {formula:LuPd3,spaceGroup:Pm-3m,id:mp-1158} |
| RD_139131242383_000 | computation | Reference Data From Materials Project: {formula:LiV2P4(HO8)2,spaceGroup:P1,id:mp-780471} |
| RD_139135324861_000 | computation | Reference Data From Materials Project: {formula:CrGe,spaceGroup:P2_13,id:mp-20861} |
| RD_139141917637_000 | computation | Reference Data From Materials Project: {formula:Li3V2P2O8F3,spaceGroup:Pnnm,id:mp-763720} |
| RD_139157235197_000 | computation | Reference Data From Materials Project: {formula:K2VCuSe4,spaceGroup:Fddd,id:mp-15220} |
| RD_139176708634_000 | computation | Reference Data From Materials Project: {formula:Li5V2OF11,spaceGroup:P1,id:mp-765620} |
| RD_139221516073_000 | computation | Reference Data From Materials Project: {formula:YbCdPd2,spaceGroup:Fm-3m,id:mp-865744} |
| RD_139223765596_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pa3,id:mp-9258} |
| RD_139241359333_000 | computation | Reference Data From Materials Project: {formula:Te2Ir,spaceGroup:P4_2/mnm,id:mp-10845} |
| RD_139246072041_000 | computation | Reference Data From Materials Project: {formula:NiPO4,spaceGroup:P31c,id:mp-32325} |
| RD_139263228283_000 | computation | Reference Data From Materials Project: {formula:YIr,spaceGroup:Pm-3m,id:mp-30746} |
| RD_139265268207_000 | computation | Reference Data From Materials Project: {formula:ZrPt3,spaceGroup:Pm-3m,id:mp-30858} |
| RD_139288449451_000 | computation | Reference Data From Materials Project: {formula:Gd2Sn2O7,spaceGroup:Fd-3m,id:mp-17064} |
| RD_139294629353_000 | computation | Reference Data From Materials Project: {formula:VCr2Fe3(PO4)6,spaceGroup:R3,id:mp-777276} |
| RD_139295438409_000 | computation | Reference Data From Materials Project: {formula:Dy3S3N,spaceGroup:Pmnb,id:mp-556247} |
| RD_139301903313_000 | computation | Reference Data From Materials Project: {formula:NdB6,spaceGroup:Pm-3m,id:mp-1929} |
| RD_139341713419_000 | computation | Reference Data From Materials Project: {formula:Sm(IO3)3,spaceGroup:P2_1/c,id:mp-558007} |
| RD_139358011274_000 | computation | Reference Data From Materials Project: {formula:HF,spaceGroup:Cmc2_1,id:mp-632296} |
| RD_139381188735_000 | computation | Reference Data From Materials Project: {formula:UAl2,spaceGroup:Fd-3m,id:mp-472} |
| RD_139392449103_000 | computation | Reference Data From Materials Project: {formula:Sc5Pb3,spaceGroup:P6_3/mcm,id:mp-510209} |
| RD_139395349580_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:P3m1,id:mp-33335} |
| RD_139396782612_000 | computation | Reference Data From Materials Project: {formula:Na4Cd3Se5,spaceGroup:Pmnb,id:mp-28851} |
| RD_139401215690_000 | computation | Reference Data From Materials Project: {formula:K2Ta15O32,spaceGroup:R-3,id:mp-28530} |
| RD_139411697371_000 | computation | Reference Data From Materials Project: {formula:Ba(Ge3Pt)4,spaceGroup:Im3,id:mp-642304} |
| RD_139416446091_000 | computation | Reference Data From Materials Project: {formula:Pm3Sn,spaceGroup:Pm-3m,id:mp-867164} |
| RD_139427157325_000 | computation | Reference Data From Materials Project: {formula:Cu6Hg3(AsS3)4,spaceGroup:R3,id:mp-6287} |
| RD_139433572127_000 | computation | Reference Data From Materials Project: {formula:HfCuHg2,spaceGroup:F-43m,id:mp-30582} |
| RD_139465434984_000 | computation | Reference Data From Materials Project: {formula:K2PH3O5,spaceGroup:P2_1/c,id:mp-706521} |
| RD_139474306630_000 | computation | Reference Data From Materials Project: {formula:Y4Sb3,spaceGroup:I-43d,id:mp-568320} |
| RD_139485798478_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_139493096104_000 | computation | Reference Data From Materials Project: {formula:Mg(FeGe)6,spaceGroup:P6/mmm,id:mp-20673} |
| RD_139497957834_000 | computation | Reference Data From Materials Project: {formula:DyCo5,spaceGroup:P6/mmm,id:mp-2551} |
| RD_139502864814_000 | computation | Reference Data From Materials Project: {formula:K(MoO3)3,spaceGroup:C2/m,id:mp-19607} |
| RD_139503202883_000 | computation | Reference Data From Materials Project: {formula:Ta2Ni3Se8,spaceGroup:Pmcb,id:mp-541509} |
| RD_139528185427_000 | computation | Reference Data From Materials Project: {formula:LiNi2(PO4)2,spaceGroup:P2_1,id:mp-767051} |
| RD_139551395752_000 | computation | Reference Data From Materials Project: {formula:Fe21(MoC3)2,spaceGroup:Fm-3m,id:mp-641587} |
| RD_139570213666_000 | computation | Reference Data From Materials Project: {formula:RbMn4(PO4)3,spaceGroup:Pmnn,id:mp-565738} |
| RD_139603231071_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571569} |
| RD_139632499179_000 | computation | MnSi in AFLOW crystal prototype A4B7_tP44_116_ach2i_e3j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_139654779873_000 | computation | Reference Data From Materials Project: {formula:Cs3Mn3V4O16,spaceGroup:P-1,id:mp-648179} |
| RD_139679048083_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-766666} |
| RD_139681645684_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pncb,id:mp-558366} |
| RD_139687484012_000 | computation | Reference Data From Materials Project: {formula:SrZn2,spaceGroup:P6_3/mmc,id:mp-13365} |
| RD_139730342383_000 | computation | Reference Data From Materials Project: {formula:Cu11Sb4S13,spaceGroup:Cm,id:mp-676076} |
| RD_139737730264_000 | computation | Reference Data From Materials Project: {formula:K3Mo2Br9,spaceGroup:P6_3/m,id:mp-570000} |
| RD_139740332496_000 | computation | Reference Data From Materials Project: {formula:Li5SbS,spaceGroup:P2_12_12_1,id:mp-754496} |
| RD_139777549790_000 | computation | Reference Data From Materials Project: {formula:GeRh,spaceGroup:P2_13,id:mp-20866} |
| RD_139777945589_000 | computation | Reference Data From Materials Project: {formula:Rb4CdBr6,spaceGroup:R-3c,id:mp-28315} |
| RD_139779529765_000 | computation | Reference Data From Materials Project: {formula:Na2AsPCO7,spaceGroup:P2_1/m,id:mp-767546} |
| RD_139808344244_000 | computation | Reference Data From Materials Project: {formula:CaPbI6,spaceGroup:F2dd,id:mp-771814} |
| RD_139810216116_000 | computation | Reference Data From Materials Project: {formula:YbNdZn2,spaceGroup:Fm-3m,id:mp-865843} |
| RD_139851865721_000 | computation | Reference Data From Materials Project: {formula:K3Ta4F15,spaceGroup:Pmn2_1,id:mp-680327} |
| RD_139865566409_000 | computation | Reference Data From Materials Project: {formula:CaCdSi,spaceGroup:F-43m,id:mp-962078} |
| RD_139870481350_000 | computation | Reference Data From Materials Project: {formula:Cs2NaCoF6,spaceGroup:R-3m,id:mp-621730} |
| RD_139909030052_000 | computation | Reference Data From Materials Project: {formula:Rb2NbCl6,spaceGroup:Fm-3m,id:mp-571513} |
| RD_139919731395_000 | computation | Reference Data From Materials Project: {formula:Li10Zn4O9,spaceGroup:P4_2/nmc,id:mp-3297} |
| RD_139923117134_000 | computation | Reference Data From Materials Project: {formula:NpSi,spaceGroup:Pmcn,id:mp-20765} |
| RD_139944428161_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P2/m,id:mp-849934} |
| RD_139953764136_000 | computation | Reference Data From Materials Project: {formula:Rb2Cu(BrCl)2,spaceGroup:Cmce,id:mp-571638} |
| RD_139966552599_000 | computation | Reference Data From Materials Project: {formula:LuZn,spaceGroup:Pm-3m,id:mp-11496} |
| RD_139968195630_000 | computation | Reference Data From Materials Project: {formula:NdNiSb3,spaceGroup:Pcam,id:mp-571167} |
| RD_139971163076_000 | computation | Reference Data From Materials Project: {formula:Sb4H8C2S7N,spaceGroup:Cmce,id:mp-736261} |
| RD_139976344382_000 | computation | BeO in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_139990737743_000 | computation | Reference Data From Materials Project: {formula:Sb,spaceGroup:P6_3/mmc,id:mp-80} |
| RD_139993442892_000 | computation | Reference Data From Materials Project: {formula:K3Pr2(NO3)9,spaceGroup:P4_332,id:mp-649608} |
| RD_140024350445_000 | computation | Reference Data From Materials Project: {formula:Fe6OF11,spaceGroup:C2mm,id:mp-849235} |
| RD_140033011047_000 | computation | Reference Data From Materials Project: {formula:ScSnPd2,spaceGroup:Fm-3m,id:mp-4897} |
| RD_140064423737_000 | computation | FePd in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_140099620028_000 | computation | Reference Data From Materials Project: {formula:BaTiO3,spaceGroup:Cm2m,id:mp-644497} |
| RD_140130001997_000 | computation | Reference Data From Materials Project: {formula:Li5Ti2Co3O10,spaceGroup:P1,id:mp-764281} |
| RD_140131552869_000 | computation | Reference Data From Materials Project: {formula:CaZnAsHO5,spaceGroup:P2_12_12_1,id:mp-24018} |
| RD_140134386898_000 | computation | Reference Data From Materials Project: {formula:TaC,spaceGroup:Fm-3m,id:mp-1086} |
| RD_140154140970_000 | computation | Reference Data From Materials Project: {formula:Eu4As3,spaceGroup:I-43d,id:mp-20995} |
| RD_140161222384_000 | computation | Reference Data From Materials Project: {formula:Ca11N8,spaceGroup:P4_2/mnm,id:mp-680640} |
| RD_140166744890_000 | computation | Reference Data From Materials Project: {formula:InH36C12S6(IO2)3,spaceGroup:R-3,id:mp-24281} |
| RD_140191431005_000 | computation | Reference Data From Materials Project: {formula:Cr,spaceGroup:Im-3m,id:mp-90} |
