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_421144268368_000 | computation | Reference Data From Materials Project: {formula:CsK(ClO4)2,spaceGroup:R-3m,id:mp-554015} |
| RD_421147253599_000 | computation | Reference Data From Materials Project: {formula:Y4H9NO13,spaceGroup:P2_1,id:mp-707981} |
| RD_421154502784_000 | computation | Reference Data From Materials Project: {formula:Li2V3CrO8,spaceGroup:P-1,id:mp-781740} |
| RD_421161939766_000 | computation | Reference Data From Materials Project: {formula:LiCo7O8,spaceGroup:Fm-3m,id:mp-38489} |
| RD_421170310218_000 | computation | CoTi 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_421175205368_000 | computation | Reference Data From Materials Project: {formula:Ge4PbO9,spaceGroup:C2,id:mp-559373} |
| RD_421178205109_000 | computation | Reference Data From Materials Project: {formula:FeGe,spaceGroup:P2_13,id:mp-21255} |
| RD_421190592312_000 | computation | Reference Data From Materials Project: {formula:Cu3AsS4,spaceGroup:P-43m,id:mp-20545} |
| RD_421251355208_000 | computation | Reference Data From Materials Project: {formula:LiVFeO4,spaceGroup:Cmcm,id:mp-775342} |
| RD_421257582990_000 | computation | Reference Data From Materials Project: {formula:In2NiS4,spaceGroup:Fd-3m,id:mp-20960} |
| RD_421258870906_000 | computation | Reference Data From Materials Project: {formula:ZrTiO4,spaceGroup:P1,id:mp-753891} |
| RD_421271545084_000 | computation | Reference Data From Materials Project: {formula:Nd4PdO7,spaceGroup:P-1,id:mp-29791} |
| RD_421288230407_000 | computation | OTi in AFLOW crystal prototype A2B_oP12_62_2c_c (Cotunnite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_421288956243_000 | computation | InN 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_421293047115_000 | computation | Reference Data From Materials Project: {formula:ThCd(MoO4)3,spaceGroup:P6_3/m,id:mp-687105} |
| RD_421298598834_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2,id:mp-556553} |
| RD_421312192836_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556161} |
| RD_421320593691_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(SiO3)2,spaceGroup:Pm2_1n,id:mp-763624} |
| RD_421338562266_000 | computation | Reference Data From Materials Project: {formula:NaZn(H3O2)3,spaceGroup:P-1,id:mp-708035} |
| RD_421345556807_000 | computation | Reference Data From Materials Project: {formula:LiInSiO4,spaceGroup:Pcmn,id:mp-7205} |
| RD_421379515476_000 | computation | Reference Data From Materials Project: {formula:Al(CrB)2,spaceGroup:Cmmm,id:mp-7692} |
| RD_421429144645_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P-1,id:mp-780529} |
| RD_421443959609_000 | computation | Reference Data From Materials Project: {formula:ScSiCu,spaceGroup:P-62m,id:mp-15322} |
| RD_421454187822_000 | computation | Reference Data From Materials Project: {formula:ErMgHg2,spaceGroup:Fm-3m,id:mp-863674} |
| RD_421463556920_000 | computation | AlAu in AFLOW crystal prototype AB2_oP12_62_c_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_421491102322_000 | computation | Reference Data From Materials Project: {formula:SrCuP,spaceGroup:P6_3/mmc,id:mp-16321} |
| RD_421561896328_000 | computation | Reference Data From Materials Project: {formula:Cd3TeO6,spaceGroup:P2_1/c,id:mp-14243} |
| RD_421565275382_000 | computation | Reference Data From Materials Project: {formula:Na5Lu(MoO4)4,spaceGroup:I4_1/a,id:mp-19464} |
| RD_421570303743_000 | computation | Reference Data From Materials Project: {formula:Li,spaceGroup:Im-3m,id:mp-135} |
| RD_421580236365_000 | computation | Reference Data From Materials Project: {formula:Na2UO4,spaceGroup:Cmmm,id:mp-546142} |
| RD_421594821032_000 | computation | Reference Data From Materials Project: {formula:C5N4,spaceGroup:R3c,id:mp-651723} |
| RD_421597261969_000 | computation | Reference Data From Materials Project: {formula:Ti3Hg,spaceGroup:Pm-3m,id:mp-2560} |
| RD_421599839013_000 | computation | Reference Data From Materials Project: {formula:YH2(CO3)2,spaceGroup:C222_1,id:mp-758103} |
| RD_421631109818_000 | computation | Reference Data From Materials Project: {formula:Ce2MgGe2,spaceGroup:P4/mbm,id:mp-22511} |
| RD_421632863460_000 | computation | Pt in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_421640513502_000 | computation | Reference Data From Materials Project: {formula:Sr(MgSb)2,spaceGroup:P-3m1,id:mp-9566} |
| RD_421650829013_000 | computation | Reference Data From Materials Project: {formula:K2IrCBr5O,spaceGroup:Pcmn,id:mp-648833} |
| RD_421679893972_000 | computation | Reference Data From Materials Project: {formula:Cd(BO2)2,spaceGroup:Pccn,id:mp-778103} |
| RD_421691223340_000 | computation | Reference Data From Materials Project: {formula:EuSeO3,spaceGroup:P2_1/m,id:mp-755177} |
| RD_421696721867_000 | computation | Reference Data From Materials Project: {formula:Al2(FeSi)3,spaceGroup:P-1,id:mp-29110} |
| RD_421725454101_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:P-1,id:mp-689981} |
| RD_421732751716_000 | computation | Reference Data From Materials Project: {formula:Al(MoS2)4,spaceGroup:F-43m,id:mp-3861} |
| RD_421734924195_000 | computation | Reference Data From Materials Project: {formula:Li4MnFe3(BO3)4,spaceGroup:P1,id:mp-778635} |
| RD_421741169141_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_847810218970_000 and ClusterEnergyAndForces_7atom_Si__TE_847810218970_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_421751319626_000 | computation | Reference Data From Materials Project: {formula:V2CrRe,spaceGroup:Fm-3m,id:mp-865484} |
| RD_421804066480_000 | computation | Reference Data From Materials Project: {formula:Li5V5(CoO6)2,spaceGroup:C2,id:mp-774094} |
| RD_421804687692_000 | computation | Reference Data From Materials Project: {formula:Rb3FeO3,spaceGroup:P2_1/c,id:mp-770126} |
| RD_421827037057_000 | computation | Reference Data From Materials Project: {formula:Cs2TlFeF6,spaceGroup:Fm-3m,id:mp-628819} |
| RD_421832907391_000 | computation | Reference Data From Materials Project: {formula:Li2CoOF3,spaceGroup:P4_1,id:mp-780042} |
| RD_421834083073_000 | computation | Reference Data From Materials Project: {formula:Li2Cu2F7,spaceGroup:Cm,id:mp-762266} |
| RD_421843469686_000 | computation | Reference Data From Materials Project: {formula:HfC,spaceGroup:Fm-3m,id:mp-21075} |
| RD_421846119719_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3NiO8,spaceGroup:P2_13,id:mp-775448} |
| RD_421852447556_000 | computation | Reference Data From Materials Project: {formula:NaY3F10,spaceGroup:P4_2/mmc,id:mp-676023} |
| RD_421867651771_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(NiO3)2,spaceGroup:C2/m,id:mp-773274} |
| RD_421892113960_000 | computation | Reference Data From Materials Project: {formula:TaSi2,spaceGroup:P6_222,id:mp-517} |
| RD_421916505239_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3FeO8,spaceGroup:P-1,id:mp-770224} |
| RD_421926095571_000 | computation | Reference Data From Materials Project: {formula:ScCd3,spaceGroup:P6_3/mmc,id:mp-30494} |
| RD_421930397458_000 | computation | CuZr in AFLOW crystal prototype AB2_tI6_139_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_421949033777_000 | computation | Reference Data From Materials Project: {formula:LaGaO3,spaceGroup:R-3c,id:mp-3336} |
| RD_421955724426_000 | computation | Reference Data From Materials Project: {formula:U(BiO3)2,spaceGroup:P-3m1,id:mp-27775} |
| RD_421967702709_000 | computation | Reference Data From Materials Project: {formula:Ge2N2O,spaceGroup:P-3m1,id:mp-777843} |
| RD_421970805691_000 | computation | Reference Data From Materials Project: {formula:Sr5(ReO6)2,spaceGroup:R-3c,id:mp-555428} |
| RD_421977060844_000 | computation | Reference Data From Materials Project: {formula:SbCSCl2F9,spaceGroup:P2_1/c,id:mp-557900} |
| RD_422015287371_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_422017870987_000 | computation | Reference Data From Materials Project: {formula:Cu3Pd,spaceGroup:Pm-3m,id:mp-580357} |
| RD_422030254483_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_422050068053_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P1,id:mp-733790} |
| RD_422052037777_000 | computation | CV in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_422097503420_000 | computation | Reference Data From Materials Project: {formula:Li24Ti11CrO36,spaceGroup:C2,id:mp-779227} |
| RD_422102554065_000 | computation | Reference Data From Materials Project: {formula:LiSbP2O7,spaceGroup:P2_1/c,id:mp-673073} |
| RD_422110883302_000 | computation | Reference Data From Materials Project: {formula:Co(NiO2)2,spaceGroup:P2_1/c,id:mp-863892} |
| RD_422111426814_000 | computation | Reference Data From Materials Project: {formula:Li5AgF8,spaceGroup:R-3m,id:mp-758251} |
| RD_422149835051_000 | computation | Reference Data From Materials Project: {formula:LiFePO4F,spaceGroup:P-1,id:mp-25515} |
| RD_422154064020_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_665587210405_000 and ClusterEnergyAndForces_6atom_Si__TE_665587210405_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_422154317543_000 | computation | Reference Data From Materials Project: {formula:DyNiSn2,spaceGroup:Pmcn,id:mp-580525} |
| RD_422166001054_000 | computation | Reference Data From Materials Project: {formula:MnSnRh2,spaceGroup:Fm-3m,id:mp-4990} |
| RD_422167158551_000 | computation | Reference Data From Materials Project: {formula:Tb2Zr2O7,spaceGroup:Fd-3m,id:mp-760425} |
| RD_422172577960_000 | computation | Reference Data From Materials Project: {formula:KMoPO6,spaceGroup:Fddd,id:mp-25084} |
| RD_422174428217_000 | computation | Reference Data From Materials Project: {formula:Ce3Se4,spaceGroup:I-43d,id:mp-567370} |
| RD_422197681865_000 | computation | Reference Data From Materials Project: {formula:ZrCo,spaceGroup:Pm-3m,id:mp-2283} |
| RD_422221756012_000 | computation | Reference Data From Materials Project: {formula:Ce(TiAl10)2,spaceGroup:Fd-3m,id:mp-567387} |
| RD_422227942910_000 | computation | Reference Data From Materials Project: {formula:Cr2O3,spaceGroup:R-3c,id:mp-19399} |
| RD_422242517239_000 | computation | Reference Data From Materials Project: {formula:Fe5Ni7S16,spaceGroup:P1,id:mp-675307} |
| RD_422255487425_000 | computation | Reference Data From Materials Project: {formula:GdB2Rh3,spaceGroup:P6/mmm,id:mp-22117} |
| RD_422258419797_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_422268110217_000 | computation | Reference Data From Materials Project: {formula:Ba3LaBr9,spaceGroup:Pc,id:mp-772024} |
| RD_422284085336_000 | computation | Reference Data From Materials Project: {formula:CuCl,spaceGroup:F-43m,id:mp-22914} |
| RD_422290912699_000 | computation | Reference Data From Materials Project: {formula:ZrGePt,spaceGroup:F-43m,id:mp-961681} |
| RD_422291378418_000 | computation | Reference Data From Materials Project: {formula:Os4C13(SO6)2,spaceGroup:P-1,id:mp-662796} |
| RD_422295759562_000 | computation | Reference Data From Materials Project: {formula:KFeP2O7,spaceGroup:P2_1/c,id:mp-561829} |
| RD_422301470644_000 | computation | Reference Data From Materials Project: {formula:Fe4(PO4)3,spaceGroup:Cc,id:mp-31780} |
| RD_422305616108_000 | computation | Reference Data From Materials Project: {formula:Tb3SbO7,spaceGroup:P-1,id:mp-867725} |
| RD_422319024624_000 | computation | Reference Data From Materials Project: {formula:Cd4B6O13,spaceGroup:I-43m,id:mp-755260} |
| RD_422328086132_000 | computation | Reference Data From Materials Project: {formula:La6B(NO2)3,spaceGroup:Ccmm,id:mp-560824} |
| RD_422332239384_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P-1,id:mp-707977} |
| RD_422345399097_000 | computation | Reference Data From Materials Project: {formula:V3Ir,spaceGroup:Pm-3n,id:mp-2006} |
| RD_422353553539_000 | computation | Reference Data From Materials Project: {formula:TiNi,spaceGroup:P31m,id:mp-597} |
| RD_422364757536_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:Cmce,id:mp-762785} |
| RD_422370589580_000 | computation | Reference Data From Materials Project: {formula:Dy2AlCo2,spaceGroup:Immm,id:mp-13431} |
| RD_422387614508_000 | computation | Reference Data From Materials Project: {formula:LiVOF3,spaceGroup:P4_1,id:mp-769880} |
| RD_422418366665_000 | computation | Reference Data From Materials Project: {formula:NiAs2,spaceGroup:Pa3,id:mp-21873} |
| RD_422434999133_000 | computation | Reference Data From Materials Project: {formula:SrS2,spaceGroup:I4/mcm,id:mp-1950} |
| RD_422467694813_000 | computation | Reference Data From Materials Project: {formula:BiSe,spaceGroup:I4/mmm,id:mp-570286} |
| RD_422472854964_000 | computation | Cr in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_422490889493_000 | computation | Reference Data From Materials Project: {formula:Na3Y(Si2O5)3,spaceGroup:Ccme,id:mp-14977} |
| RD_422496628440_000 | computation | Reference Data From Materials Project: {formula:Li3FeF6,spaceGroup:C2/c,id:mp-776627} |
| RD_422524936290_000 | computation | Reference Data From Materials Project: {formula:Na5VO4,spaceGroup:Pbca,id:mp-774963} |
| RD_422525162464_000 | computation | Reference Data From Materials Project: {formula:ThPS,spaceGroup:P4/nmm,id:mp-12876} |
| RD_422561955715_000 | computation | AlCu in AFLOW crystal prototype A2B_tI12_140_h_a (Khatyrkite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_422580026324_000 | computation | Reference Data From Materials Project: {formula:Ba10LiW7O30,spaceGroup:P3m1,id:mp-773964} |
| RD_422598368965_000 | computation | Reference Data From Materials Project: {formula:CaCo3(P2O7)2,spaceGroup:P2_1/c,id:mp-505175} |
| RD_422612457336_000 | computation | Reference Data From Materials Project: {formula:Rb2MnV2O7,spaceGroup:P4_2/mnm,id:mp-19472} |
| RD_422615447800_000 | computation | Reference Data From Materials Project: {formula:Ba4Ti2PtO10,spaceGroup:Cmce,id:mp-558894} |
| RD_422620443270_000 | computation | Reference Data From Materials Project: {formula:Rb3Pr2(NO3)9,spaceGroup:P4_332,id:mp-679928} |
| RD_422639579875_000 | computation | Reference Data From Materials Project: {formula:KNa3Al4(SiO4)4,spaceGroup:P1,id:mp-695074} |
| RD_422641022869_000 | computation | Reference Data From Materials Project: {formula:Li4NbV3O8,spaceGroup:C2/m,id:mp-769928} |
| RD_422674001367_000 | computation | Reference Data From Materials Project: {formula:KFeF4,spaceGroup:Cmcm,id:mp-558155} |
| RD_422686196771_000 | computation | Reference Data From Materials Project: {formula:Fe(BW)2,spaceGroup:P4/mbm,id:mp-613327} |
| RD_422688016233_000 | computation | Reference Data From Materials Project: {formula:TbSiCu,spaceGroup:P6_3/mmc,id:mp-5514} |
| RD_422689546187_000 | computation | Reference Data From Materials Project: {formula:Ag8S,spaceGroup:F-43m,id:mp-28963} |
| RD_422694246694_000 | computation | Reference Data From Materials Project: {formula:Li6Fe3Sb3O16,spaceGroup:Cm,id:mp-771508} |
| RD_422694260765_000 | computation | Reference Data From Materials Project: {formula:Cu4H24C13N7Cl,spaceGroup:Cc,id:mp-691038} |
| RD_422704591155_000 | computation | Reference Data From Materials Project: {formula:CoH12SO10,spaceGroup:C2/c,id:mp-745190} |
| RD_422739355874_000 | computation | Reference Data From Materials Project: {formula:Yb(SiPt)2,spaceGroup:I4/mmm,id:mp-4936} |
| RD_422747632860_000 | computation | Reference Data From Materials Project: {formula:Sn(PbO2)2,spaceGroup:P4_2/mbc,id:mp-22467} |
| RD_422777136853_000 | computation | Reference Data From Materials Project: {formula:KAl11O17,spaceGroup:R3m,id:mp-760755} |
| RD_422788241702_000 | computation | Reference Data From Materials Project: {formula:LaMn3Ni2,spaceGroup:P6/mmm,id:mp-16857} |
| RD_422805074453_000 | computation | Reference Data From Materials Project: {formula:MnTePd,spaceGroup:F-43m,id:mp-22792} |
| RD_422825220614_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P2_1/c,id:mp-763004} |
| RD_422827112085_000 | computation | Reference Data From Materials Project: {formula:Li2MnP4(H4O5)4,spaceGroup:P2_1/c,id:mp-762848} |
| RD_422837493295_000 | computation | Reference Data From Materials Project: {formula:K(MoO2)4,spaceGroup:P4/n,id:mp-650817} |
| RD_422863875738_000 | computation | Reference Data From Materials Project: {formula:CeU5O12,spaceGroup:C2/m,id:mp-753493} |
| RD_422910676777_000 | computation | Reference Data From Materials Project: {formula:K3Nb6VO19,spaceGroup:P-62m,id:mp-579728} |
| RD_422911702562_000 | computation | Reference Data From Materials Project: {formula:Cd4B6O13,spaceGroup:I-43m,id:mp-755260} |
| RD_422919049899_000 | computation | Reference Data From Materials Project: {formula:Er10W2O21,spaceGroup:Pbna,id:mp-578771} |
| RD_422925009947_000 | computation | Reference Data From Materials Project: {formula:KNbS2,spaceGroup:P6_3/mmc,id:mp-7938} |
| RD_422929887055_000 | computation | Reference Data From Materials Project: {formula:GeS,spaceGroup:Pmcn,id:mp-2242} |
| RD_422946754542_000 | computation | HN in AFLOW crystal prototype AB_oP32_53_2i_abegh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_422961557155_000 | computation | Reference Data From Materials Project: {formula:LiAlAs2O7,spaceGroup:C2,id:mp-547017} |
| RD_422967449481_000 | computation | Reference Data From Materials Project: {formula:Li4NiSn3(PO4)4,spaceGroup:Pm,id:mp-776804} |
| RD_422978258876_000 | computation | Reference Data From Materials Project: {formula:Yb2Ru2O7,spaceGroup:Fd-3m,id:mp-22259} |
| RD_422998298250_000 | computation | Reference Data From Materials Project: {formula:Fe3SnC,spaceGroup:Pm-3m,id:mp-21850} |
| RD_423014033267_000 | computation | Reference Data From Materials Project: {formula:BaSrCuCO4,spaceGroup:P1,id:mp-677647} |
| RD_423029569250_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_423033307285_000 | computation | Reference Data From Materials Project: {formula:Na3MnF6,spaceGroup:P2_1/c,id:mp-561200} |
| RD_423057741298_000 | computation | Reference Data From Materials Project: {formula:Fe2PO5,spaceGroup:I4_1/amd,id:mp-18830} |
| RD_423058840546_000 | computation | Reference Data From Materials Project: {formula:Nd3CuGeSe7,spaceGroup:P6_3,id:mp-568954} |
| RD_423079366687_000 | computation | Reference Data From Materials Project: {formula:Cs7Np3(Cl2O)6,spaceGroup:I-43d,id:mp-585476} |
| RD_423087292301_000 | computation | Reference Data From Materials Project: {formula:SmTl(WO4)2,spaceGroup:C2/c,id:mp-510276} |
| RD_423087359272_000 | computation | Reference Data From Materials Project: {formula:HfMo2Se8(Cl7O)2,spaceGroup:P2_1/c,id:mp-629742} |
| RD_423087739577_000 | computation | Reference Data From Materials Project: {formula:Mn3F10,spaceGroup:P-1,id:mp-765801} |
| RD_423090020753_000 | computation | Reference Data From Materials Project: {formula:YH3,spaceGroup:P6_3/mmc,id:mp-24513} |
| RD_423097089197_000 | computation | Ge in AFLOW crystal prototype A_tP12_96_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_423130238452_000 | computation | Reference Data From Materials Project: {formula:BiPd2Pb,spaceGroup:Cmc2_1,id:mp-568476} |
| RD_423138193637_000 | computation | Reference Data From Materials Project: {formula:Ba2LiN,spaceGroup:P4_2/nmc,id:mp-605860} |
| RD_423150513057_000 | computation | Reference Data From Materials Project: {formula:NaB(H4O3)2,spaceGroup:P-1,id:mp-696849} |
| RD_423182444628_000 | computation | Reference Data From Materials Project: {formula:TmMnGe,spaceGroup:Pmnb,id:mp-20114} |
| RD_423201232794_000 | computation | Reference Data From Materials Project: {formula:AlSiTe3,spaceGroup:P-31m,id:mp-31220} |
| RD_423207948197_000 | computation | Reference Data From Materials Project: {formula:LiMnH4(SO5)2,spaceGroup:P2_1,id:mp-771543} |
| RD_423208584610_000 | computation | Reference Data From Materials Project: {formula:Ce3In,spaceGroup:Pm-3m,id:mp-20984} |
| RD_423219034724_000 | computation | Reference Data From Materials Project: {formula:Ti9ZnS16,spaceGroup:Pc,id:mp-531696} |
| RD_423219373480_000 | computation | Reference Data From Materials Project: {formula:KMnF3,spaceGroup:P4/mbm,id:mp-565920} |
| RD_423241231862_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:C2,id:mp-775805} |
| RD_423245073128_000 | computation | Reference Data From Materials Project: {formula:H9BrO4,spaceGroup:P2_1,id:mp-625614} |
| RD_423247453370_000 | computation | Reference Data From Materials Project: {formula:Ce4C2Br5,spaceGroup:Immm,id:mp-574262} |
| RD_423252118300_000 | computation | Reference Data From Materials Project: {formula:ReNCl4O3,spaceGroup:P2_1/c,id:mp-647116} |
| RD_423257582019_000 | computation | Reference Data From Materials Project: {formula:Ce13Zn58,spaceGroup:P6_3/mmc,id:mp-568360} |
| RD_423258150497_000 | computation | Reference Data From Materials Project: {formula:LiGdO2,spaceGroup:I4_1/amd,id:mp-754204} |
| RD_423258408343_000 | computation | Reference Data From Materials Project: {formula:Be2Mo,spaceGroup:P6_3/mmc,id:mp-1677} |
| RD_423267709604_000 | computation | Reference Data From Materials Project: {formula:Li4UC3O11,spaceGroup:P-3c1,id:mp-935267} |