| RD_140195486313_000 | computation | P in AFLOW crystal prototype A_cP1_221_a (alpha-Po). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_140199777848_000 | computation | Reference Data From Materials Project: {formula:NaMnO2,spaceGroup:P6_3/mmc,id:mp-971647} |
| RD_140212011275_000 | computation | Reference Data From Materials Project: {formula:FeCuPt2,spaceGroup:P4/mmm,id:mp-3702} |
| RD_140213249621_000 | computation | Reference Data From Materials Project: {formula:Ce13O24,spaceGroup:P1,id:mp-684627} |
| RD_140218895379_000 | computation | Reference Data From Materials Project: {formula:InSnBr3,spaceGroup:P1,id:mp-685272} |
| RD_140222549408_000 | computation | Reference Data From Materials Project: {formula:CsAs2Se3,spaceGroup:Pmcn,id:mp-645172} |
| RD_140252442175_000 | computation | Reference Data From Materials Project: {formula:YCd2,spaceGroup:P6/mmm,id:mp-1331} |
| RD_140254240122_000 | computation | Reference Data From Materials Project: {formula:TlNO2,spaceGroup:P3_121,id:mp-4453} |
| RD_140255442525_000 | computation | ClRb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_140257829957_000 | computation | Reference Data From Materials Project: {formula:Ag2PdCl4,spaceGroup:Cmce,id:mp-28557} |
| RD_140258992881_000 | computation | Reference Data From Materials Project: {formula:KIn(MoO4)2,spaceGroup:Pmcn,id:mp-650228} |
| RD_140273835894_000 | computation | Reference Data From Materials Project: {formula:GdH6C4NO9,spaceGroup:P2/c,id:mp-559223} |
| RD_140289425659_000 | computation | Reference Data From Materials Project: {formula:BaSrI4,spaceGroup:Pna2_1,id:mp-752514} |
| RD_140297279907_000 | computation | Reference Data From Materials Project: {formula:HoCu5,spaceGroup:P6/mmm,id:mp-30585} |
| RD_140297891772_000 | computation | Reference Data From Materials Project: {formula:Na6V2O7,spaceGroup:Pc,id:mp-780893} |
| RD_140310411117_000 | computation | Reference Data From Materials Project: {formula:CaCdGe,spaceGroup:P-62m,id:mp-16258} |
| RD_140317076873_000 | computation | Reference Data From Materials Project: {formula:Na4CO4,spaceGroup:I-42m,id:mp-546707} |
| RD_140371355978_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si9ClO24,spaceGroup:P1,id:mp-676431} |
| RD_140390082781_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4(BO3)4,spaceGroup:P1,id:mp-764539} |
| RD_140391386948_000 | computation | Ca in AFLOW crystal prototype A_tI2_139_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_140393864298_000 | computation | Reference Data From Materials Project: {formula:Mn(ReO4)2,spaceGroup:P-3m1,id:mp-31907} |
| RD_140400568937_000 | computation | Reference Data From Materials Project: {formula:LaOs2Rh,spaceGroup:Fm-3m,id:mp-631522} |
| RD_140415625304_000 | computation | Reference Data From Materials Project: {formula:YbBrO,spaceGroup:P4/nmm,id:mp-601693} |
| RD_140422108287_000 | computation | Reference Data From Materials Project: {formula:Ca5P3ClO12,spaceGroup:P6_3,id:mp-39460} |
| RD_140424444667_000 | computation | Reference Data From Materials Project: {formula:CaGe2O5,spaceGroup:Pmcb,id:mp-4279} |
| RD_140451202548_000 | computation | Reference Data From Materials Project: {formula:InFeO3,spaceGroup:P6_3/mmc,id:mp-24934} |
| RD_140481294892_000 | computation | Reference Data From Materials Project: {formula:Mn6Si7Ni16,spaceGroup:Fm-3m,id:mp-22290} |
| RD_140490881541_000 | computation | Reference Data From Materials Project: {formula:Ce3(Si3Pd10)2,spaceGroup:P-1,id:mp-673662} |
| RD_140492310443_000 | computation | Reference Data From Materials Project: {formula:Ba5Mg18Si13,spaceGroup:P-62m,id:mp-5080} |
| RD_140516367883_000 | computation | Reference Data From Materials Project: {formula:Ca2Zn2CuP3,spaceGroup:P6_3/mmc,id:mp-571306} |
| RD_140528617957_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_004815730734_000 and ClusterEnergyAndForces_4atom_Si__TE_004815730734_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_140530534978_000 | computation | Reference Data From Materials Project: {formula:Y3AlC,spaceGroup:Pm-3m,id:mp-4448} |
| RD_140540613087_000 | computation | Reference Data From Materials Project: {formula:Li4V3P4O15,spaceGroup:Pn2_1a,id:mp-774009} |
| RD_140566448513_000 | computation | AuCu in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_140574331240_000 | computation | Reference Data From Materials Project: {formula:TaAsO4,spaceGroup:Pnna,id:mp-770359} |
| RD_140580898219_000 | computation | Reference Data From Materials Project: {formula:Li2Mn5(Si2O5)6,spaceGroup:P-62c,id:mp-853136} |
| RD_140587266771_000 | computation | Te in AFLOW crystal prototype A_hP3_152_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_140600775566_000 | computation | Reference Data From Materials Project: {formula:Na2ZrSi4O11,spaceGroup:C2/c,id:mp-6824} |
| RD_140617075927_000 | computation | Reference Data From Materials Project: {formula:Fe2(CO)9,spaceGroup:P6_3/m,id:mp-643081} |
| RD_140621440199_000 | computation | Reference Data From Materials Project: {formula:SiPb4(ClO)4,spaceGroup:P2_1/c,id:mp-561110} |
| RD_140624587476_000 | computation | Reference Data From Materials Project: {formula:NiTe,spaceGroup:P6_3/mmc,id:mp-203} |
| RD_140635599395_000 | computation | Reference Data From Materials Project: {formula:K2NaGaP2,spaceGroup:Imcb,id:mp-9666} |
| RD_140639822155_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P1,id:mp-761549} |
| RD_140662856856_000 | computation | Reference Data From Materials Project: {formula:Fe4O3F5,spaceGroup:P2_1,id:mp-780491} |
| RD_140666933786_000 | computation | Reference Data From Materials Project: {formula:LiCrBO3,spaceGroup:P-1,id:mp-770242} |
| RD_140679754917_000 | computation | Reference Data From Materials Project: {formula:Ce3Bi4Pd3,spaceGroup:I-43d,id:mp-582142} |
| RD_140695665284_000 | computation | Reference Data From Materials Project: {formula:KInSnSe4,spaceGroup:P2_1/c,id:mp-568379} |
| RD_140704689643_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:Cm,id:mp-763225} |
| RD_140709966305_000 | computation | Reference Data From Materials Project: {formula:Ce3AlN,spaceGroup:Pm-3m,id:mp-10881} |
| RD_140718672664_000 | computation | Reference Data From Materials Project: {formula:Ba2TiOF6,spaceGroup:Cc,id:mp-561256} |
| RD_140733699292_000 | computation | Reference Data From Materials Project: {formula:Mg7TiH16,spaceGroup:Fm-3m,id:mp-644281} |
| RD_140736096465_000 | computation | Reference Data From Materials Project: {formula:Ca2Ti6N2O11,spaceGroup:P1,id:mp-756444} |
| RD_140749191468_000 | computation | Reference Data From Materials Project: {formula:Li3V5O12,spaceGroup:P2_1/c,id:mp-777032} |
| RD_140754752149_000 | computation | Reference Data From Materials Project: {formula:C2SClO4F3,spaceGroup:P2_1/c,id:mp-555625} |
| RD_140783592074_000 | computation | Reference Data From Materials Project: {formula:Yb8Ba5Zn4O21,spaceGroup:I4/m,id:mp-18204} |
| RD_140785662462_000 | computation | Reference Data From Materials Project: {formula:Eu6Mg7H26,spaceGroup:C2/m,id:mp-697962} |
| RD_140785843708_000 | computation | Reference Data From Materials Project: {formula:U(NiGe)2,spaceGroup:I4/mmm,id:mp-5591} |
| RD_140789325779_000 | computation | Reference Data From Materials Project: {formula:ZrFeCl6,spaceGroup:P-31c,id:mp-28208} |
| RD_140793682725_000 | computation | Reference Data From Materials Project: {formula:ZnHgC4(SN)4,spaceGroup:I-4,id:mp-541863} |
| RD_140795178085_000 | computation | Reference Data From Materials Project: {formula:ErGe,spaceGroup:Cmcm,id:mp-2264} |
| RD_140807469564_000 | computation | Reference Data From Materials Project: {formula:Pr6Fe13Au,spaceGroup:I4/mcm,id:mp-4585} |
| RD_140818462471_000 | computation | Reference Data From Materials Project: {formula:LiMgP,spaceGroup:F-43m,id:mp-961683} |
| RD_140834525241_000 | computation | Reference Data From Materials Project: {formula:CsEr2Cu3S5,spaceGroup:Cmcm,id:mp-18540} |
| RD_140853584538_000 | computation | Reference Data From Materials Project: {formula:Al23V4,spaceGroup:P6_3/mmc,id:mp-30335} |
| RD_140856350882_000 | computation | Reference Data From Materials Project: {formula:MnHO2,spaceGroup:P2_1/c,id:mp-31929} |
| RD_140874038963_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P1,id:mp-767958} |
| RD_140896725146_000 | computation | Reference Data From Materials Project: {formula:Li5Cr2Fe3(PO4)6,spaceGroup:P1,id:mp-762157} |
| RD_140904564744_000 | computation | Reference Data From Materials Project: {formula:YbTiO3,spaceGroup:Pm-3m,id:mp-865218} |
| RD_140911869976_000 | computation | Reference Data From Materials Project: {formula:Li5Mn7O15,spaceGroup:Cm,id:mp-775388} |
| RD_140938109800_000 | computation | Reference Data From Materials Project: {formula:Sm(PRu)2,spaceGroup:I4/mmm,id:mp-12059} |
| RD_140952597858_000 | computation | Reference Data From Materials Project: {formula:Tb3NbO7,spaceGroup:C222_1,id:mp-754415} |
| RD_140993317094_000 | computation | Reference Data From Materials Project: {formula:AgB10H26C6N,spaceGroup:P2_1/c,id:mp-738633} |
| RD_141013635765_000 | computation | Reference Data From Materials Project: {formula:LaMg2Ni9,spaceGroup:R-3m,id:mp-5134} |
| RD_141033314338_000 | computation | Reference Data From Materials Project: {formula:Lu2Sn2O7,spaceGroup:Fd-3m,id:mp-15170} |
| RD_141053273061_000 | computation | Reference Data From Materials Project: {formula:Rb6In2Co2Si9O26,spaceGroup:Cc2e,id:mp-705177} |
| RD_141056599761_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-774177} |
| RD_141060975252_000 | computation | Reference Data From Materials Project: {formula:UPb3,spaceGroup:Pm-3m,id:mp-19762} |
| RD_141084531844_000 | computation | Reference Data From Materials Project: {formula:CoO2,spaceGroup:R-3m,id:mp-782689} |
| RD_141092745360_000 | computation | Reference Data From Materials Project: {formula:ZrCdCu2,spaceGroup:Fm-3m,id:mp-11293} |
| RD_141131019521_000 | computation | Reference Data From Materials Project: {formula:Na2LiN,spaceGroup:P6/mmm,id:mp-7149} |
| RD_141132712051_000 | computation | Reference Data From Materials Project: {formula:LiMgSbPd,spaceGroup:F-43m,id:mp-10179} |
| RD_141149828136_000 | computation | Reference Data From Materials Project: {formula:SmMgF4,spaceGroup:Ccmm,id:mp-9540} |
| RD_141157810909_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P4_2/n,id:mp-763019} |
| RD_141158947916_000 | computation | Reference Data From Materials Project: {formula:LiCo2(PO4)2,spaceGroup:Pc,id:mp-767153} |
| RD_141189018992_000 | computation | Reference Data From Materials Project: {formula:Ca4Mg3H14,spaceGroup:P-62m,id:mp-643070} |
| RD_141194236760_000 | computation | Reference Data From Materials Project: {formula:LaI2,spaceGroup:I4/mmm,id:mp-23194} |
| RD_141202685981_000 | computation | Reference Data From Materials Project: {formula:KCSN,spaceGroup:Pcam,id:mp-6511} |
| RD_141205116009_000 | computation | AlO in AFLOW crystal prototype A2B3_oP20_60_d_cd (Rh2S3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_141225491955_000 | computation | Reference Data From Materials Project: {formula:CoCuH18N6Cl5,spaceGroup:Fd-3c,id:mp-23857} |
| RD_141226466937_000 | computation | Reference Data From Materials Project: {formula:Ti2ReRh,spaceGroup:Fm-3m,id:mp-865948} |
| RD_141228015557_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)3,spaceGroup:R3,id:mp-763706} |
| RD_141235229546_000 | computation | Reference Data From Materials Project: {formula:LiTm2Ru,spaceGroup:Fm-3m,id:mp-862614} |
| RD_141247804663_000 | computation | Reference Data From Materials Project: {formula:Tl2B4O7,spaceGroup:P-1,id:mp-16457} |
| RD_141258315324_000 | computation | Reference Data From Materials Project: {formula:Ge2S3Br2,spaceGroup:P-1,id:mp-540792} |
| RD_141263405050_000 | computation | Reference Data From Materials Project: {formula:HgBr2,spaceGroup:Ccm2_1,id:mp-23292} |
| RD_141284615783_000 | computation | ClCs in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_141329988139_000 | computation | Reference Data From Materials Project: {formula:Rb2TeH6SO10,spaceGroup:P2_1/c,id:mp-559096} |
| RD_141345263790_000 | computation | Reference Data From Materials Project: {formula:SrAsPt,spaceGroup:P6_3/mmc,id:mp-8456} |
| RD_141362944388_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:Pbca,id:mp-849367} |
| RD_141396131471_000 | computation | Reference Data From Materials Project: {formula:Y2GeO5,spaceGroup:P2_1/c,id:mp-768873} |
| RD_141430866112_000 | computation | AuPd in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_141449600258_000 | computation | Reference Data From Materials Project: {formula:AgPt3,spaceGroup:Pm-3m,id:mp-30353} |
| RD_141455257627_000 | computation | Reference Data From Materials Project: {formula:TbAlNi,spaceGroup:P-62m,id:mp-11538} |
| RD_141460504016_000 | computation | Reference Data From Materials Project: {formula:Sm3InN,spaceGroup:Pm-3m,id:mp-19716} |
| RD_141462307371_000 | computation | Reference Data From Materials Project: {formula:AcSi3,spaceGroup:P6_3/mmc,id:mp-866222} |
| RD_141466164457_000 | computation | Reference Data From Materials Project: {formula:SrCuSeF,spaceGroup:P4/nmm,id:mp-21228} |
| RD_141504160722_000 | computation | Reference Data From Materials Project: {formula:Li2BiO3,spaceGroup:Cmmm,id:mp-753162} |
| RD_141505769824_000 | computation | Reference Data From Materials Project: {formula:EuLi2SiO4,spaceGroup:P3_121,id:mp-14629} |
| RD_141507496572_000 | computation | Reference Data From Materials Project: {formula:Li8(CoO2)5,spaceGroup:P-1,id:mp-763684} |
| RD_141555455026_000 | computation | Reference Data From Materials Project: {formula:ErCo3B2,spaceGroup:P6/mmm,id:mp-5353} |
| RD_141585976763_000 | computation | Reference Data From Materials Project: {formula:CrO,spaceGroup:Fm-3m,id:mp-19091} |
| RD_141607150986_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P31c,id:mp-761744} |
| RD_141617930266_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2SnO6,spaceGroup:Cmce,id:mp-771933} |
| RD_141645126541_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Nb3(TeO8)2,spaceGroup:Cm,id:mp-778817} |
| RD_141662671943_000 | computation | Reference Data From Materials Project: {formula:Mg2In,spaceGroup:P-62m,id:mp-31326} |
| RD_141663477910_000 | computation | Reference Data From Materials Project: {formula:CeAgP2,spaceGroup:C2/c,id:mp-675111} |
| RD_141674710386_000 | computation | Reference Data From Materials Project: {formula:RbGeIO6,spaceGroup:P312,id:mp-549697} |
| RD_141680228027_000 | computation | Reference Data From Materials Project: {formula:Li2ZrF6,spaceGroup:P-31m,id:mp-4002} |
| RD_141692720388_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Ni3(PO4)6,spaceGroup:P1,id:mp-778341} |
| RD_141698784298_000 | computation | Reference Data From Materials Project: {formula:TaGaFe2,spaceGroup:Fm-3m,id:mp-867507} |
| RD_141702689982_000 | computation | Reference Data From Materials Project: {formula:BaVS3,spaceGroup:P6_3/mmc,id:mp-4227} |
| RD_141712932723_000 | computation | Reference Data From Materials Project: {formula:Fe6O7F5,spaceGroup:C2mm,id:mp-778642} |
| RD_141722835729_000 | computation | Reference Data From Materials Project: {formula:Sr5P3O12F,spaceGroup:P6_3/m,id:mp-6669} |
| RD_141730455119_000 | computation | Reference Data From Materials Project: {formula:CaSn2S5,spaceGroup:P2_1/c,id:mp-866506} |
| RD_141731954318_000 | computation | Reference Data From Materials Project: {formula:V6PbO11,spaceGroup:P6_3/mmc,id:mp-25790} |
| RD_141743254737_000 | computation | Reference Data From Materials Project: {formula:K2IrF6,spaceGroup:P-3m1,id:mp-11174} |
| RD_141751850610_000 | computation | Reference Data From Materials Project: {formula:CsNaSe,spaceGroup:P4/nmm,id:mp-8658} |
| RD_141769135844_000 | computation | W in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_141770044227_000 | computation | Reference Data From Materials Project: {formula:Pu2O3,spaceGroup:Ia3,id:mp-637224} |
| RD_141770116599_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(SiO3)2,spaceGroup:P2_1,id:mp-763619} |
| RD_141784580047_000 | computation | Reference Data From Materials Project: {formula:U4Re7Si6,spaceGroup:Im-3m,id:mp-504442} |
| RD_141789991443_000 | computation | Reference Data From Materials Project: {formula:Sn6P7O24,spaceGroup:P2_1/m,id:mp-684053} |
| RD_141812618732_000 | computation | Reference Data From Materials Project: {formula:ScInIr2,spaceGroup:Fm-3m,id:mp-867187} |
| RD_141827589160_000 | computation | Reference Data From Materials Project: {formula:CeAgGe,spaceGroup:P6_3mc,id:mp-11215} |
| RD_141834661745_000 | computation | Reference Data From Materials Project: {formula:Tl2TeO3,spaceGroup:Pncb,id:mp-543028} |
| RD_141850145402_000 | computation | Reference Data From Materials Project: {formula:RbP(HO2)2,spaceGroup:P2_1/c,id:mp-703528} |
| RD_141850715113_000 | computation | Reference Data From Materials Project: {formula:MgO,spaceGroup:P3m1,id:mp-775808} |
| RD_141898926513_000 | computation | PtV in AFLOW crystal prototype A2B_oI6_71_e_a (MoPt2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_141901042881_000 | computation | Reference Data From Materials Project: {formula:LiVFeO4,spaceGroup:Imma,id:mp-775175} |
| RD_141925190483_000 | computation | Reference Data From Materials Project: {formula:Tm2SeO2,spaceGroup:I4/mmm,id:mp-754475} |
| RD_141945284084_000 | computation | Reference Data From Materials Project: {formula:SrNbFeO6,spaceGroup:I-4,id:mp-39995} |
| RD_141964417250_000 | computation | Reference Data From Materials Project: {formula:TbScGe,spaceGroup:I4/mmm,id:mp-4395} |
| RD_141965510570_000 | computation | Reference Data From Materials Project: {formula:Ti3CuS6,spaceGroup:P3m1,id:mp-686094} |
| RD_141979526718_000 | computation | Reference Data From Materials Project: {formula:Cu(PO3)2,spaceGroup:C2/c,id:mp-25976} |
| RD_142001831898_000 | computation | Reference Data From Materials Project: {formula:TaNiTe5,spaceGroup:Cmcm,id:mp-8998} |
| RD_142005552026_000 | computation | Reference Data From Materials Project: {formula:LiCa4(BN2)3,spaceGroup:Im-3m,id:mp-6799} |
| RD_142008205062_000 | computation | Reference Data From Materials Project: {formula:LiMn4(PO4)3,spaceGroup:P6_3,id:mp-850993} |
| RD_142008468564_000 | computation | Reference Data From Materials Project: {formula:Cs2Sn(GeO3)3,spaceGroup:P6_3/m,id:mp-540707} |
| RD_142027944034_000 | computation | Reference Data From Materials Project: {formula:Al2RuRh,spaceGroup:Fm-3m,id:mp-867326} |
| RD_142035900295_000 | computation | Reference Data From Materials Project: {formula:MgCl2,spaceGroup:C2cm,id:mp-569626} |