| RD_423277100749_000 | computation | Reference Data From Materials Project: {formula:CsAlF4,spaceGroup:P-62m,id:mp-554899} |
| RD_423289451898_000 | computation | Reference Data From Materials Project: {formula:SrMnO3,spaceGroup:P6_3/mmc,id:mp-19001} |
| RD_423292102937_000 | computation | Reference Data From Materials Project: {formula:LiIr,spaceGroup:P-6m2,id:mp-279} |
| RD_423301457779_000 | computation | Reference Data From Materials Project: {formula:Li2PbO3,spaceGroup:C2/c,id:mp-22450} |
| RD_423321951391_000 | computation | Reference Data From Materials Project: {formula:ZrInAu,spaceGroup:F-43m,id:mp-961693} |
| RD_423324455905_000 | computation | Reference Data From Materials Project: {formula:Yb2MgSe4,spaceGroup:Fd-3m,id:mp-15804} |
| RD_423340704371_000 | computation | Reference Data From Materials Project: {formula:Ca3CdO4,spaceGroup:Cmmm,id:mp-755287} |
| RD_423404665735_000 | computation | Reference Data From Materials Project: {formula:Al2Hg3Cl8,spaceGroup:P2_1/c,id:mp-27346} |
| RD_423410710465_000 | computation | Reference Data From Materials Project: {formula:BaH4(IO)2,spaceGroup:C2/c,id:mp-24090} |
| RD_423440741249_000 | computation | Reference Data From Materials Project: {formula:LiPd,spaceGroup:Pm-3m,id:mp-2743} |
| RD_423454760288_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_423485373515_000 | computation | Reference Data From Materials Project: {formula:Sn4Sb6S13,spaceGroup:C2/m,id:mp-684021} |
| RD_423500827983_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:Pnam,id:mp-754672} |
| RD_423501559831_000 | computation | Reference Data From Materials Project: {formula:Ca7Ge,spaceGroup:Fm-3m,id:mp-10008} |
| RD_423508672855_000 | computation | Reference Data From Materials Project: {formula:Rb2NaNiF6,spaceGroup:Fm-3m,id:mp-556353} |
| RD_423509700962_000 | computation | Reference Data From Materials Project: {formula:LiMg2Ga,spaceGroup:Fm-3m,id:mp-30648} |
| RD_423519063671_000 | computation | Reference Data From Materials Project: {formula:MnCo2Si,spaceGroup:Fm-3m,id:mp-4492} |
| RD_423533427622_000 | computation | Reference Data From Materials Project: {formula:MgMo3S4,spaceGroup:P-1,id:mp-677217} |
| RD_423534520942_000 | computation | Reference Data From Materials Project: {formula:LiSiBiO4,spaceGroup:P6_3,id:mp-757883} |
| RD_423536620722_000 | computation | Reference Data From Materials Project: {formula:BaSi3SnO9,spaceGroup:P-6c2,id:mp-18502} |
| RD_423561577529_000 | computation | Reference Data From Materials Project: {formula:LiIn,spaceGroup:Fd-3m,id:mp-22460} |
| RD_423607185880_000 | computation | FLi 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_423608834244_000 | computation | Reference Data From Materials Project: {formula:Ca2Fe3Sb(PO4)6,spaceGroup:R3,id:mp-743583} |
| RD_423637091372_000 | computation | Reference Data From Materials Project: {formula:Li2CoP2O7,spaceGroup:P-1,id:mp-697726} |
| RD_423663773095_000 | computation | Reference Data From Materials Project: {formula:K2Ga2B2O7,spaceGroup:P321,id:mp-561525} |
| RD_423664022854_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P2_1/c,id:mp-540255} |
| RD_423679439915_000 | computation | Reference Data From Materials Project: {formula:Li2VGaO4,spaceGroup:P-1,id:mp-770981} |
| RD_423691368464_000 | computation | Reference Data From Materials Project: {formula:Mg3Ru2,spaceGroup:P4_132,id:mp-625} |
| RD_423701436097_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_423706412351_000 | computation | Reference Data From Materials Project: {formula:Li3VF5,spaceGroup:P2_1/c,id:mp-762797} |
| RD_423714978751_000 | computation | Reference Data From Materials Project: {formula:Be3P2,spaceGroup:Ia3,id:mp-567841} |
| RD_423741691779_000 | computation | Reference Data From Materials Project: {formula:NiH12(ClO3)2,spaceGroup:C2/m,id:mp-25107} |
| RD_423758750409_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:Pnma,id:mp-761979} |
| RD_423768767485_000 | computation | Reference Data From Materials Project: {formula:V2O3F,spaceGroup:P-1,id:mp-763975} |
| RD_423770647517_000 | computation | Reference Data From Materials Project: {formula:Li3Co(NiO3)2,spaceGroup:C2/m,id:mp-771783} |
| RD_423774579448_000 | computation | Reference Data From Materials Project: {formula:Na2Si3CuO8,spaceGroup:P2_1/c,id:mp-557123} |
| RD_423791828046_000 | computation | Reference Data From Materials Project: {formula:HgTe,spaceGroup:Fm-3m,id:mp-1811} |
| RD_423803951618_000 | computation | Reference Data From Materials Project: {formula:AlBiO3,spaceGroup:Pm-3m,id:mp-23080} |
| RD_423808311544_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3O6,spaceGroup:Fddd,id:mp-758089} |
| RD_423810655110_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3SnO8,spaceGroup:P6_3mc,id:mp-771832} |
| RD_423836463529_000 | computation | Reference Data From Materials Project: {formula:Ca(Pr2Se3)4,spaceGroup:Cc,id:mp-38347} |
| RD_423884988997_000 | computation | Reference Data From Materials Project: {formula:Lu2AgOs,spaceGroup:Fm-3m,id:mp-866147} |
| RD_423891904957_000 | computation | Reference Data From Materials Project: {formula:Li3MnF6,spaceGroup:C2/c,id:mp-763801} |
| RD_423921215704_000 | computation | Reference Data From Materials Project: {formula:Cd4As2I3,spaceGroup:Pa3,id:mp-27528} |
| RD_423926992292_000 | computation | Reference Data From Materials Project: {formula:GaP,spaceGroup:Imm2,id:mp-971648} |
| RD_423934272454_000 | computation | Reference Data From Materials Project: {formula:MgAs2(XeF9)2,spaceGroup:P2_1/c,id:mp-554686} |
| RD_423935382447_000 | computation | Reference Data From Materials Project: {formula:Ge,spaceGroup:Fd-3m,id:mp-32} |
| RD_423942963916_000 | computation | Reference Data From Materials Project: {formula:Ca2PI,spaceGroup:R-3m,id:mp-23040} |
| RD_423943053529_000 | computation | FeSi in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_423946276626_000 | computation | Reference Data From Materials Project: {formula:La2NiO4,spaceGroup:I4/mmm,id:mp-25091} |
| RD_423967350784_000 | computation | Reference Data From Materials Project: {formula:GaH36C12S6(IO2)3,spaceGroup:R-3,id:mp-24280} |
| RD_423968954765_000 | computation | Reference Data From Materials Project: {formula:SmRhO3,spaceGroup:Pbnm,id:mp-3317} |
| RD_423984104435_000 | computation | Reference Data From Materials Project: {formula:Rb5Zr4F21,spaceGroup:P2_1,id:mp-27316} |
| RD_424015370793_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3NiO8,spaceGroup:P2/m,id:mp-769743} |
| RD_424027179063_000 | computation | Reference Data From Materials Project: {formula:CaSn2F6,spaceGroup:P-1,id:mp-30146} |
| RD_424032978176_000 | computation | Reference Data From Materials Project: {formula:TbCs2NaCl6,spaceGroup:Fm-3m,id:mp-568670} |
| RD_424039748479_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P2_13,id:mp-766734} |
| RD_424041957440_000 | computation | Reference Data From Materials Project: {formula:SrAlGe,spaceGroup:P-6m2,id:mp-13311} |
| RD_424049105200_000 | computation | Reference Data From Materials Project: {formula:Cu3SbS4,spaceGroup:Fm-3m,id:mp-649627} |
| RD_424057859533_000 | computation | Reference Data From Materials Project: {formula:V2NiO6,spaceGroup:C2/c,id:mp-771872} |
| RD_424100277039_000 | computation | CoTi 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_424108149522_000 | computation | Reference Data From Materials Project: {formula:BaPrO3,spaceGroup:Pnam,id:mp-34694} |
| RD_424108810530_000 | computation | Reference Data From Materials Project: {formula:MnAlFe2,spaceGroup:Fm-3m,id:mp-31185} |
| RD_424120241973_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_765038830583_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_765038830583_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_424123020785_000 | computation | Reference Data From Materials Project: {formula:Na4I2O,spaceGroup:I4/mmm,id:mp-22937} |
| RD_424132666283_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_424133032556_000 | computation | Reference Data From Materials Project: {formula:NaYS2,spaceGroup:R-3m,id:mp-10226} |
| RD_424173723389_000 | computation | Reference Data From Materials Project: {formula:LiMn2F5,spaceGroup:P2_1/c,id:mp-778715} |
| RD_424190743315_000 | computation | InN 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_424198083603_000 | computation | Reference Data From Materials Project: {formula:Mg3Si2H4O9,spaceGroup:P6_3cm,id:mp-24097} |
| RD_424205884296_000 | computation | Reference Data From Materials Project: {formula:UFe3B2,spaceGroup:P6/mmm,id:mp-10065} |
| RD_424207176360_000 | computation | Reference Data From Materials Project: {formula:Pb2OF2,spaceGroup:P4_2/nmc,id:mp-27355} |
| RD_424209141542_000 | computation | Reference Data From Materials Project: {formula:Zr6FeTe2,spaceGroup:P-62m,id:mp-9381} |
| RD_424235360289_000 | computation | Reference Data From Materials Project: {formula:Cs2CoO3,spaceGroup:Cmce,id:mp-547887} |
| RD_424239451269_000 | computation | Reference Data From Materials Project: {formula:CsNiPdF5,spaceGroup:Imcm,id:mp-560600} |
| RD_424244096657_000 | computation | Reference Data From Materials Project: {formula:Li2FeP4(H4O5)4,spaceGroup:P2_1/c,id:mp-763722} |
| RD_424256105849_000 | computation | Reference Data From Materials Project: {formula:ZrAgB,spaceGroup:F-43m,id:mp-961701} |
| RD_424271896376_000 | computation | Reference Data From Materials Project: {formula:CeOs2,spaceGroup:Fd-3m,id:mp-2098} |
| RD_424275422654_000 | computation | Reference Data From Materials Project: {formula:Si,spaceGroup:P6_3/mmc,id:mp-165} |
| RD_424287404089_000 | computation | Reference Data From Materials Project: {formula:Tm2CoIr,spaceGroup:Fm-3m,id:mp-865309} |
| RD_424288885070_000 | computation | Reference Data From Materials Project: {formula:Te,spaceGroup:Pm-3m,id:mp-10654} |
| RD_424293535709_000 | computation | Reference Data From Materials Project: {formula:SnRuW,spaceGroup:F-43m,id:mp-631387} |
| RD_424312967093_000 | computation | Reference Data From Materials Project: {formula:HfSbRu,spaceGroup:F-43m,id:mp-31456} |
| RD_424327608923_000 | computation | Reference Data From Materials Project: {formula:K2LiAlH6,spaceGroup:Fm-3m,id:mp-24411} |
| RD_424328664671_000 | computation | Reference Data From Materials Project: {formula:La4CoO8,spaceGroup:Cmmm,id:mp-25479} |
| RD_424331321312_000 | computation | Reference Data From Materials Project: {formula:VNiSb,spaceGroup:F-43m,id:mp-505599} |