| RD_142037432814_000 | computation | Reference Data From Materials Project: {formula:Ho2Mn3Si5,spaceGroup:P4/mnc,id:mp-505335} |
| RD_142037997484_000 | computation | Reference Data From Materials Project: {formula:Cs6K3AlSb4,spaceGroup:P6_3/mmc,id:mp-17120} |
| RD_142056273966_000 | computation | CaCd 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_142056824391_000 | computation | Reference Data From Materials Project: {formula:Ca(HO)2,spaceGroup:P-3m1,id:mp-23879} |
| RD_142058703919_000 | computation | Reference Data From Materials Project: {formula:YMgCu,spaceGroup:F-43m,id:mp-631382} |
| RD_142062666439_000 | computation | Reference Data From Materials Project: {formula:Li4Ga3Si3BrO12,spaceGroup:P-43n,id:mp-556649} |
| RD_142077942201_000 | computation | Reference Data From Materials Project: {formula:Al17(Re2Si)2,spaceGroup:Pm3,id:mp-16569} |
| RD_142078906496_000 | computation | Reference Data From Materials Project: {formula:Cu3H2(OF2)2,spaceGroup:P2_1/c,id:mp-643793} |
| RD_142081806594_000 | computation | HW in AFLOW crystal prototype A5B_oP12_51_eij_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_142105131222_000 | computation | Reference Data From Materials Project: {formula:Yb2Ga10Ru3,spaceGroup:P4/mbm,id:mp-644533} |
| RD_142130102742_000 | computation | Reference Data From Materials Project: {formula:CuAgO2,spaceGroup:P-1,id:mp-675402} |
| RD_142138084738_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_142153162292_000 | computation | Reference Data From Materials Project: {formula:Zn49Pt29,spaceGroup:C2mm,id:mp-569514} |
| RD_142154216105_000 | computation | Reference Data From Materials Project: {formula:Eu2B5BrO9,spaceGroup:P2nn,id:mp-558834} |
| RD_142174829663_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe(BO3)4,spaceGroup:P-1,id:mp-775239} |
| RD_142211699942_000 | computation | Reference Data From Materials Project: {formula:Li4(NiO2)5,spaceGroup:P-1,id:mp-763578} |
| RD_142221892506_000 | computation | NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_142221985793_000 | computation | AlNi in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_142232068674_000 | computation | Reference Data From Materials Project: {formula:Li2VP3O10,spaceGroup:P2_1/c,id:mp-762188} |
| RD_142241938403_000 | computation | Reference Data From Materials Project: {formula:Sc2CdTc,spaceGroup:Fm-3m,id:mp-862710} |
| RD_142244273858_000 | computation | Reference Data From Materials Project: {formula:VH10SO10,spaceGroup:Pmn2_1,id:mp-743989} |
| RD_142246569789_000 | computation | Reference Data From Materials Project: {formula:Yb2TeO6,spaceGroup:P321,id:mp-8504} |
| RD_142254528993_000 | computation | Reference Data From Materials Project: {formula:LiSm2Os,spaceGroup:Fm-3m,id:mp-866150} |
| RD_142255920231_000 | computation | Reference Data From Materials Project: {formula:SrPt5,spaceGroup:P6/mmm,id:mp-570832} |
| RD_142263578474_000 | computation | Reference Data From Materials Project: {formula:K5LiGe2O7,spaceGroup:P2_1/c,id:mp-557473} |
| RD_142278619556_000 | computation | Reference Data From Materials Project: {formula:Li8Mn5O10,spaceGroup:P1,id:mp-764701} |
| RD_142281539359_000 | computation | Reference Data From Materials Project: {formula:Eu2Ir2O7,spaceGroup:Fd-3m,id:mp-641683} |
| RD_142291755831_000 | computation | Reference Data From Materials Project: {formula:Cs2MgCl4,spaceGroup:Pmnb,id:mp-568909} |
| RD_142296982529_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 7 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_7atom_Si__TE_557239341342_000 and ClusterEnergyAndForces_7atom_Si__TE_557239341342_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_142307229576_000 | computation | Reference Data From Materials Project: {formula:Sr2Co2O5,spaceGroup:I2cm,id:mp-549498} |
| RD_142310230462_000 | computation | Reference Data From Materials Project: {formula:CePPd,spaceGroup:P6_3/mmc,id:mp-7003} |
| RD_142310716028_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-557062} |
| RD_142311999410_000 | computation | Reference Data From Materials Project: {formula:NiAsO4,spaceGroup:Pnma,id:mp-635257} |
| RD_142318599702_000 | computation | Reference Data From Materials Project: {formula:Li10Si(PSe6)2,spaceGroup:P4_2mc,id:mp-706277} |
| RD_142325149375_000 | computation | Reference Data From Materials Project: {formula:Li13Mn8O24,spaceGroup:P-1,id:mp-762416} |
| RD_142333393982_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_254179879675_000 and ClusterEnergyAndForces_4atom_Si__TE_254179879675_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_142335158460_000 | computation | Reference Data From Materials Project: {formula:FeCu5S4,spaceGroup:Pm,id:mp-675830} |
| RD_142352589618_000 | computation | Reference Data From Materials Project: {formula:LiTlPd2,spaceGroup:I4/mmm,id:mp-12716} |
| RD_142367313293_000 | computation | Reference Data From Materials Project: {formula:CaAlBO4,spaceGroup:Ccc2,id:mp-559759} |
| RD_142367910741_000 | computation | Reference Data From Materials Project: {formula:NdSn2P10Cl37O12,spaceGroup:P-1,id:mp-560060} |
| RD_142382317440_000 | computation | Reference Data From Materials Project: {formula:MgO,spaceGroup:Fm-3m,id:mp-1265} |
| RD_142388559483_000 | computation | Reference Data From Materials Project: {formula:Ba2Ga2O5,spaceGroup:P4/mmm,id:mp-862682} |
| RD_142389033349_000 | computation | Reference Data From Materials Project: {formula:RbH3(CO2)2,spaceGroup:Pcab,id:mp-23688} |
| RD_142393522104_000 | computation | Reference Data From Materials Project: {formula:H8AuC2S2N4ClO4,spaceGroup:Pcca,id:mp-721059} |
| RD_142434989454_000 | computation | Reference Data From Materials Project: {formula:CaMgGe,spaceGroup:Pmnb,id:mp-15641} |
| RD_142475194149_000 | computation | Reference Data From Materials Project: {formula:Te(HO2)2,spaceGroup:P2_1/c,id:mp-625513} |
| RD_142482569071_000 | computation | Reference Data From Materials Project: {formula:Ho3SiCuS7,spaceGroup:P6_3,id:mp-17486} |
| RD_142488634594_000 | computation | Reference Data From Materials Project: {formula:Cu3As,spaceGroup:P-3c1,id:mp-8066} |
| RD_142492157925_000 | computation | Reference Data From Materials Project: {formula:Li3Cr4(PO4)6,spaceGroup:I2_12_12_1,id:mp-767585} |
| RD_142502327258_000 | computation | Reference Data From Materials Project: {formula:K6MnTe4,spaceGroup:P6_3mc,id:mp-18246} |
| RD_142505183555_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_142529099404_000 | computation | Reference Data From Materials Project: {formula:Li2AlFeO4,spaceGroup:Pmnb,id:mp-770629} |
| RD_142536368711_000 | computation | Reference Data From Materials Project: {formula:GdFeO3,spaceGroup:Pbnm,id:mp-600862} |
| RD_142570429199_000 | computation | Reference Data From Materials Project: {formula:SrCuAs2O7,spaceGroup:P2_1/c,id:mp-560187} |
| RD_142581285423_000 | computation | Reference Data From Materials Project: {formula:Be3Al2(SiO3)6,spaceGroup:P6/mcc,id:mp-6030} |
| RD_142582880745_000 | computation | Reference Data From Materials Project: {formula:DyMgRh2,spaceGroup:Fm-3m,id:mp-867831} |
| RD_142601908562_000 | computation | Reference Data From Materials Project: {formula:Zr4MnO9,spaceGroup:P1,id:mp-763464} |
| RD_142611994674_000 | computation | Reference Data From Materials Project: {formula:TbTl,spaceGroup:Pm-3m,id:mp-30878} |
| RD_142643359190_000 | computation | Reference Data From Materials Project: {formula:KRb2GaF6,spaceGroup:Fm-3m,id:mp-13190} |
| RD_142653460024_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(PO4)3,spaceGroup:P2/c,id:mp-504385} |
| RD_142659474853_000 | computation | Reference Data From Materials Project: {formula:Sr3(SnIr)4,spaceGroup:I-43m,id:mp-22418} |
| RD_142664967319_000 | computation | Reference Data From Materials Project: {formula:LiAl3,spaceGroup:Pm-3m,id:mp-10890} |
| RD_142676857993_000 | computation | Reference Data From Materials Project: {formula:DyAgGe,spaceGroup:P-62m,id:mp-567574} |
| RD_142694148912_000 | computation | Reference Data From Materials Project: {formula:AlH12(NO5)3,spaceGroup:Ia3,id:mp-699485} |
| RD_142725516836_000 | computation | Reference Data From Materials Project: {formula:Li3NbP3O11,spaceGroup:P-1,id:mp-757765} |
| RD_142740726826_000 | computation | Reference Data From Materials Project: {formula:Pb7(BrF6)2,spaceGroup:P-6,id:mp-29927} |
| RD_142744720381_000 | computation | Reference Data From Materials Project: {formula:Mn2As2O7,spaceGroup:C2/m,id:mp-19290} |
| RD_142755091711_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ccmm,id:mp-560809} |
| RD_142785210253_000 | computation | Reference Data From Materials Project: {formula:KCoO2,spaceGroup:P4/nmm,id:mp-24842} |
| RD_142820506615_000 | computation | Reference Data From Materials Project: {formula:LiFePCO7,spaceGroup:P1,id:mp-770131} |
| RD_142825121229_000 | computation | BHf in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_142835552646_000 | computation | Reference Data From Materials Project: {formula:KAgCO3,spaceGroup:Ibca,id:mp-541966} |
| RD_142876237655_000 | computation | Reference Data From Materials Project: {formula:Li2V4O3F8,spaceGroup:P-1,id:mp-766905} |
| RD_142883670462_000 | computation | Reference Data From Materials Project: {formula:Ca3SiO5,spaceGroup:R3m,id:mp-27917} |
| RD_142892083145_000 | computation | Reference Data From Materials Project: {formula:Ba2VP2O11,spaceGroup:P2_1,id:mp-863298} |
| RD_142901454608_000 | computation | Reference Data From Materials Project: {formula:FeB2C6(O3F4)2,spaceGroup:I4/m,id:mp-567042} |
| RD_142932007657_000 | computation | Reference Data From Materials Project: {formula:V2GaSn2,spaceGroup:Ccme,id:mp-640159} |
| RD_142945299446_000 | computation | Reference Data From Materials Project: {formula:Zn(GaNi)3,spaceGroup:Ia-3d,id:mp-570845} |
| RD_142957509854_000 | computation | Reference Data From Materials Project: {formula:KHo(CO3)2,spaceGroup:C2/c,id:mp-9804} |
| RD_142957963821_000 | computation | Reference Data From Materials Project: {formula:LiV2O5,spaceGroup:Pmnm,id:mp-18934} |
| RD_142967800873_000 | computation | Reference Data From Materials Project: {formula:InCu(MoO4)2,spaceGroup:C2/c,id:mp-618075} |
| RD_142983088612_000 | computation | Reference Data From Materials Project: {formula:NdMnO3,spaceGroup:Pbnm,id:mp-34980} |
| RD_142993963655_000 | computation | Reference Data From Materials Project: {formula:Li2MgPb,spaceGroup:Fm-3m,id:mp-30758} |
| RD_143004569069_000 | computation | Reference Data From Materials Project: {formula:PuSb,spaceGroup:Pm-3m,id:mp-21263} |
| RD_143024256189_000 | computation | Reference Data From Materials Project: {formula:LiAc2Si,spaceGroup:Fm-3m,id:mp-861876} |
| RD_143025477531_000 | computation | Reference Data From Materials Project: {formula:CdCl2,spaceGroup:R-3m,id:mp-22881} |
| RD_143028009294_000 | computation | Reference Data From Materials Project: {formula:Te3I(OF5)3,spaceGroup:P2_1/c,id:mp-554957} |
| RD_143035890135_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_376957601111_000 and ClusterEnergyAndForces_6atom_Si__TE_376957601111_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_143050746715_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(CO3)2,spaceGroup:F2dd,id:mp-766986} |
| RD_143063356923_000 | computation | Reference Data From Materials Project: {formula:SmIO,spaceGroup:R-3m,id:mp-754960} |
| RD_143067301406_000 | computation | Reference Data From Materials Project: {formula:Tb3SnC,spaceGroup:Pm-3m,id:mp-20750} |
| RD_143081850056_000 | computation | Reference Data From Materials Project: {formula:Li2NdTl,spaceGroup:Fm-3m,id:mp-866179} |
| RD_143097348182_000 | computation | Reference Data From Materials Project: {formula:TmSbPd2,spaceGroup:Fm-3m,id:mp-866205} |
| RD_143101859216_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2O7,spaceGroup:P-1,id:mp-772318} |
| RD_143112461518_000 | computation | Reference Data From Materials Project: {formula:SrVO3,spaceGroup:Pm-3m,id:mp-18717} |
| RD_143114255835_000 | computation | Reference Data From Materials Project: {formula:Mn2NiO6,spaceGroup:Ccme,id:mp-25569} |
| RD_143120977014_000 | computation | Reference Data From Materials Project: {formula:Mn11Fe(PO4)12,spaceGroup:Pm,id:mp-850500} |
| RD_143125046619_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)4,spaceGroup:C2/c,id:mp-769533} |
| RD_143134805774_000 | computation | Reference Data From Materials Project: {formula:RbB5(H2O3)4,spaceGroup:Cc2e,id:mp-721194} |
| RD_143139553819_000 | computation | Reference Data From Materials Project: {formula:CoPO4,spaceGroup:Pna2_1,id:mp-767355} |
| RD_143145349590_000 | computation | Reference Data From Materials Project: {formula:SrAlGe,spaceGroup:P-6m2,id:mp-13311} |
| RD_143147118254_000 | computation | Reference Data From Materials Project: {formula:Mg(GaO2)2,spaceGroup:Cm,id:mp-35712} |
| RD_143191840294_000 | computation | Reference Data From Materials Project: {formula:Li2Co3NiO8,spaceGroup:P4_332,id:mp-762296} |
| RD_143199721912_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3(PO4)3,spaceGroup:C2,id:mp-773357} |
| RD_143201532830_000 | computation | Reference Data From Materials Project: {formula:Fe5(OF4)2,spaceGroup:P1,id:mp-774995} |
| RD_143208430831_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-773329} |
| RD_143215238511_000 | computation | Reference Data From Materials Project: {formula:Nb3Ni(PO4)6,spaceGroup:R3,id:mp-775225} |
| RD_143218467263_000 | computation | Reference Data From Materials Project: {formula:BaZnGe,spaceGroup:P6_3/mmc,id:mp-11818} |
| RD_143249933997_000 | computation | Reference Data From Materials Project: {formula:Cu2SeO4,spaceGroup:P2_13,id:mp-578931} |
| RD_143255648863_000 | computation | Reference Data From Materials Project: {formula:Sr2YTaO6,spaceGroup:P2_1/c,id:mp-12355} |
| RD_143261869092_000 | computation | Reference Data From Materials Project: {formula:TmNi2,spaceGroup:Fd-3m,id:mp-1576} |
| RD_143262017875_000 | computation | MoS in AFLOW crystal prototype AB2_hP6_194_c_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_143277489976_000 | computation | Reference Data From Materials Project: {formula:TaSCl7O,spaceGroup:Pcmn,id:mp-560884} |
| RD_143282307411_000 | computation | Reference Data From Materials Project: {formula:Li3V5O12,spaceGroup:C2,id:mp-777675} |
| RD_143302036134_000 | computation | Reference Data From Materials Project: {formula:CuAgS,spaceGroup:Pmcn,id:mp-5014} |
| RD_143311025746_000 | computation | Reference Data From Materials Project: {formula:Li4TiMn5O12,spaceGroup:C2/m,id:mp-770920} |
| RD_143315667061_000 | computation | Reference Data From Materials Project: {formula:Mg2AgRh,spaceGroup:Fm-3m,id:mp-864933} |
| RD_143329945604_000 | computation | Reference Data From Materials Project: {formula:FeH14C3Br3NO2,spaceGroup:Pmcn,id:mp-600524} |
| RD_143337412779_000 | computation | MoS in AFLOW crystal prototype AB2_hP6_194_c_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_143339868146_000 | computation | Reference Data From Materials Project: {formula:Na15S5Cl(O5F)4,spaceGroup:P31m,id:mp-554285} |
| RD_143343497988_000 | computation | Reference Data From Materials Project: {formula:ThS2,spaceGroup:Pmnb,id:mp-1146} |
| RD_143355361757_000 | computation | Reference Data From Materials Project: {formula:InAgSe2,spaceGroup:F2dd,id:mp-686712} |
| RD_143438372138_000 | computation | Reference Data From Materials Project: {formula:Li7Fe2P7O24,spaceGroup:P2/c,id:mp-761522} |
| RD_143439807247_000 | computation | Reference Data From Materials Project: {formula:GeS2,spaceGroup:F2dd,id:mp-553973} |
| RD_143444199743_000 | computation | Reference Data From Materials Project: {formula:ScZnPt2,spaceGroup:Fm-3m,id:mp-867768} |
| RD_143446691927_000 | computation | Reference Data From Materials Project: {formula:RbFe(MoO4)2,spaceGroup:P-3m1,id:mp-18868} |
| RD_143453297574_000 | computation | Reference Data From Materials Project: {formula:AgI,spaceGroup:Fm-3m,id:mp-22919} |
| RD_143474386180_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_143489423442_000 | computation | Reference Data From Materials Project: {formula:Ce2Ti2SiO9,spaceGroup:C2/m,id:mp-560000} |
| RD_143515373443_000 | computation | Reference Data From Materials Project: {formula:Mg3B(HO2)3,spaceGroup:P6_3/m,id:mp-554719} |
| RD_143524731783_000 | computation | Reference Data From Materials Project: {formula:Li3SbO3,spaceGroup:P2_13,id:mp-756908} |
| RD_143578801222_000 | computation | OV in AFLOW crystal prototype A3B2_hR10_167_e_c (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_143631627158_000 | computation | CuN in AFLOW crystal prototype A3B_cP4_221_c_b (alpha-ReO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_143637163797_000 | computation | Reference Data From Materials Project: {formula:ZrB2,spaceGroup:P6/mmm,id:mp-1472} |
| RD_143649224271_000 | computation | Reference Data From Materials Project: {formula:Ac2ZnSi,spaceGroup:Fm-3m,id:mp-866289} |
| RD_143676594761_000 | computation | Reference Data From Materials Project: {formula:RbCrH4(C2O5)2,spaceGroup:C2/m,id:mp-764399} |
| RD_143690809886_000 | computation | Reference Data From Materials Project: {formula:CoH22N7(ClO2)4,spaceGroup:Cm,id:mp-694994} |
| RD_143698215014_000 | computation | Reference Data From Materials Project: {formula:SbSe(IF2)3,spaceGroup:P2_1/c,id:mp-558026} |
| RD_143707040589_000 | computation | Reference Data From Materials Project: {formula:Tb2Ti2S2O5,spaceGroup:I4/mmm,id:mp-10960} |
| RD_143726610840_000 | computation | Reference Data From Materials Project: {formula:V2CrRe,spaceGroup:Fm-3m,id:mp-865484} |
| RD_143748275260_000 | computation | Reference Data From Materials Project: {formula:Nb2O5,spaceGroup:C2/m,id:mp-1595} |
| RD_143749527263_000 | computation | Reference Data From Materials Project: {formula:InP2H6NO8,spaceGroup:P2_1/c,id:mp-778840} |
| RD_143751657382_000 | computation | Reference Data From Materials Project: {formula:FeHO2,spaceGroup:I4/m,id:mp-626365} |
| RD_143753783652_000 | computation | Reference Data From Materials Project: {formula:SrCuP,spaceGroup:P6_3/mmc,id:mp-16321} |
| RD_143756001358_000 | computation | Reference Data From Materials Project: {formula:V4As2O13,spaceGroup:P1,id:mp-32447} |
| RD_143760103689_000 | computation | Reference Data From Materials Project: {formula:U2NiO6,spaceGroup:P321,id:mp-558590} |
| RD_143770918168_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:P1,id:mp-780156} |
| RD_143794269222_000 | computation | Reference Data From Materials Project: {formula:TeAs(BrF2)3,spaceGroup:P2_1/c,id:mp-557570} |