| RD_424334128448_000 | computation | Reference Data From Materials Project: {formula:Al(CoSi)2,spaceGroup:P-3m1,id:mp-10010} |
| RD_424353488513_000 | computation | Reference Data From Materials Project: {formula:BHO2,spaceGroup:P-43n,id:mp-721851} |
| RD_424364024429_000 | computation | Reference Data From Materials Project: {formula:NbCo2,spaceGroup:Fd-3m,id:mp-670} |
| RD_424412909309_000 | computation | Reference Data From Materials Project: {formula:GaSe,spaceGroup:P6_3mc,id:mp-568263} |
| RD_424423132289_000 | computation | Reference Data From Materials Project: {formula:Mg2SiO4,spaceGroup:I4/mmm,id:mp-7983} |
| RD_424452163873_000 | computation | Reference Data From Materials Project: {formula:LiVF3,spaceGroup:P2_13,id:mp-777551} |
| RD_424459113558_000 | computation | Reference Data From Materials Project: {formula:ScFeO3,spaceGroup:P6_3cm,id:mp-771123} |
| RD_424468426425_000 | computation | Reference Data From Materials Project: {formula:La4Ti9O24,spaceGroup:Fddd,id:mp-560383} |
| RD_424473324522_000 | computation | Reference Data From Materials Project: {formula:Na4CoO3,spaceGroup:Cc,id:mp-18762} |
| RD_424479352442_000 | computation | Reference Data From Materials Project: {formula:TmSnRu2,spaceGroup:Fm-3m,id:mp-865249} |
| RD_424502548663_000 | computation | Reference Data From Materials Project: {formula:MgCuAs,spaceGroup:P4/nmm,id:mp-4083} |
| RD_424508471531_000 | computation | Reference Data From Materials Project: {formula:Rb,spaceGroup:Im-3m,id:mp-70} |
| RD_424512562740_000 | computation | FI in AFLOW crystal prototype A5B_mC120_15_e12f_e2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_424517560086_000 | computation | HgSe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_424537021663_000 | computation | C in AFLOW crystal prototype A_cF240_202_h2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_424556894472_000 | computation | Reference Data From Materials Project: {formula:K3HPtS2(ClO3)2,spaceGroup:Cmc2_1,id:mp-706983} |
| RD_424574861672_000 | computation | Reference Data From Materials Project: {formula:LiAs,spaceGroup:P2_1/c,id:mp-7943} |
| RD_424582451810_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-765045} |
| RD_424589028936_000 | computation | Reference Data From Materials Project: {formula:LiTiSi3O8,spaceGroup:P-1,id:mp-766251} |
| RD_424634479554_000 | computation | Reference Data From Materials Project: {formula:TiReTc2,spaceGroup:Fm-3m,id:mp-865665} |
| RD_424642407532_000 | computation | Reference Data From Materials Project: {formula:K2PbO3,spaceGroup:P6_3/mcm,id:mp-561277} |
| RD_424651636379_000 | computation | Reference Data From Materials Project: {formula:Sb,spaceGroup:Pm-3m,id:mp-133} |
| RD_424659962150_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_424667387648_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ir, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-101) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_424669722830_000 | computation | Reference Data From Materials Project: {formula:NbFeO4,spaceGroup:P2,id:mp-37509} |
| RD_424679548322_000 | computation | Reference Data From Materials Project: {formula:Ce4Sn25Pt12,spaceGroup:Im3,id:mp-640776} |
| RD_424691472751_000 | computation | Reference Data From Materials Project: {formula:VOF2,spaceGroup:P-1,id:mp-781503} |
| RD_424704306127_000 | computation | Reference Data From Materials Project: {formula:Sn2P2O7,spaceGroup:P-1,id:mp-753979} |
| RD_424711518635_000 | computation | Reference Data From Materials Project: {formula:TiNbO4,spaceGroup:Cm,id:mp-756350} |
| RD_424711537834_000 | computation | Reference Data From Materials Project: {formula:AcInTe2,spaceGroup:Fm-3m,id:mp-867112} |
| RD_424715127232_000 | computation | Reference Data From Materials Project: {formula:Fe3O5F,spaceGroup:C2mm,id:mp-780550} |
| RD_424723399534_000 | computation | Reference Data From Materials Project: {formula:DyPtF7,spaceGroup:P2_1/c,id:mp-17160} |
| RD_424767195023_000 | computation | Reference Data From Materials Project: {formula:B2O3,spaceGroup:P3_121,id:mp-306} |
| RD_424782075334_000 | computation | Reference Data From Materials Project: {formula:HgH2C6(NCl2)2,spaceGroup:P2_1/c,id:mp-698360} |
| RD_424792153762_000 | computation | Reference Data From Materials Project: {formula:BaPt5,spaceGroup:P6/mmm,id:mp-811} |
| RD_424799546935_000 | computation | Reference Data From Materials Project: {formula:Li5Cu(PO4)2,spaceGroup:P1,id:mp-780392} |
| RD_424803256191_000 | computation | Reference Data From Materials Project: {formula:Rb4SnSb6,spaceGroup:P-3,id:mp-505490} |
| RD_424807523186_000 | computation | Reference Data From Materials Project: {formula:Rb3TaS4,spaceGroup:Pnam,id:mp-17220} |
| RD_424809323847_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:Cc,id:mp-851070} |
| RD_424817123098_000 | computation | Reference Data From Materials Project: {formula:Sc2Ni2Sn,spaceGroup:P4/mbm,id:mp-3363} |
| RD_424824000830_000 | computation | Cr in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_424880428201_000 | computation | Reference Data From Materials Project: {formula:Na3PaF8,spaceGroup:I4/mmm,id:mp-27478} |
| RD_424887266771_000 | computation | Reference Data From Materials Project: {formula:Ba5Ru2Cl2O9,spaceGroup:Pmcn,id:mp-556954} |
| RD_424887343319_000 | computation | Reference Data From Materials Project: {formula:Na4Ce(As2O7)2,spaceGroup:P4/ncc,id:mp-561448} |
| RD_424909469877_000 | computation | Reference Data From Materials Project: {formula:La6Mg22Al,spaceGroup:Fm-3m,id:mp-640898} |
| RD_424911515633_000 | computation | Reference Data From Materials Project: {formula:BaLa2O4,spaceGroup:Fd-3m,id:mp-755558} |
| RD_424916240920_000 | computation | Reference Data From Materials Project: {formula:U4S3,spaceGroup:Pm-3m,id:mp-21063} |
| RD_424921572478_000 | computation | Reference Data From Materials Project: {formula:Cs2SnBr6,spaceGroup:Fm-3m,id:mp-641923} |
| RD_424924851600_000 | computation | Reference Data From Materials Project: {formula:LiV2P4(HO8)2,spaceGroup:P1,id:mp-850766} |
| RD_424949773326_000 | computation | Reference Data From Materials Project: {formula:V2Cu2O7,spaceGroup:P-1,id:mp-687096} |
| RD_424956033354_000 | computation | Reference Data From Materials Project: {formula:Li8TiMn3O12,spaceGroup:P2,id:mp-767679} |
| RD_424960538190_000 | computation | Reference Data From Materials Project: {formula:Sn5(W4O11)2,spaceGroup:P6_3/m,id:mp-566443} |
| RD_424971051169_000 | computation | Reference Data From Materials Project: {formula:Sr7Au3,spaceGroup:P6_3mc,id:mp-30422} |
| RD_424976610381_000 | computation | Reference Data From Materials Project: {formula:La3InS6,spaceGroup:P22_12_1,id:mp-540877} |
| RD_424989757874_000 | computation | Reference Data From Materials Project: {formula:Na3CrH10C6O17,spaceGroup:C2/c,id:mp-744027} |
| RD_424999083514_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe(BO3)4,spaceGroup:P1,id:mp-779789} |
| RD_425010384863_000 | computation | Reference Data From Materials Project: {formula:Be3P2,spaceGroup:Ia3,id:mp-567841} |
| RD_425027224427_000 | computation | Reference Data From Materials Project: {formula:Pr3Si6N11,spaceGroup:P4bm,id:mp-16929} |
| RD_425030250320_000 | computation | Reference Data From Materials Project: {formula:CsDyO2,spaceGroup:P6_3/mmc,id:mp-754138} |
| RD_425046874021_000 | computation | Reference Data From Materials Project: {formula:YbAs,spaceGroup:Fm-3m,id:mp-600} |
| RD_425052908964_000 | computation | Reference Data From Materials Project: {formula:Li9Ni23O32,spaceGroup:P1,id:mp-698630} |
| RD_425071385576_000 | computation | Reference Data From Materials Project: {formula:LiSnPO4,spaceGroup:Pn2_1a,id:mp-757945} |
| RD_425073336880_000 | computation | Reference Data From Materials Project: {formula:ScCo2Sn,spaceGroup:Fm-3m,id:mp-3791} |
| RD_425073734141_000 | computation | Reference Data From Materials Project: {formula:V3OF11,spaceGroup:P1,id:mp-779357} |
| RD_425080913213_000 | computation | Reference Data From Materials Project: {formula:Li3VPCO7,spaceGroup:P1,id:mp-767903} |
| RD_425084341980_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_011737928265_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_011737928265_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_425093863729_000 | computation | Reference Data From Materials Project: {formula:BaSi2Cu2O7,spaceGroup:Pnam,id:mp-22407} |
| RD_425123854011_000 | computation | Reference Data From Materials Project: {formula:CoSn,spaceGroup:P6/mmm,id:mp-20536} |
| RD_425128686371_000 | computation | Reference Data From Materials Project: {formula:HfI4,spaceGroup:Pa3,id:mp-567273} |
| RD_425130116004_000 | computation | Reference Data From Materials Project: {formula:KPF6,spaceGroup:Pa3,id:mp-18684} |
| RD_425141694478_000 | computation | Reference Data From Materials Project: {formula:CsH,spaceGroup:Pm-3m,id:mp-632319} |
| RD_425143444310_000 | computation | Reference Data From Materials Project: {formula:USnRu,spaceGroup:P-62m,id:mp-19811} |
| RD_425160107209_000 | computation | Reference Data From Materials Project: {formula:H12RhC8NO6,spaceGroup:Pmcn,id:mp-555813} |
| RD_425181142509_000 | computation | Reference Data From Materials Project: {formula:NaFe(PO3)3,spaceGroup:P2_12_12_1,id:mp-764111} |
| RD_425225911595_000 | computation | Reference Data From Materials Project: {formula:CaAl2Si4(H2O7)2,spaceGroup:C2/m,id:mp-706640} |
| RD_425237079388_000 | computation | Reference Data From Materials Project: {formula:CeTl5Ni2(NO2)12,spaceGroup:Pn3,id:mp-565250} |
| RD_425244309365_000 | computation | Reference Data From Materials Project: {formula:Pm2IrRh,spaceGroup:Fm-3m,id:mp-863722} |
| RD_425246711842_000 | computation | Reference Data From Materials Project: {formula:LiFe2(SiO4)2,spaceGroup:P2,id:mp-780871} |
| RD_425272829150_000 | computation | Reference Data From Materials Project: {formula:K2ZnH12(SO7)2,spaceGroup:P2_1/c,id:mp-655078} |
| RD_425293235708_000 | computation | Reference Data From Materials Project: {formula:Si3(BiO3)4,spaceGroup:I-43d,id:mp-23331} |
| RD_425300294803_000 | computation | Reference Data From Materials Project: {formula:Rb2LiVO4,spaceGroup:Cmc2_1,id:mp-19123} |
| RD_425320283824_000 | computation | Reference Data From Materials Project: {formula:BaCa(CO3)2,spaceGroup:P321,id:mp-556458} |
| RD_425321435458_000 | computation | Reference Data From Materials Project: {formula:U2Si(H2O5)2,spaceGroup:Fddd,id:mp-23994} |
| RD_425336813279_000 | computation | Reference Data From Materials Project: {formula:Sr,spaceGroup:Im-3m,id:mp-95} |