| RD_143806171859_000 | computation | Reference Data From Materials Project: {formula:Co,spaceGroup:P6_3/mmc,id:mp-54} |
| RD_143811009859_000 | computation | Reference Data From Materials Project: {formula:Na3Fe2P2O8F3,spaceGroup:P4_2/mbc,id:mp-581813} |
| RD_143838624359_000 | computation | Reference Data From Materials Project: {formula:Yb2V2O7,spaceGroup:Fd-3m,id:mp-18797} |
| RD_143863347927_000 | computation | Reference Data From Materials Project: {formula:P4Se3,spaceGroup:Pmnb,id:mp-569094} |
| RD_143865645239_000 | computation | Reference Data From Materials Project: {formula:Li2CuAsCO7,spaceGroup:P2_1/m,id:mp-770477} |
| RD_143873152150_000 | computation | Reference Data From Materials Project: {formula:YTlPd,spaceGroup:P-62m,id:mp-11547} |
| RD_143874197825_000 | computation | Reference Data From Materials Project: {formula:ScInPd2,spaceGroup:Fm-3m,id:mp-31339} |
| RD_143880601365_000 | computation | Reference Data From Materials Project: {formula:Fe7S8,spaceGroup:P2_1/c,id:mp-685128} |
| RD_143892773103_000 | computation | Reference Data From Materials Project: {formula:K2PrZr(PO4)3,spaceGroup:P2_13,id:mp-556867} |
| RD_143908432909_000 | computation | Reference Data From Materials Project: {formula:MnCo2Si,spaceGroup:Fm-3m,id:mp-4492} |
| RD_143922827769_000 | computation | Reference Data From Materials Project: {formula:Ta6Pb4O19,spaceGroup:Imcm,id:mp-863066} |
| RD_143944371225_000 | computation | Reference Data From Materials Project: {formula:TmUTc2,spaceGroup:Fm-3m,id:mp-865273} |
| RD_143953484864_000 | computation | Reference Data From Materials Project: {formula:CaZn2(PO)2,spaceGroup:P-3m1,id:mp-634817} |
| RD_143982642028_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:Pc,id:mp-764904} |
| RD_143984609363_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_144002534171_000 | computation | Nd in AFLOW crystal prototype A_hP4_194_ac (alpha-La). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_144024624958_000 | computation | Reference Data From Materials Project: {formula:Li3SiCuO4,spaceGroup:I4_1/a,id:mp-758844} |
| RD_144036620465_000 | computation | Reference Data From Materials Project: {formula:Fe2Ni3P6WO24,spaceGroup:R3,id:mp-771051} |
| RD_144044560360_000 | computation | Reference Data From Materials Project: {formula:Ti2Cr3O12,spaceGroup:Pbcn,id:mp-774286} |
| RD_144047856949_000 | computation | Reference Data From Materials Project: {formula:Li2MnP2O7,spaceGroup:P-1,id:mp-540421} |
| RD_144067648471_000 | computation | Reference Data From Materials Project: {formula:La3(GaNi2)2,spaceGroup:C2/m,id:mp-573548} |
| RD_144082992507_000 | computation | Reference Data From Materials Project: {formula:Cs2TiCl6,spaceGroup:Fm-3m,id:mp-27828} |
| RD_144095434182_000 | computation | Reference Data From Materials Project: {formula:AlNi3,spaceGroup:Fm-3m,id:mp-672232} |
| RD_144129001066_000 | computation | Reference Data From Materials Project: {formula:ZrTi2O6,spaceGroup:P1,id:mp-757504} |
| RD_144146348079_000 | computation | Reference Data From Materials Project: {formula:Fe(PO3)5,spaceGroup:P2_1/m,id:mp-540145} |
| RD_144159031382_000 | computation | Reference Data From Materials Project: {formula:Sr3LaCl9,spaceGroup:Pc,id:mp-771883} |
| RD_144161909259_000 | computation | Reference Data From Materials Project: {formula:LiUP(H4O5)2,spaceGroup:P4/n,id:mp-560246} |
| RD_144162525008_000 | computation | Reference Data From Materials Project: {formula:TiZnPt2,spaceGroup:Fm-3m,id:mp-861619} |
| RD_144170096337_000 | computation | HSi in AFLOW crystal prototype A8B_oP18_31_6ab_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_144180445894_000 | computation | Reference Data From Materials Project: {formula:AlCuSe2,spaceGroup:I-42d,id:mp-8016} |
| RD_144189244410_000 | computation | Reference Data From Materials Project: {formula:CdCl2,spaceGroup:C2/m,id:mp-695850} |
| RD_144193649606_000 | computation | Reference Data From Materials Project: {formula:Mn(HO)2,spaceGroup:P-3m1,id:mp-25546} |
| RD_144195060941_000 | computation | Reference Data From Materials Project: {formula:LiMgP,spaceGroup:F-43m,id:mp-10178} |
| RD_144197152489_000 | computation | Reference Data From Materials Project: {formula:Na2Cd2O3,spaceGroup:P2_1/c,id:mp-761024} |
| RD_144200153743_000 | computation | Reference Data From Materials Project: {formula:Co3C10O9,spaceGroup:R-3c,id:mp-705042} |
| RD_144209770412_000 | computation | Reference Data From Materials Project: {formula:Rb3V2Br9,spaceGroup:P6_3/mmc,id:mp-650503} |
| RD_144233650843_000 | computation | Reference Data From Materials Project: {formula:Tb15(Ni4P3)7,spaceGroup:P6_3/m,id:mp-649833} |
| RD_144254522826_000 | computation | Reference Data From Materials Project: {formula:BaNd2Ti3O10,spaceGroup:Ccmm,id:mp-6622} |
| RD_144261255643_000 | computation | Reference Data From Materials Project: {formula:CeSe2,spaceGroup:P2_1/c,id:mp-1320} |
| RD_144265673995_000 | computation | Reference Data From Materials Project: {formula:Ba(PN2)2,spaceGroup:Pa3,id:mp-2983} |
| RD_144322699822_000 | computation | Reference Data From Materials Project: {formula:KThP3O10,spaceGroup:P2_12_12_1,id:mp-559645} |
| RD_144382664234_000 | computation | Reference Data From Materials Project: {formula:YSiNO2,spaceGroup:P6_122,id:mp-559569} |
| RD_144385515341_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(CO5)2,spaceGroup:Pb2_1m,id:mp-762189} |
| RD_144395419258_000 | computation | Reference Data From Materials Project: {formula:CdH8C2NCl3,spaceGroup:P2_1/c,id:mp-570587} |
| RD_144408475048_000 | computation | Reference Data From Materials Project: {formula:Sb2SeI2F11,spaceGroup:P-1,id:mp-558073} |
| RD_144410464607_000 | computation | Reference Data From Materials Project: {formula:Cs2KCoF6,spaceGroup:Fm-3m,id:mp-558851} |
| RD_144439290504_000 | computation | Reference Data From Materials Project: {formula:BaMgGe,spaceGroup:P4/nmm,id:mp-754515} |
| RD_144454246614_000 | computation | Reference Data From Materials Project: {formula:CrPO4,spaceGroup:Ccmm,id:mp-18906} |
| RD_144474127437_000 | computation | Reference Data From Materials Project: {formula:LiAgF2,spaceGroup:Pm2_1n,id:mp-753277} |
| RD_144481289868_000 | computation | Reference Data From Materials Project: {formula:Li2SeO4,spaceGroup:P-1,id:mp-650121} |
| RD_144527673283_000 | computation | Reference Data From Materials Project: {formula:LiV(IO4)2,spaceGroup:P2_1/c,id:mp-566833} |
| RD_144542936835_000 | computation | Reference Data From Materials Project: {formula:CeTl5Co2(NO2)12,spaceGroup:Pn3,id:mp-863765} |
| RD_144550064234_000 | computation | Reference Data From Materials Project: {formula:KGa2Cl7,spaceGroup:Pc2_1n,id:mp-680577} |
| RD_144560467318_000 | computation | SZn in AFLOW crystal prototype AB_hP56_156_10a9b9c_10a9b9c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_144565059592_000 | computation | MgY in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_144568203025_000 | computation | Reference Data From Materials Project: {formula:U3Si11Pt23,spaceGroup:Fm-3m,id:mp-569093} |
| RD_144568835437_000 | computation | Reference Data From Materials Project: {formula:TaOF3,spaceGroup:P1,id:mp-677065} |
| RD_144569263352_000 | computation | AgO in AFLOW crystal prototype A2B3_oF40_43_b_ab (metal-oxide; Au2O3, ICSD #8014). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_144606620548_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P6_3,id:mp-762807} |
| RD_144612670643_000 | computation | Reference Data From Materials Project: {formula:Mn(InTe2)2,spaceGroup:Pmcn,id:mp-651582} |
| RD_144620604421_000 | computation | Reference Data From Materials Project: {formula:ScGa2Ni,spaceGroup:Cmcm,id:mp-11401} |
| RD_144635191563_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-781957} |
| RD_144643426819_000 | computation | Reference Data From Materials Project: {formula:NaCd4(PO4)3,spaceGroup:Pnam,id:mp-13718} |
| RD_144649664609_000 | computation | Reference Data From Materials Project: {formula:LiFeSbO4,spaceGroup:P4_322,id:mp-771926} |
| RD_144650395594_000 | computation | Reference Data From Materials Project: {formula:YGe2Ir,spaceGroup:Immm,id:mp-580930} |
| RD_144652300640_000 | computation | Reference Data From Materials Project: {formula:PrAl3,spaceGroup:P6_3/mmc,id:mp-12553} |
| RD_144747310064_000 | computation | Reference Data From Materials Project: {formula:FeN3ClO3,spaceGroup:P6_3mc,id:mp-566054} |
| RD_144753890934_000 | computation | Reference Data From Materials Project: {formula:K5As3O10,spaceGroup:P2_12_12_1,id:mp-27674} |
| RD_144766937301_000 | computation | Reference Data From Materials Project: {formula:Tm2P4O13,spaceGroup:C222_1,id:mp-772232} |
| RD_144780870371_000 | computation | Reference Data From Materials Project: {formula:V2Sn4H24C8O9,spaceGroup:Pnnm,id:mp-868129} |
| RD_144792412258_000 | computation | AlAu in AFLOW crystal prototype AB_mP8_11_2e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_144797418796_000 | computation | Reference Data From Materials Project: {formula:In2O3,spaceGroup:Ia3,id:mp-22598} |
| RD_144806382918_000 | computation | Reference Data From Materials Project: {formula:Sm(ClO4)3,spaceGroup:P6_3/m,id:mp-772098} |
| RD_144806695909_000 | computation | Reference Data From Materials Project: {formula:ReSbOF10,spaceGroup:P2,id:mp-554432} |
| RD_144820940544_000 | computation | Reference Data From Materials Project: {formula:Sr3MgPtO6,spaceGroup:R-3c,id:mp-6064} |
| RD_144834317981_000 | computation | MnSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_144836093031_000 | computation | Reference Data From Materials Project: {formula:Sb7F29,spaceGroup:P2_1/c,id:mp-29369} |
| RD_144842389812_000 | computation | Reference Data From Materials Project: {formula:Ba13Ru10BrO36,spaceGroup:C2/m,id:mp-695535} |
| RD_144851617461_000 | computation | Reference Data From Materials Project: {formula:LiPr2Ru,spaceGroup:Fm-3m,id:mp-861661} |
| RD_144872720847_000 | computation | Reference Data From Materials Project: {formula:NaPH4O5,spaceGroup:P2_1nb,id:mp-554288} |
| RD_144882918330_000 | computation | Reference Data From Materials Project: {formula:GaCuRh2,spaceGroup:Fm-3m,id:mp-862485} |
| RD_144891531585_000 | computation | Reference Data From Materials Project: {formula:Li2BiAu,spaceGroup:F-43m,id:mp-567076} |
| RD_144893054266_000 | computation | Reference Data From Materials Project: {formula:Gd3InC,spaceGroup:Pm-3m,id:mp-20501} |
| RD_144906345208_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Pressure assumed to be standard; |
| RD_144916828975_000 | computation | Reference Data From Materials Project: {formula:HoCuS2,spaceGroup:Pmcn,id:mp-12453} |
| RD_144933047590_000 | computation | Reference Data From Materials Project: {formula:MnIr3,spaceGroup:P6_3/mmc,id:mp-865022} |
| RD_144946406354_000 | computation | Reference Data From Materials Project: {formula:CaReH4ClO6,spaceGroup:Cmcm,id:mp-866312} |
| RD_144947485945_000 | computation | Reference Data From Materials Project: {formula:Si(H3C)2,spaceGroup:P-1,id:mp-569770} |
| RD_144954732422_000 | computation | Reference Data From Materials Project: {formula:Yb,spaceGroup:Im-3m,id:mp-71} |
| RD_144956010641_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556543} |
| RD_144961792786_000 | computation | Reference Data From Materials Project: {formula:Li2AlNiO4,spaceGroup:P2_1/c,id:mp-770400} |
| RD_144968499512_000 | computation | Reference Data From Materials Project: {formula:Te2AuCl,spaceGroup:Cmcm,id:mp-27490} |
| RD_144976549913_000 | computation | Reference Data From Materials Project: {formula:KMoCl4O,spaceGroup:P2_1/c,id:mp-699552} |
| RD_144988409578_000 | computation | Reference Data From Materials Project: {formula:Na2Si4Cu2H4O13,spaceGroup:P-1,id:mp-555953} |
| RD_145014722248_000 | computation | Reference Data From Materials Project: {formula:CsPr(CO3)2,spaceGroup:P-1,id:mp-18698} |
| RD_145023281926_000 | computation | Reference Data From Materials Project: {formula:LiGaCu2,spaceGroup:Fm-3m,id:mp-861901} |
| RD_145037905221_000 | computation | Reference Data From Materials Project: {formula:KY(CO)8,spaceGroup:P4/mcc,id:mp-559781} |
| RD_145045326702_000 | computation | Reference Data From Materials Project: {formula:SCl2,spaceGroup:P2_12_12_1,id:mp-28128} |
| RD_145048178755_000 | computation | Reference Data From Materials Project: {formula:Ba3NaOs2O9,spaceGroup:P6_3/mmc,id:mp-542208} |
| RD_145069542872_000 | computation | Reference Data From Materials Project: {formula:Ga2HgTe4,spaceGroup:I-4,id:mp-16337} |
| RD_145070184770_000 | computation | Reference Data From Materials Project: {formula:Li3V3(PO4)4,spaceGroup:P2_1,id:mp-32528} |
| RD_145078149960_000 | computation | Reference Data From Materials Project: {formula:Yb2Be2Si2NiO10,spaceGroup:P2_1/c,id:mp-19700} |
| RD_145084271532_000 | computation | Reference Data From Materials Project: {formula:PrInCu2,spaceGroup:Fm-3m,id:mp-21148} |
| RD_145087968191_000 | computation | Reference Data From Materials Project: {formula:ZrNiSn,spaceGroup:F-43m,id:mp-30806} |
| RD_145091897795_000 | computation | Reference Data From Materials Project: {formula:MnSbRh,spaceGroup:F-43m,id:mp-4846} |
| RD_145104861809_000 | computation | Reference Data From Materials Project: {formula:RbCuO,spaceGroup:I4/mmm,id:mp-7470} |
| RD_145132699286_000 | computation | Reference Data From Materials Project: {formula:Cr(FeSe2)2,spaceGroup:C2/m,id:mp-568349} |
| RD_145140066158_000 | computation | Reference Data From Materials Project: {formula:LiZr2O4,spaceGroup:Pbnm,id:mp-770731} |
| RD_145140941321_000 | computation | Reference Data From Materials Project: {formula:Sr3(AlGe2)2,spaceGroup:C2/m,id:mp-571216} |
| RD_145149349302_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_031086338232_000 and ClusterEnergyAndForces_3atom_Si__TE_031086338232_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_145159946696_000 | computation | Reference Data From Materials Project: {formula:NbCrO4,spaceGroup:I-4m2,id:mp-771686} |
| RD_145168500911_000 | computation | Reference Data From Materials Project: {formula:BaTi2O5,spaceGroup:Pmnb,id:mp-558159} |
| RD_145177215357_000 | computation | Reference Data From Materials Project: {formula:Li3FeCo3O8,spaceGroup:R-3m,id:mp-767943} |
| RD_145187684397_000 | computation | Reference Data From Materials Project: {formula:NpTe,spaceGroup:Fm-3m,id:mp-807} |
| RD_145212524694_000 | computation | Reference Data From Materials Project: {formula:K4WS3O14,spaceGroup:P2_1/c,id:mp-565369} |
| RD_145215973743_000 | computation | Reference Data From Materials Project: {formula:Nb3Te3As,spaceGroup:P6_3/m,id:mp-28968} |
| RD_145216068868_000 | computation | Reference Data From Materials Project: {formula:Ga2IrRh,spaceGroup:Fm-3m,id:mp-865743} |
| RD_145216689651_000 | computation | Reference Data From Materials Project: {formula:Na3Fe2(PO4)3,spaceGroup:R-3,id:mp-764157} |
| RD_145225302560_000 | computation | Reference Data From Materials Project: {formula:Li3Nb6O11,spaceGroup:P-3m1,id:mp-756137} |
| RD_145268176228_000 | computation | Reference Data From Materials Project: {formula:SrGd2O4,spaceGroup:Pmnb,id:mp-3523} |
| RD_145290884189_000 | computation | Reference Data From Materials Project: {formula:Ni3Sb,spaceGroup:Fm-3m,id:mp-10260} |
| RD_145313887468_000 | computation | Reference Data From Materials Project: {formula:Hg(PO3)2,spaceGroup:Pbca,id:mp-15994} |
| RD_145328633895_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:Pbca,id:mp-777628} |
| RD_145336134701_000 | computation | Reference Data From Materials Project: {formula:Ca3Be2P4(HO2)10,spaceGroup:P-1,id:mp-707838} |
| RD_145355898116_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3NiO8,spaceGroup:P4_332,id:mp-771112} |
| RD_145373193769_000 | computation | Reference Data From Materials Project: {formula:TaSe2,spaceGroup:P-1,id:mp-542621} |
| RD_145406784250_000 | computation | Reference Data From Materials Project: {formula:LiNiP,spaceGroup:P4/nmm,id:mp-754516} |
| RD_145416240702_000 | computation | Reference Data From Materials Project: {formula:Eu(NiSb)2,spaceGroup:I4/mmm,id:mp-570308} |
| RD_145418005297_000 | computation | Reference Data From Materials Project: {formula:GeMo3,spaceGroup:Pm-3n,id:mp-494} |
| RD_145444752280_000 | computation | Reference Data From Materials Project: {formula:LiMn6O12,spaceGroup:C2,id:mp-762537} |
| RD_145506076142_000 | computation | Reference Data From Materials Project: {formula:Ge19(AsI)4,spaceGroup:P-43n,id:mp-27626} |
| RD_145508404329_000 | computation | Reference Data From Materials Project: {formula:KTi6O12,spaceGroup:I4/m,id:mp-765472} |
| RD_145533586944_000 | computation | Reference Data From Materials Project: {formula:LuSbRu2,spaceGroup:Fm-3m,id:mp-866138} |
| RD_145534588905_000 | computation | Reference Data From Materials Project: {formula:Sm2Ru2O7,spaceGroup:Fd-3m,id:mp-17113} |
| RD_145543498781_000 | computation | Reference Data From Materials Project: {formula:Gd2HfO5,spaceGroup:C2/c,id:mp-755251} |
| RD_145547959279_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P6_3,id:mp-761804} |
| RD_145587189069_000 | computation | Reference Data From Materials Project: {formula:CoBr2,spaceGroup:P-3m1,id:mp-30033} |
| RD_145613322639_000 | computation | Reference Data From Materials Project: {formula:Zr3(Mn2Si3)2,spaceGroup:P4_2/mbc,id:mp-31310} |
| RD_145622535300_000 | computation | Reference Data From Materials Project: {formula:Nd2SiTeO4,spaceGroup:Pbcm,id:mp-18542} |
| RD_145630481710_000 | computation | Reference Data From Materials Project: {formula:TlInS2,spaceGroup:P1,id:mp-632539} |
| RD_145636243914_000 | computation | Reference Data From Materials Project: {formula:BaTe,spaceGroup:Fm-3m,id:mp-1000} |
| RD_145637646420_000 | computation | Reference Data From Materials Project: {formula:InCoSi2,spaceGroup:Fm-3m,id:mp-631694} |
| RD_145686413140_000 | computation | Reference Data From Materials Project: {formula:RbAuF4,spaceGroup:I4/mcm,id:mp-3419} |
| RD_145689463945_000 | computation | Reference Data From Materials Project: {formula:Li5Cr2Cu3O10,spaceGroup:P-1,id:mp-770005} |
| RD_145700441026_000 | computation | Reference Data From Materials Project: {formula:URe2,spaceGroup:P6_3/mmc,id:mp-19890} |
| RD_145702968144_000 | computation | Reference Data From Materials Project: {formula:TiTl3F6,spaceGroup:Fm-3m,id:mp-15635} |
| RD_145725641914_000 | computation | Reference Data From Materials Project: {formula:NaLa2OsO6,spaceGroup:P2_1/c,id:mp-12337} |