| RD_425339359711_000 | computation | Reference Data From Materials Project: {formula:Li4V7(PO4)6,spaceGroup:Cm,id:mp-763426} |
| RD_425374348506_000 | computation | Reference Data From Materials Project: {formula:BaVSe3,spaceGroup:Cmc2_1,id:mp-676597} |
| RD_425393023395_000 | computation | Reference Data From Materials Project: {formula:InOF,spaceGroup:Fddd,id:mp-27175} |
| RD_425396132183_000 | computation | Reference Data From Materials Project: {formula:FeSO4,spaceGroup:Pcmn,id:mp-19254} |
| RD_425400054469_000 | computation | Reference Data From Materials Project: {formula:TbMg2,spaceGroup:P6_3/mmc,id:mp-11497} |
| RD_425404343632_000 | computation | Reference Data From Materials Project: {formula:CsNa2H4Cl3O2,spaceGroup:P1,id:mp-721697} |
| RD_425432788608_000 | computation | Reference Data From Materials Project: {formula:TbK2RbV2O8,spaceGroup:P-3m1,id:mp-19428} |
| RD_425463867880_000 | computation | Reference Data From Materials Project: {formula:NaCa2Si3HO9,spaceGroup:P-1,id:mp-23792} |
| RD_425489545290_000 | computation | Reference Data From Materials Project: {formula:Mg3Hg,spaceGroup:R32,id:mp-569103} |
| RD_425512351753_000 | computation | Reference Data From Materials Project: {formula:LiNi6O7,spaceGroup:P-1,id:mp-767653} |
| RD_425517047760_000 | computation | Reference Data From Materials Project: {formula:Li2VPO5,spaceGroup:Pnm2_1,id:mp-780926} |
| RD_425560714718_000 | computation | Reference Data From Materials Project: {formula:Dy3PbC,spaceGroup:Pm-3m,id:mp-19818} |
| RD_425564310873_000 | computation | Reference Data From Materials Project: {formula:LaMgSi2,spaceGroup:I4_1/amd,id:mp-568173} |
| RD_425567905629_000 | computation | Reference Data From Materials Project: {formula:RbMnF4,spaceGroup:P2_1/c,id:mp-553981} |
| RD_425569143374_000 | computation | Reference Data From Materials Project: {formula:Rb2NaCoF6,spaceGroup:Fm-3m,id:mp-559712} |
| RD_425570067600_000 | computation | Reference Data From Materials Project: {formula:V2CdO6,spaceGroup:C2/m,id:mp-561909} |
| RD_425587046720_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:P2_1/c,id:mp-765329} |
| RD_425602350634_000 | computation | Reference Data From Materials Project: {formula:Dy4Sb3,spaceGroup:I-43d,id:mp-1927} |
| RD_425621275844_000 | computation | Reference Data From Materials Project: {formula:Na2H5RuN5O12,spaceGroup:C2/m,id:mp-707508} |
| RD_425621276977_000 | computation | Reference Data From Materials Project: {formula:TmThTc2,spaceGroup:Fm-3m,id:mp-865251} |
| RD_425633184568_000 | computation | Reference Data From Materials Project: {formula:MgSiO3,spaceGroup:Pcab,id:mp-556940} |
| RD_425634455934_000 | computation | CdTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_425642303614_000 | computation | Reference Data From Materials Project: {formula:LuAgPb,spaceGroup:P-62m,id:mp-16747} |
| RD_425657785649_000 | computation | Reference Data From Materials Project: {formula:HoN,spaceGroup:Fm-3m,id:mp-883} |
| RD_425674665018_000 | computation | Reference Data From Materials Project: {formula:Sc3IrC4,spaceGroup:C2/m,id:mp-570074} |
| RD_425693493773_000 | computation | Reference Data From Materials Project: {formula:Ba5Al2Ge7,spaceGroup:C2/m,id:mp-570390} |
| RD_425713051311_000 | computation | Reference Data From Materials Project: {formula:Li4Mn7O12,spaceGroup:P1,id:mp-762419} |
| RD_425735611282_000 | computation | Reference Data From Materials Project: {formula:Al12Mo,spaceGroup:Im3,id:mp-550} |
| RD_425736591930_000 | computation | Reference Data From Materials Project: {formula:NdCu(MoO4)2,spaceGroup:Pcab,id:mp-566142} |
| RD_425754977329_000 | computation | Reference Data From Materials Project: {formula:Mn4TeO8,spaceGroup:C2/m,id:mp-764420} |
| RD_425788093004_000 | computation | Reference Data From Materials Project: {formula:PtO2,spaceGroup:P6_3mc,id:mp-7868} |
| RD_425795782663_000 | computation | Reference Data From Materials Project: {formula:Ca(GeIr)2,spaceGroup:I4/mmm,id:mp-16259} |
| RD_425812500419_000 | computation | Reference Data From Materials Project: {formula:Cs2Ni(NO3)4,spaceGroup:P-1,id:mp-624571} |
| RD_425819445439_000 | computation | Reference Data From Materials Project: {formula:KPb2,spaceGroup:P6_3/mmc,id:mp-21170} |
| RD_425822636378_000 | computation | Reference Data From Materials Project: {formula:Pr2B3Cl,spaceGroup:P6_3/mmc,id:mp-567730} |
| RD_425851423014_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3TeO8,spaceGroup:P6_3mc,id:mp-772379} |
| RD_425856800973_000 | computation | Reference Data From Materials Project: {formula:TbSr2IrO6,spaceGroup:P2_1/c,id:mp-6362} |
| RD_425878202192_000 | computation | Reference Data From Materials Project: {formula:Mn2V3Cr(PO4)6,spaceGroup:R3,id:mp-769568} |
| RD_425879454906_000 | computation | Reference Data From Materials Project: {formula:SrCu2SnS4,spaceGroup:P3_121,id:mp-16988} |
| RD_425885095303_000 | computation | Reference Data From Materials Project: {formula:ErInPt,spaceGroup:P-62m,id:mp-3526} |
| RD_425911413775_000 | computation | Reference Data From Materials Project: {formula:V5Sn(PO4)6,spaceGroup:R3,id:mp-790062} |
| RD_425916394397_000 | computation | Reference Data From Materials Project: {formula:HoGeRu,spaceGroup:Pmnb,id:mp-22041} |
| RD_425917447938_000 | computation | Reference Data From Materials Project: {formula:YNiBC,spaceGroup:P4/nmm,id:mp-612670} |
| RD_425935170644_000 | computation | Reference Data From Materials Project: {formula:Fe3O5F,spaceGroup:P-1,id:mp-851260} |
| RD_425946882408_000 | computation | Reference Data From Materials Project: {formula:Li5V2Ni3O10,spaceGroup:P-1,id:mp-781051} |
| RD_425951281907_000 | computation | Ru in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_425966575187_000 | computation | Pb in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_425972747380_000 | computation | Reference Data From Materials Project: {formula:Li5Mn3Cr2O10,spaceGroup:P1,id:mp-763907} |
| RD_425988163544_000 | computation | Reference Data From Materials Project: {formula:Na2B4O7,spaceGroup:P-1,id:mp-17941} |
| RD_425994942112_000 | computation | Reference Data From Materials Project: {formula:NbCrCo,spaceGroup:F-43m,id:mp-631299} |
| RD_426007325722_000 | computation | Reference Data From Materials Project: {formula:LiH2ClO,spaceGroup:Cmcm,id:mp-760502} |
| RD_426008720223_000 | computation | Reference Data From Materials Project: {formula:Na2CdSn,spaceGroup:P6_3/mmc,id:mp-30492} |
| RD_426015661130_000 | computation | Reference Data From Materials Project: {formula:MgCu4Sn,spaceGroup:F-43m,id:mp-3676} |
| RD_426025228177_000 | computation | Reference Data From Materials Project: {formula:Lu2AgHg,spaceGroup:Fm-3m,id:mp-865446} |
| RD_426034116503_000 | computation | Reference Data From Materials Project: {formula:ZrO2,spaceGroup:Pnam,id:mp-776386} |
| RD_426041007952_000 | computation | Reference Data From Materials Project: {formula:Ba3MgRu2O9,spaceGroup:P6_3/mmc,id:mp-6520} |
| RD_426062373699_000 | computation | Reference Data From Materials Project: {formula:NaLi2Bi,spaceGroup:Fm-3m,id:mp-865101} |
| RD_426102587587_000 | computation | Reference Data From Materials Project: {formula:Hg15(As2Cl3)4,spaceGroup:Pn2_1a,id:mp-685427} |
| RD_426107758783_000 | computation | Reference Data From Materials Project: {formula:Co6O5F7,spaceGroup:P1,id:mp-779961} |
| RD_426118299979_000 | computation | Reference Data From Materials Project: {formula:Cs2HfF6,spaceGroup:P-3m1,id:mp-13948} |
| RD_426163776851_000 | computation | Reference Data From Materials Project: {formula:LiYHg2,spaceGroup:Fm-3m,id:mp-867810} |
| RD_426168887603_000 | computation | Reference Data From Materials Project: {formula:BaPr2NiO5,spaceGroup:Immm,id:mp-18802} |
| RD_426175038645_000 | computation | Reference Data From Materials Project: {formula:LuCdRh2,spaceGroup:Fm-3m,id:mp-865796} |
| RD_426189440440_000 | computation | Reference Data From Materials Project: {formula:Co3SnC,spaceGroup:Pm-3m,id:mp-20679} |
| RD_426198525687_000 | computation | Reference Data From Materials Project: {formula:BiP(PbO2)4,spaceGroup:P-1,id:mp-581609} |
| RD_426204785779_000 | computation | Reference Data From Materials Project: {formula:Y2Fe14B,spaceGroup:P4_2/mnm,id:mp-5434} |
| RD_426207119295_000 | computation | Reference Data From Materials Project: {formula:Yb2PdAu,spaceGroup:Fm-3m,id:mp-864800} |
| RD_426225606274_000 | computation | Reference Data From Materials Project: {formula:SbRu,spaceGroup:Pmnb,id:mp-7565} |
| RD_426238369333_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_426261882322_000 | computation | Si in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_426273118282_000 | computation | Reference Data From Materials Project: {formula:Ba5Nd8Mn4O21,spaceGroup:I4/m,id:mp-19460} |
| RD_426280951188_000 | computation | AlPt in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_426285800591_000 | computation | Reference Data From Materials Project: {formula:V2Zn3TeO10,spaceGroup:P2_1/c,id:mp-565353} |
| RD_426295531545_000 | computation | Reference Data From Materials Project: {formula:KV3Cd4O12,spaceGroup:Cc,id:mp-566090} |
| RD_426308196895_000 | computation | Reference Data From Materials Project: {formula:Ti9O8,spaceGroup:P-1,id:mp-32544} |
| RD_426312513745_000 | computation | Reference Data From Materials Project: {formula:SnP,spaceGroup:I4mm,id:mp-7526} |
| RD_426344384406_000 | computation | Reference Data From Materials Project: {formula:FeNiPO5,spaceGroup:Pmnb,id:mp-542158} |
| RD_426358542304_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P1,id:mp-685036} |
| RD_426383657022_000 | computation | Reference Data From Materials Project: {formula:K2(TcS2)3,spaceGroup:C2/c,id:mp-541353} |
| RD_426386708932_000 | computation | Reference Data From Materials Project: {formula:FePHO5,spaceGroup:P-1,id:mp-767277} |
| RD_426392214131_000 | computation | Reference Data From Materials Project: {formula:EuGeO3,spaceGroup:Pm-3m,id:mp-865181} |
| RD_426400652910_000 | computation | Reference Data From Materials Project: {formula:Cr2CuTe4,spaceGroup:Fd-3m,id:mp-22625} |
| RD_426415328630_000 | computation | Reference Data From Materials Project: {formula:Li4MnF7,spaceGroup:C2/c,id:mp-767161} |
| RD_426415450236_000 | computation | Reference Data From Materials Project: {formula:Na(VS2)2,spaceGroup:Pm,id:mp-676586} |
| RD_426416237445_000 | computation | Reference Data From Materials Project: {formula:BaLaTaMnO6,spaceGroup:F-43m,id:mp-41283} |