| RD_145763805867_000 | computation | Reference Data From Materials Project: {formula:KBa2As5,spaceGroup:Cm,id:mp-675063} |
| RD_145765035284_000 | computation | Reference Data From Materials Project: {formula:Mg2RhAu,spaceGroup:Fm-3m,id:mp-864965} |
| RD_145785311102_000 | computation | Reference Data From Materials Project: {formula:LiFe2(PO4)2,spaceGroup:Pb2_1a,id:mp-767832} |
| RD_145791255566_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:Pbcn,id:mp-778347} |
| RD_145800474311_000 | computation | Reference Data From Materials Project: {formula:As2Se2S(NF6)2,spaceGroup:C2,id:mp-541335} |
| RD_145812983743_000 | computation | Reference Data From Materials Project: {formula:Ti3AlN,spaceGroup:Pm-3m,id:mp-10675} |
| RD_145818753634_000 | computation | Reference Data From Materials Project: {formula:Sc(AlC)3,spaceGroup:P6_3mc,id:mp-568400} |
| RD_145818834163_000 | computation | Reference Data From Materials Project: {formula:Nb(FeGe)6,spaceGroup:P6/mmm,id:mp-19887} |
| RD_145822523761_000 | computation | Reference Data From Materials Project: {formula:Na2(GaSb)3,spaceGroup:Pmcn,id:mp-28413} |
| RD_145822727546_000 | computation | Reference Data From Materials Project: {formula:Li5Mn7Fe3O20,spaceGroup:P1,id:mp-779755} |
| RD_145868319301_000 | computation | Reference Data From Materials Project: {formula:LiNdS2,spaceGroup:I4_1/amd,id:mp-36791} |
| RD_145882435222_000 | computation | Reference Data From Materials Project: {formula:Li10Mn2V3Cr3O16,spaceGroup:P1,id:mp-765364} |
| RD_145891257639_000 | computation | Reference Data From Materials Project: {formula:Yb4Al23Ni6,spaceGroup:C2/m,id:mp-18482} |
| RD_145898266084_000 | computation | Reference Data From Materials Project: {formula:Cs2Na(C2N3)3,spaceGroup:P6_3/m,id:mp-567575} |
| RD_145935512111_000 | computation | Reference Data From Materials Project: {formula:Li3CrBO5,spaceGroup:P2_1nb,id:mp-769973} |
| RD_145947383922_000 | computation | CeO in AFLOW crystal prototype AB2_tP6_136_a_f (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_145963236757_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_266210725654_000 and ClusterEnergyAndForces_4atom_Si__TE_266210725654_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_145964427818_000 | computation | Reference Data From Materials Project: {formula:LiMn2OF3,spaceGroup:Pmnb,id:mp-763785} |
| RD_145976060632_000 | computation | Reference Data From Materials Project: {formula:Fe2Pb3F12,spaceGroup:P-1,id:mp-557298} |
| RD_145977151929_000 | computation | Reference Data From Materials Project: {formula:MgH6(NCl)2,spaceGroup:Ibmm,id:mp-697168} |
| RD_145987473700_000 | computation | Reference Data From Materials Project: {formula:Na7Fe4(PO4)6,spaceGroup:R-3c,id:mp-567553} |
| RD_146000664436_000 | computation | Reference Data From Materials Project: {formula:NpBr3,spaceGroup:Cmcm,id:mp-567519} |
| RD_146007515756_000 | computation | Reference Data From Materials Project: {formula:InSb,spaceGroup:Fm-3m,id:mp-10149} |
| RD_146013902114_000 | computation | Reference Data From Materials Project: {formula:In5B4Ir9,spaceGroup:P-62m,id:mp-570692} |
| RD_146035069447_000 | computation | Reference Data From Materials Project: {formula:LiIO3,spaceGroup:P6_3,id:mp-613442} |
| RD_146048489022_000 | computation | Reference Data From Materials Project: {formula:Na(NiO2)2,spaceGroup:P2/c,id:mp-764934} |
| RD_146076118372_000 | computation | Reference Data From Materials Project: {formula:Pr2USe4,spaceGroup:I-42d,id:mp-36515} |
| RD_146080117005_000 | computation | Reference Data From Materials Project: {formula:C10F3,spaceGroup:Cc,id:mp-647169} |
| RD_146097434065_000 | computation | Reference Data From Materials Project: {formula:BaNd2ZnS5,spaceGroup:I4/mcm,id:mp-16455} |
| RD_146105717454_000 | computation | Reference Data From Materials Project: {formula:KNaSiF6,spaceGroup:Pmnb,id:mp-556934} |
| RD_146120621497_000 | computation | Reference Data From Materials Project: {formula:Gd3InO6,spaceGroup:Cmc2_1,id:mp-756656} |
| RD_146135110846_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(NiO3)2,spaceGroup:Cmce,id:mp-775057} |
| RD_146137213786_000 | computation | Reference Data From Materials Project: {formula:Bi2B2O7,spaceGroup:P-1,id:mp-768952} |
| RD_146143246528_000 | computation | Reference Data From Materials Project: {formula:KSnPO5,spaceGroup:Pc2_1n,id:mp-541459} |
| RD_146149461849_000 | computation | Reference Data From Materials Project: {formula:Li2MnV3O8,spaceGroup:P31c,id:mp-775278} |
| RD_146159028330_000 | computation | Reference Data From Materials Project: {formula:Na2MgSn,spaceGroup:P6_3/mmc,id:mp-865625} |
| RD_146167365034_000 | computation | Reference Data From Materials Project: {formula:Li5La3(SbO6)2,spaceGroup:P1,id:mp-775628} |
| RD_146188148530_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_146191819460_000 | computation | Reference Data From Materials Project: {formula:YbAu2F9,spaceGroup:Pcan,id:mp-561845} |
| RD_146202690137_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2H4O9,spaceGroup:C2/c,id:mp-743649} |
| RD_146237612495_000 | computation | Reference Data From Materials Project: {formula:Cu3P4(SI)3,spaceGroup:Pcmn,id:mp-559307} |
| RD_146241810022_000 | computation | Reference Data From Materials Project: {formula:MoP4O13,spaceGroup:P2_12_12_1,id:mp-32115} |
| RD_146251013708_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2Fe3O10,spaceGroup:P-1,id:mp-771109} |
| RD_146264280733_000 | computation | Reference Data From Materials Project: {formula:Cs2PO3F,spaceGroup:Pmnb,id:mp-6557} |
| RD_146270446753_000 | computation | Reference Data From Materials Project: {formula:Li2SbPt,spaceGroup:F-43m,id:mp-3158} |
| RD_146272788570_000 | computation | Reference Data From Materials Project: {formula:Sc2CdS4,spaceGroup:Fd-3m,id:mp-10953} |
| RD_146275302329_000 | computation | Reference Data From Materials Project: {formula:ErSi2Rh3,spaceGroup:P6/mmm,id:mp-569601} |
| RD_146288811930_000 | computation | Reference Data From Materials Project: {formula:Hf2Cu,spaceGroup:I4/mmm,id:mp-30581} |
| RD_146300025322_000 | computation | Reference Data From Materials Project: {formula:BaScIr,spaceGroup:F-43m,id:mp-631492} |
| RD_146309969893_000 | computation | Reference Data From Materials Project: {formula:UMo13P9,spaceGroup:P-6m2,id:mp-30190} |
| RD_146314556651_000 | computation | Reference Data From Materials Project: {formula:Li2Cr4Si4O13,spaceGroup:P-1,id:mp-761503} |
| RD_146317717007_000 | computation | Reference Data From Materials Project: {formula:Co3(P2O7)2,spaceGroup:P-1,id:mp-721926} |
| RD_146320677255_000 | computation | Reference Data From Materials Project: {formula:Cs3Bi7Se12,spaceGroup:Cm,id:mp-650619} |
| RD_146343974881_000 | computation | Reference Data From Materials Project: {formula:Na8Si7O18,spaceGroup:P1,id:mp-652025} |
| RD_146355998462_000 | computation | I in AFLOW crystal prototype A_oF16_69_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_146365766344_000 | computation | Reference Data From Materials Project: {formula:Fe11Si5,spaceGroup:Pm-3m,id:mp-19800} |
| RD_146368613957_000 | computation | Reference Data From Materials Project: {formula:Dy2Zn17,spaceGroup:P6_3/mmc,id:mp-570071} |
| RD_146373453624_000 | computation | Reference Data From Materials Project: {formula:H12C4INO3,spaceGroup:Pmcn,id:mp-554527} |
| RD_146392114625_000 | computation | Reference Data From Materials Project: {formula:Os5(CO)19,spaceGroup:P-1,id:mp-680286} |
| RD_146421666775_000 | computation | Reference Data From Materials Project: {formula:KH18OsN6(ClO2)4,spaceGroup:R-3,id:mp-541901} |
| RD_146448542854_000 | computation | Reference Data From Materials Project: {formula:RbP4N7,spaceGroup:Pcmn,id:mp-505496} |
| RD_146452850944_000 | computation | Reference Data From Materials Project: {formula:CuH10SeO9,spaceGroup:P-1,id:mp-863429} |
| RD_146455376186_000 | computation | Reference Data From Materials Project: {formula:Hg2Te2O7,spaceGroup:C2ce,id:mp-560456} |
| RD_146460524854_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Nb3Fe3O16,spaceGroup:Cm,id:mp-762474} |
| RD_146464026501_000 | computation | Reference Data From Materials Project: {formula:VSe2,spaceGroup:P-3m1,id:mp-694} |
| RD_146464245965_000 | computation | Reference Data From Materials Project: {formula:Pr2SO2,spaceGroup:P-3m1,id:mp-3236} |
| RD_146475779758_000 | computation | Reference Data From Materials Project: {formula:Li2VFe(P2O7)2,spaceGroup:P2_1,id:mp-763852} |
| RD_146479751797_000 | computation | Reference Data From Materials Project: {formula:Dy(PPt4)2,spaceGroup:C2/m,id:mp-568782} |
| RD_146484387408_000 | computation | OZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_146485038629_000 | computation | Reference Data From Materials Project: {formula:Cs11O3,spaceGroup:P2_1/c,id:mp-562001} |
| RD_146493898143_000 | computation | Reference Data From Materials Project: {formula:Gd3RuO7,spaceGroup:Cmcm,id:mp-17237} |
| RD_146496278375_000 | computation | Reference Data From Materials Project: {formula:DySeClO3,spaceGroup:Pmnb,id:mp-558257} |
| RD_146499014162_000 | computation | Reference Data From Materials Project: {formula:YHoO3,spaceGroup:P6_3cm,id:mp-768889} |
| RD_146501421576_000 | computation | Reference Data From Materials Project: {formula:HfAlRu2,spaceGroup:Fm-3m,id:mp-864909} |