| RD_426423340469_000 | computation | Reference Data From Materials Project: {formula:GdBO3,spaceGroup:P6_3/mmc,id:mp-633113} |
| RD_426443888375_000 | computation | Reference Data From Materials Project: {formula:La4Ni3O10,spaceGroup:I4/mmm,id:mp-19298} |
| RD_426454372634_000 | computation | Reference Data From Materials Project: {formula:W,spaceGroup:Pm-3n,id:mp-11334} |
| RD_426456827653_000 | computation | Reference Data From Materials Project: {formula:TaCr2,spaceGroup:P6_3/mmc,id:mp-570963} |
| RD_426501915702_000 | computation | Reference Data From Materials Project: {formula:ZrCl2,spaceGroup:R3m,id:mp-23162} |
| RD_426513848636_000 | computation | Reference Data From Materials Project: {formula:Fe(CuS)2,spaceGroup:F-43m,id:mp-672709} |
| RD_426530495604_000 | computation | Reference Data From Materials Project: {formula:TbLuO3,spaceGroup:Pbnm,id:mp-754145} |
| RD_426531388735_000 | computation | Reference Data From Materials Project: {formula:Rb2NaMoF6,spaceGroup:Fm-3m,id:mp-560963} |
| RD_426545839748_000 | computation | Reference Data From Materials Project: {formula:TiPd3,spaceGroup:Pm-3m,id:mp-636328} |
| RD_426550110498_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_426584415474_000 | computation | Reference Data From Materials Project: {formula:Na2Cr4O13,spaceGroup:P2_1/c,id:mp-780676} |
| RD_426593806980_000 | computation | Reference Data From Materials Project: {formula:Sr3TeO6,spaceGroup:Ia3,id:mp-772918} |
| RD_426614323641_000 | computation | Reference Data From Materials Project: {formula:AgBiS2,spaceGroup:R-3m,id:mp-29678} |
| RD_426614832847_000 | computation | Reference Data From Materials Project: {formula:YbN2,spaceGroup:P4_2/mnm,id:mp-864757} |
| RD_426616484258_000 | computation | Reference Data From Materials Project: {formula:K3Na2LiTeO6,spaceGroup:Cc,id:mp-559875} |
| RD_426639017900_000 | computation | HgTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_426642260225_000 | computation | Reference Data From Materials Project: {formula:LiS2N(O2F)2,spaceGroup:P6_3/m,id:mp-559971} |
| RD_426649027216_000 | computation | Reference Data From Materials Project: {formula:Rb2ZrO3,spaceGroup:Cc,id:mp-752401} |
| RD_426651821301_000 | computation | Reference Data From Materials Project: {formula:Zr5Sb4,spaceGroup:P6_3/mcm,id:mp-570196} |
| RD_426672249078_000 | computation | Reference Data From Materials Project: {formula:Sr2Mn3(AsO)2,spaceGroup:I4/mmm,id:mp-19060} |
| RD_426722055960_000 | computation | Reference Data From Materials Project: {formula:Na6Ga5Si7H15O32,spaceGroup:P1,id:mp-686308} |
| RD_426722084460_000 | computation | Reference Data From Materials Project: {formula:Ti3Fe2Te(PO4)6,spaceGroup:R3,id:mp-776919} |
| RD_426724328998_000 | computation | Reference Data From Materials Project: {formula:Ti2MnBe,spaceGroup:Fm-3m,id:mp-861958} |
| RD_426729998106_000 | computation | Reference Data From Materials Project: {formula:Mn2F5,spaceGroup:C2/c,id:mp-766778} |
| RD_426752153490_000 | computation | Reference Data From Materials Project: {formula:KNa(BH4)2,spaceGroup:R-3m,id:mp-23758} |
| RD_426756160342_000 | computation | Reference Data From Materials Project: {formula:Sr24Ta8O43,spaceGroup:P1,id:mp-675061} |
| RD_426771270775_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_166662019289_000 and ClusterEnergyAndForces_4atom_Si__TE_166662019289_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_426779541012_000 | computation | Reference Data From Materials Project: {formula:Li5Mn5(SeO3)8,spaceGroup:P-1,id:mp-775563} |
| RD_426785461477_000 | computation | Reference Data From Materials Project: {formula:ScRu3C,spaceGroup:Pm-3m,id:mp-7130} |
| RD_426804909864_000 | computation | Reference Data From Materials Project: {formula:Li5CoOF5,spaceGroup:P3m1,id:mp-853165} |
| RD_426824458164_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-780274} |
| RD_426862215947_000 | computation | Reference Data From Materials Project: {formula:CoTc3,spaceGroup:P6_3/mmc,id:mp-865733} |
| RD_426881979429_000 | computation | Reference Data From Materials Project: {formula:Tb2Co2I,spaceGroup:P6_3/mmc,id:mp-567614} |
| RD_426886800994_000 | computation | Reference Data From Materials Project: {formula:Mn4Be3Si3SO12,spaceGroup:P-43n,id:mp-19314} |
| RD_426913199219_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:P2_1/c,id:mp-763229} |
| RD_426913358297_000 | computation | Reference Data From Materials Project: {formula:AlCoO3,spaceGroup:C2/c,id:mp-773272} |
| RD_426919871205_000 | computation | Reference Data From Materials Project: {formula:Ti(AlBr4)2,spaceGroup:C2/c,id:mp-541826} |
| RD_426921890871_000 | computation | Reference Data From Materials Project: {formula:Y5C2I9,spaceGroup:P2_1/c,id:mp-29426} |
| RD_426931832505_000 | computation | Reference Data From Materials Project: {formula:Li10Si2CuO10,spaceGroup:C2/m,id:mp-756983} |
| RD_426934630293_000 | computation | Reference Data From Materials Project: {formula:Li2CaSiO4,spaceGroup:I-42m,id:mp-7610} |
| RD_426965303912_000 | computation | Reference Data From Materials Project: {formula:Er6Zn23,spaceGroup:Fm-3m,id:mp-30615} |
| RD_426968866398_000 | computation | Reference Data From Materials Project: {formula:Pr4MgCo,spaceGroup:F-43m,id:mp-645130} |
| RD_426973887782_000 | computation | Reference Data From Materials Project: {formula:NaHSO4,spaceGroup:P2_1/c,id:mp-634378} |
| RD_426974578796_000 | computation | Reference Data From Materials Project: {formula:Nb4Te9I4O,spaceGroup:C2/c,id:mp-558408} |
| RD_426983640119_000 | computation | Reference Data From Materials Project: {formula:Ce2Ge4Pt7,spaceGroup:Pmcn,id:mp-567664} |
| RD_426987718675_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_427007054350_000 | computation | Reference Data From Materials Project: {formula:GdSnRh2,spaceGroup:Fm-3m,id:mp-866089} |
| RD_427010000659_000 | computation | Reference Data From Materials Project: {formula:AlAgS2,spaceGroup:I-42d,id:mp-5782} |
| RD_427015416871_000 | computation | Reference Data From Materials Project: {formula:SrAlF5,spaceGroup:I4,id:mp-540653} |
| RD_427048077370_000 | computation | Reference Data From Materials Project: {formula:LiTa3O8,spaceGroup:C2/c,id:mp-7638} |
| RD_427080776392_000 | computation | Reference Data From Materials Project: {formula:Y2Be2SiO7,spaceGroup:P-42_1m,id:mp-6655} |
| RD_427082319356_000 | computation | Reference Data From Materials Project: {formula:LiCrCO3F2,spaceGroup:Pmcn,id:mp-767637} |
| RD_427084000579_000 | computation | Reference Data From Materials Project: {formula:Zn3TeO6,spaceGroup:C2/c,id:mp-13199} |
| RD_427111028499_000 | computation | Reference Data From Materials Project: {formula:LiVPO5,spaceGroup:C2/c,id:mp-32488} |
| RD_427143213585_000 | computation | Reference Data From Materials Project: {formula:SiAg2O3,spaceGroup:P2_12_12_1,id:mp-28195} |
| RD_427161306421_000 | computation | Reference Data From Materials Project: {formula:NbO2F,spaceGroup:Cc,id:mp-752467} |
| RD_427184906910_000 | computation | Reference Data From Materials Project: {formula:P10Au7I,spaceGroup:P-31m,id:mp-570238} |
| RD_427187536743_000 | computation | Reference Data From Materials Project: {formula:Li5Mn7O16,spaceGroup:Pmnn,id:mp-698582} |
| RD_427191340549_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764741} |
| RD_427223532934_000 | computation | Reference Data From Materials Project: {formula:SmBiO4,spaceGroup:C2/c,id:mp-768383} |
| RD_427227396516_000 | computation | Reference Data From Materials Project: {formula:CsI3F16,spaceGroup:P-43n,id:mp-28578} |
| RD_427250686662_000 | computation | Reference Data From Materials Project: {formula:ZrAsRh,spaceGroup:F-43m,id:mp-961720} |
| RD_427262433949_000 | computation | Reference Data From Materials Project: {formula:K2SnBr6,spaceGroup:Fm-3m,id:mp-568333} |
| RD_427282392963_000 | computation | CaH in AFLOW crystal prototype AB2_oP12_62_c_2c (metal-oxide; O2Zr1, ICSD #56696). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_427290960668_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3GaO8,spaceGroup:P-1,id:mp-770277} |
| RD_427308100721_000 | computation | Reference Data From Materials Project: {formula:ZrFeSb,spaceGroup:F-43m,id:mp-961652} |
| RD_427324489364_000 | computation | Reference Data From Materials Project: {formula:Ba(GaS2)2,spaceGroup:Pa3,id:mp-849286} |
| RD_427370086363_000 | computation | Reference Data From Materials Project: {formula:V3Ni,spaceGroup:Pm-3n,id:mp-7226} |
| RD_427420761634_000 | computation | Reference Data From Materials Project: {formula:CuIrBr,spaceGroup:F-43m,id:mp-631427} |
| RD_427432605887_000 | computation | Reference Data From Materials Project: {formula:Cs4Pb9,spaceGroup:P2_1/c,id:mp-574070} |
| RD_427455888471_000 | computation | Reference Data From Materials Project: {formula:LiB(HO)4,spaceGroup:Pbca,id:mp-23662} |
| RD_427459286446_000 | computation | Reference Data From Materials Project: {formula:Ba2Nb8O11,spaceGroup:I4/mmm,id:mp-753689} |
| RD_427461380284_000 | computation | Reference Data From Materials Project: {formula:Sm3AlN,spaceGroup:Pm-3m,id:mp-10674} |
| RD_427529768091_000 | computation | Reference Data From Materials Project: {formula:ErPH5CO7,spaceGroup:P-1,id:mp-558204} |
| RD_427540563171_000 | computation | Reference Data From Materials Project: {formula:Mo15Se19,spaceGroup:C2/c,id:mp-743270} |
| RD_427573740713_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_427578493179_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:I4_1/a,id:mp-777683} |
| RD_427604672220_000 | computation | Reference Data From Materials Project: {formula:MnV(PO4)2,spaceGroup:R3,id:mp-770182} |
| RD_427624347792_000 | computation | SZn in AFLOW crystal prototype AB_hP24_156_5a4b3c_5a4b3c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_427662025318_000 | computation | Reference Data From Materials Project: {formula:Tb2(MoO4)3,spaceGroup:Pba2,id:mp-19534} |
| RD_427682673149_000 | computation | ClK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_427701760783_000 | computation | Reference Data From Materials Project: {formula:EuN,spaceGroup:Fm-3m,id:mp-20340} |
| RD_427708034925_000 | computation | Reference Data From Materials Project: {formula:AlSeBr3N,spaceGroup:P2_1/c,id:mp-567060} |
| RD_427716433418_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Co3(SnO8)2,spaceGroup:P1,id:mp-777041} |
| RD_427742682812_000 | computation | Reference Data From Materials Project: {formula:PrNiSnH,spaceGroup:Pmnb,id:mp-510579} |
| RD_427751623066_000 | computation | Reference Data From Materials Project: {formula:Ac2MgSn,spaceGroup:Fm-3m,id:mp-866103} |
| RD_427754077258_000 | computation | Reference Data From Materials Project: {formula:TmThTc2,spaceGroup:Fm-3m,id:mp-865251} |
| RD_427766741001_000 | computation | Reference Data From Materials Project: {formula:TaO10,spaceGroup:P1,id:mp-684958} |
| RD_427798521525_000 | computation | Reference Data From Materials Project: {formula:NbAsPCl13,spaceGroup:Ccm2_1,id:mp-570225} |
| RD_427800586180_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_637114920018_000 and ClusterEnergyAndForces_6atom_Si__TE_637114920018_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_427810219315_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_352888096753_000 and ClusterEnergyAndForces_5atom_Si__TE_352888096753_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_427849017181_000 | computation | Reference Data From Materials Project: {formula:Sr2Nb2O7,spaceGroup:P2_1cn,id:mp-15590} |
| RD_427856665505_000 | computation | Reference Data From Materials Project: {formula:LiTmPt2,spaceGroup:Fm-3m,id:mp-867313} |
| RD_427859812476_000 | computation | Reference Data From Materials Project: {formula:DyIr3,spaceGroup:Pm-3m,id:mp-2417} |
| RD_427862442428_000 | computation | Reference Data From Materials Project: {formula:ScTlS2,spaceGroup:P6_3/mmc,id:mp-13312} |
| RD_427889650043_000 | computation | Reference Data From Materials Project: {formula:FeH4(SO5)2,spaceGroup:P-1,id:mp-772432} |
| RD_427893390604_000 | computation | Reference Data From Materials Project: {formula:NiAs2S6(OF)12,spaceGroup:P2_1/c,id:mp-566394} |
| RD_427913564325_000 | computation | FeNi 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_427930116120_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-767427} |
| RD_427930789983_000 | computation | Reference Data From Materials Project: {formula:Sr8(MnN3)3,spaceGroup:P2_1/c,id:mp-567532} |
| RD_427958047497_000 | computation | Reference Data From Materials Project: {formula:Rb8Fe2O7,spaceGroup:P2_1/c,id:mp-640907} |
| RD_427963782278_000 | computation | Reference Data From Materials Project: {formula:Fe5CuO8,spaceGroup:R-3m,id:mp-37779} |
| RD_427968568705_000 | computation | Reference Data From Materials Project: {formula:ScB4Os3,spaceGroup:Cmcm,id:mp-10504} |
| RD_427976435779_000 | computation | Reference Data From Materials Project: {formula:LaS2,spaceGroup:Pbnm,id:mp-1508} |
| RD_427977592928_000 | computation | Reference Data From Materials Project: {formula:KCN3O2,spaceGroup:P2_1/c,id:mp-558995} |
| RD_427991340242_000 | computation | Reference Data From Materials Project: {formula:LiPt2,spaceGroup:Fd-3m,id:mp-30764} |
| RD_428030945171_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_428034494241_000 | computation | Reference Data From Materials Project: {formula:Sc2NiPt,spaceGroup:Fm-3m,id:mp-862368} |
| RD_428054868913_000 | computation | Reference Data From Materials Project: {formula:LiEr2Al,spaceGroup:Fm-3m,id:mp-862493} |
| RD_428088204624_000 | computation | Reference Data From Materials Project: {formula:CuH4SeO5,spaceGroup:P2_12_12_1,id:mp-720263} |
| RD_428098249307_000 | computation | Reference Data From Materials Project: {formula:NaCdO2,spaceGroup:R-3m,id:mp-754567} |
| RD_428114759400_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3FeO8,spaceGroup:R-3m,id:mp-774415} |
| RD_428132790241_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_428134297761_000 | computation | Reference Data From Materials Project: {formula:NaAl3Tl2(SiO4)3,spaceGroup:P4mm,id:mp-677233} |
| RD_428140840955_000 | computation | Reference Data From Materials Project: {formula:Ba(HO2)2,spaceGroup:P2_1/c,id:mp-625873} |
| RD_428145115947_000 | computation | Se in AFLOW crystal prototype A_hP3_152_a (gammaSe). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_428147374711_000 | computation | Reference Data From Materials Project: {formula:ThBi,spaceGroup:Pm-3m,id:mp-30468} |
| RD_428155974305_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-770009} |
| RD_428160635239_000 | computation | Reference Data From Materials Project: {formula:SnBi,spaceGroup:Cmce,id:mp-570686} |
| RD_428168993744_000 | computation | Reference Data From Materials Project: {formula:ErAl3,spaceGroup:Pm-3m,id:mp-2134} |
| RD_428172195028_000 | computation | MoS in AFLOW crystal prototype A3B4_hR14_148_f_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_428177821649_000 | computation | Reference Data From Materials Project: {formula:Na5H3(CO3)4,spaceGroup:P-1,id:mp-730460} |
| RD_428178787830_000 | computation | Reference Data From Materials Project: {formula:NdTl3,spaceGroup:Pm-3m,id:mp-569352} |
| RD_428200403192_000 | computation | Reference Data From Materials Project: {formula:HfGe2Rh,spaceGroup:Pmcb,id:mp-683893} |
| RD_428210540897_000 | computation | Reference Data From Materials Project: {formula:Y2AlZn,spaceGroup:Fm-3m,id:mp-865560} |
| RD_428216203254_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2(PO4)3,spaceGroup:P2_1/c,id:mp-775597} |
| RD_428240788456_000 | computation | Reference Data From Materials Project: {formula:NpCdPt2,spaceGroup:Fm-3m,id:mp-864787} |
| RD_428247143745_000 | computation | Reference Data From Materials Project: {formula:LiMn3(BO3)3,spaceGroup:P-1,id:mp-780510} |
| RD_428260991304_000 | computation | Reference Data From Materials Project: {formula:PrCrSe3,spaceGroup:Pnma,id:mp-861512} |
| RD_428261128099_000 | computation | Reference Data From Materials Project: {formula:Tb5Tl3,spaceGroup:P6_3/mcm,id:mp-30879} |
| RD_428274292584_000 | computation | Reference Data From Materials Project: {formula:LuMgCd2,spaceGroup:Fm-3m,id:mp-865223} |
| RD_428288977194_000 | computation | Reference Data From Materials Project: {formula:SiHC3O,spaceGroup:P2_1/c,id:mp-698558} |
| RD_428293221546_000 | computation | Reference Data From Materials Project: {formula:LiBi(PO3)4,spaceGroup:P2_1/c,id:mp-684497} |
| RD_428306380303_000 | computation | Reference Data From Materials Project: {formula:Li3Pt,spaceGroup:Fm-3m,id:mp-867227} |
| RD_428342896094_000 | computation | Reference Data From Materials Project: {formula:TaRhO4,spaceGroup:I4_1md,id:mp-760402} |
| RD_428365273410_000 | computation | Reference Data From Materials Project: {formula:NbRh3,spaceGroup:Pm-3m,id:mp-2449} |
| RD_428392412850_000 | computation | Reference Data From Materials Project: {formula:Al2Pd,spaceGroup:Fm-3m,id:mp-16522} |
| RD_428414803639_000 | computation | Reference Data From Materials Project: {formula:Hf3Zn3C,spaceGroup:Fd-3m,id:mp-722912} |
| RD_428415579694_000 | computation | Reference Data From Materials Project: {formula:PaO,spaceGroup:Fm-3m,id:mp-2735} |
| RD_428421095021_000 | computation | Reference Data From Materials Project: {formula:LiV2(OF)3,spaceGroup:P1,id:mp-782714} |
| RD_428423996781_000 | computation | CrO in AFLOW crystal prototype AB2_cP12_205_a_c (Pyrite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_428442408778_000 | computation | Reference Data From Materials Project: {formula:Mn2Co3Te3O16,spaceGroup:Cm,id:mp-769913} |
| RD_428465018334_000 | computation | Reference Data From Materials Project: {formula:CaPSe3,spaceGroup:P2_1/c,id:mp-11007} |
| RD_428486863468_000 | computation | Reference Data From Materials Project: {formula:Ho(CoSi)2,spaceGroup:I4/mmm,id:mp-5835} |
| RD_428494036105_000 | computation | Reference Data From Materials Project: {formula:CuTe,spaceGroup:Pmmn,id:mp-20826} |
| RD_428514949469_000 | computation | CNb in AFLOW crystal prototype A5B6_mC22_12_agh_ij (metal-carbide; C5Nb6, ICSD #20695). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_428522200167_000 | computation | Reference Data From Materials Project: {formula:Cr5O12,spaceGroup:Pbcn,id:mp-773920} |
| RD_428540162168_000 | computation | Reference Data From Materials Project: {formula:Rb5(WO3)18,spaceGroup:P6/mmm,id:mp-705830} |
| RD_428543119320_000 | computation | Reference Data From Materials Project: {formula:Nb3Se12I,spaceGroup:P4/mnc,id:mp-23410} |
| RD_428551207632_000 | computation | Reference Data From Materials Project: {formula:In2(SO4)3,spaceGroup:P2_1/c,id:mp-9209} |
| RD_428563880226_000 | computation | Reference Data From Materials Project: {formula:H2C3O4,spaceGroup:P4_12_12,id:mp-559232} |
| RD_428568786094_000 | computation | Reference Data From Materials Project: {formula:Co8C24(SO7)3,spaceGroup:Cc,id:mp-651461} |
| RD_428573645148_000 | computation | Reference Data From Materials Project: {formula:Pr5Ti4FeO17,spaceGroup:P2_1/c,id:mp-579139} |
| RD_428575758900_000 | computation | Reference Data From Materials Project: {formula:LiCo(SO4)2,spaceGroup:P1,id:mp-774464} |
| RD_428580584740_000 | computation | Reference Data From Materials Project: {formula:LiVP3HO10,spaceGroup:C2/c,id:mp-774404} |
| RD_428602707593_000 | computation | Reference Data From Materials Project: {formula:Li2MnO2F,spaceGroup:C2/c,id:mp-767116} |
| RD_428682089057_000 | computation | Reference Data From Materials Project: {formula:Cs2Pd(ICl2)2,spaceGroup:I4/mmm,id:mp-607298} |
| RD_428682954253_000 | computation | Reference Data From Materials Project: {formula:PtN,spaceGroup:Fm-3m,id:mp-13175} |
| RD_428720828573_000 | computation | Reference Data From Materials Project: {formula:KAg3Te2,spaceGroup:C2/m,id:mp-613306} |
| RD_428728457172_000 | computation | Reference Data From Materials Project: {formula:LiCo(PO3)4,spaceGroup:P2_1,id:mp-540434} |
| RD_428770875170_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(SiO4)2,spaceGroup:Pc,id:mp-778622} |
| RD_428781746693_000 | computation | Reference Data From Materials Project: {formula:Cs10(Mo2N5)3,spaceGroup:R-3c,id:mp-685609} |
| RD_428785439314_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_068509008767_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_068509008767_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_428793758832_000 | computation | FeSi in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_428799361914_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_428808946647_000 | computation | Reference Data From Materials Project: {formula:Fe4P7O24,spaceGroup:P-1,id:mp-504312} |
| RD_428838493285_000 | computation | Reference Data From Materials Project: {formula:Ce2SbS5Br,spaceGroup:Pmnb,id:mp-629511} |
| RD_428859147812_000 | computation | Reference Data From Materials Project: {formula:Er(PRu)2,spaceGroup:I4/mmm,id:mp-12058} |
| RD_428863300531_000 | computation | Reference Data From Materials Project: {formula:CuH2N2O7,spaceGroup:P2_1/c,id:mp-707484} |
| RD_428882469735_000 | computation | Reference Data From Materials Project: {formula:Ta2MnO6,spaceGroup:P4_2/mnm,id:mp-767031} |
| RD_428885129377_000 | computation | OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_428896133551_000 | computation | Reference Data From Materials Project: {formula:GdSe,spaceGroup:Fm-3m,id:mp-510404} |
| RD_428915603232_000 | computation | Reference Data From Materials Project: {formula:Li11MnAs6,spaceGroup:Fdd2,id:mp-677349} |
| RD_428920130276_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556775} |
| RD_428922592816_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2F9,spaceGroup:P-62c,id:mp-775687} |
| RD_428942176979_000 | computation | Reference Data From Materials Project: {formula:NaNd(GaS2)4,spaceGroup:Fddd,id:mp-14515} |
| RD_428956130524_000 | computation | Reference Data From Materials Project: {formula:Co15O28,spaceGroup:P-1,id:mp-769432} |
| RD_428980838898_000 | computation | Reference Data From Materials Project: {formula:BaNd2FeS5,spaceGroup:I4/mcm,id:mp-16533} |
| RD_428994039174_000 | computation | Reference Data From Materials Project: {formula:Li5Fe11O16,spaceGroup:P2_1/c,id:mp-768075} |
| RD_429007211451_000 | computation | SZn in AFLOW crystal prototype AB_hP28_186_2a5b_2a5b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_429034396306_000 | computation | Reference Data From Materials Project: {formula:Zr3Au,spaceGroup:Pm-3n,id:mp-11263} |
| RD_429041951920_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_429064104704_000 | computation | CuN 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_429073026023_000 | computation | Reference Data From Materials Project: {formula:KH9O5,spaceGroup:P2_1/c,id:mp-28196} |
| RD_429118219422_000 | computation | Reference Data From Materials Project: {formula:ScFeGe,spaceGroup:P-62m,id:mp-9549} |
| RD_429129544449_000 | computation | Reference Data From Materials Project: {formula:LuSbPt,spaceGroup:F-43m,id:mp-10194} |
| RD_429138509915_000 | computation | Reference Data From Materials Project: {formula:MnFe(PO4)2,spaceGroup:R3,id:mp-773671} |
| RD_429140757096_000 | computation | Reference Data From Materials Project: {formula:Sr2RuO6,spaceGroup:P2_1/c,id:mp-675618} |
| RD_429162455197_000 | computation | Reference Data From Materials Project: {formula:TbNiGe2,spaceGroup:Cmcm,id:mp-4288} |
| RD_429186359247_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_166962134729_000 and ClusterEnergyAndForces_4atom_Si__TE_166962134729_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_429193562119_000 | computation | Reference Data From Materials Project: {formula:Mg11(Fe15O28)2,spaceGroup:P1,id:mp-705780} |
| RD_429203235459_000 | computation | Reference Data From Materials Project: {formula:TiSiRu2,spaceGroup:Fm-3m,id:mp-865681} |
| RD_429215223912_000 | computation | Reference Data From Materials Project: {formula:ZrHg3,spaceGroup:Pm-3m,id:mp-1608} |
| RD_429219757833_000 | computation | Reference Data From Materials Project: {formula:CaTiF5,spaceGroup:C2/c,id:mp-8395} |
| RD_429252981957_000 | computation | Reference Data From Materials Project: {formula:MnAg4(SbS3)2,spaceGroup:P2_1/c,id:mp-6637} |
| RD_429259583651_000 | computation | Reference Data From Materials Project: {formula:Na2LiMnPCO7,spaceGroup:Pc,id:mp-773710} |
| RD_429290071722_000 | computation | Reference Data From Materials Project: {formula:La11Mn12O36,spaceGroup:C2,id:mp-768328} |
| RD_429293788561_000 | computation | Reference Data From Materials Project: {formula:Rb2Ag2GeS4,spaceGroup:C2/c,id:mp-555852} |
| RD_429299179797_000 | computation | Reference Data From Materials Project: {formula:KTeOF3,spaceGroup:P2_1,id:mp-612946} |
| RD_429318474206_000 | computation | Reference Data From Materials Project: {formula:Sc3As2,spaceGroup:Pmnb,id:mp-22575} |
| RD_429325803812_000 | computation | Reference Data From Materials Project: {formula:Ba3(YI6)2,spaceGroup:P2_1/c,id:mp-776579} |
| RD_429330555000_000 | computation | Reference Data From Materials Project: {formula:TaSe2,spaceGroup:P6_3/m,id:mp-680184} |
| RD_429339592565_000 | computation | Reference Data From Materials Project: {formula:Mo3H9Br3(ClO)4,spaceGroup:P2_1/c,id:mp-744213} |
| RD_429356200789_000 | computation | Reference Data From Materials Project: {formula:La5TlSe8,spaceGroup:I-4,id:mp-37829} |
| RD_429360820180_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_916792444379_000 and ClusterEnergyAndForces_5atom_Si__TE_916792444379_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_429361673299_000 | computation | Reference Data From Materials Project: {formula:Al2CoO4,spaceGroup:Fd-3m,id:mp-36447} |
| RD_429373031911_000 | computation | Reference Data From Materials Project: {formula:LiPt,spaceGroup:P-6m2,id:mp-11807} |
| RD_429398578247_000 | computation | Reference Data From Materials Project: {formula:Mn2O3F,spaceGroup:Ccmm,id:mp-783906} |
| RD_429414778503_000 | computation | Reference Data From Materials Project: {formula:H8S(NO2)2,spaceGroup:P2_1nb,id:mp-24468} |
| RD_429422547404_000 | computation | Reference Data From Materials Project: {formula:KP(HO2)2,spaceGroup:I-42d,id:mp-696752} |
| RD_429446741786_000 | computation | Reference Data From Materials Project: {formula:MnH8SO8,spaceGroup:P2_1/c,id:mp-25771} |
| RD_429449286227_000 | computation | Reference Data From Materials Project: {formula:U(BiO3)2,spaceGroup:P-3m1,id:mp-27775} |
| RD_429465361984_000 | computation | Reference Data From Materials Project: {formula:EuC2(SN)2,spaceGroup:C2/c,id:mp-22175} |
| RD_429473301286_000 | computation | Reference Data From Materials Project: {formula:LiSn,spaceGroup:P2/m,id:mp-569073} |
| RD_429500384840_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_429500394006_000 | computation | Reference Data From Materials Project: {formula:Rb6Co2O7,spaceGroup:P-3,id:mp-761364} |
| RD_429501152893_000 | computation | Reference Data From Materials Project: {formula:PrOs2,spaceGroup:P6_3/mmc,id:mp-567339} |
| RD_429524284285_000 | computation | Reference Data From Materials Project: {formula:TlCuIr,spaceGroup:F-43m,id:mp-631371} |
| RD_429570496254_000 | computation | Reference Data From Materials Project: {formula:LiMnPCO7,spaceGroup:P2_1/c,id:mp-770238} |
| RD_429574868282_000 | computation | Reference Data From Materials Project: {formula:Th2SbN2,spaceGroup:I4/mmm,id:mp-7522} |
| RD_429581299593_000 | computation | SiTi in AFLOW crystal prototype AB_oP8_62_c_c (metal-boride; B1Co1, ICSD #612863). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_429586028622_000 | computation | Reference Data From Materials Project: {formula:YNiO3,spaceGroup:Pbnm,id:mp-19242} |
| RD_429590305665_000 | computation | Reference Data From Materials Project: {formula:Mn3Fe(PO4)4,spaceGroup:Cm,id:mp-767569} |
| RD_429598138149_000 | computation | Reference Data From Materials Project: {formula:LuCdAg2,spaceGroup:Fm-3m,id:mp-865977} |
| RD_429623516191_000 | computation | Reference Data From Materials Project: {formula:Sr3La4O9,spaceGroup:R3,id:mp-755969} |
| RD_429628679161_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_429647255635_000 | computation | Reference Data From Materials Project: {formula:Tb2IrRh,spaceGroup:Fm-3m,id:mp-867282} |
| RD_429676120890_000 | computation | Reference Data From Materials Project: {formula:La3Re2O9,spaceGroup:P-1,id:mp-540878} |
| RD_429679859275_000 | computation | Reference Data From Materials Project: {formula:Sb(PO3)4,spaceGroup:C2/c,id:mp-757808} |
| RD_429695138863_000 | computation | Reference Data From Materials Project: {formula:LiCu3P3O11,spaceGroup:P2_1/c,id:mp-761248} |
| RD_429711515105_000 | computation | Reference Data From Materials Project: {formula:Hf2Nb3Ge4,spaceGroup:Pnam,id:mp-672696} |
| RD_429735844939_000 | computation | Reference Data From Materials Project: {formula:NaHfCuSe3,spaceGroup:Pmcn,id:mp-505448} |
| RD_429754059295_000 | computation | Reference Data From Materials Project: {formula:HgTe,spaceGroup:Ccmm,id:mp-1507} |
| RD_429762384250_000 | computation | Reference Data From Materials Project: {formula:LaCrS2O,spaceGroup:Pmnb,id:mp-18885} |
| RD_429763958807_000 | computation | Reference Data From Materials Project: {formula:V3OF11,spaceGroup:Pc,id:mp-779199} |
| RD_429764668568_000 | computation | Reference Data From Materials Project: {formula:NbNiB,spaceGroup:Cmcm,id:mp-9985} |
| RD_429776641297_000 | computation | Reference Data From Materials Project: {formula:Li3Co13O5F19,spaceGroup:P1,id:mp-764094} |
| RD_429814123480_000 | computation | Reference Data From Materials Project: {formula:H6AuBrN2,spaceGroup:Pnma,id:mp-733613} |
| RD_429816932666_000 | computation | Reference Data From Materials Project: {formula:TiAu4,spaceGroup:I4/m,id:mp-12635} |
| RD_429837440821_000 | computation | Reference Data From Materials Project: {formula:Sm3GaC,spaceGroup:Pm-3m,id:mp-10602} |
| RD_429837734955_000 | computation | Reference Data From Materials Project: {formula:Y4Mo4O11,spaceGroup:Pmcb,id:mp-556813} |
| RD_429861491236_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:P3,id:mp-608100} |
| RD_429862619903_000 | computation | Reference Data From Materials Project: {formula:CuTcBi,spaceGroup:F-43m,id:mp-631463} |
| RD_429885438461_000 | computation | Reference Data From Materials Project: {formula:Ce2Co17,spaceGroup:P6_3/mmc,id:mp-2216} |
| RD_429898816520_000 | computation | Reference Data From Materials Project: {formula:K(SnAu)3,spaceGroup:Pmmn,id:mp-570936} |
| RD_429907388325_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pm-3n,id:mp-557814} |
| RD_429935821468_000 | computation | Reference Data From Materials Project: {formula:LiTl,spaceGroup:Pm-3m,id:mp-934} |
| RD_429940362755_000 | computation | Reference Data From Materials Project: {formula:NdInRh,spaceGroup:P-62m,id:mp-31330} |
| RD_429953456000_000 | computation | Reference Data From Materials Project: {formula:CeSi2Ni,spaceGroup:Cmcm,id:mp-15653} |
| RD_429953962116_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P2_1/c,id:mp-762789} |
| RD_429966113022_000 | computation | Reference Data From Materials Project: {formula:LiSbWO6,spaceGroup:Imcm,id:mp-763252} |
| RD_429973221950_000 | computation | Reference Data From Materials Project: {formula:Y2RuPd,spaceGroup:Fm-3m,id:mp-866166} |
| RD_429990888466_000 | computation | Reference Data From Materials Project: {formula:Li24MnCr11O36,spaceGroup:P1,id:mp-770985} |
| RD_429991654937_000 | computation | Reference Data From Materials Project: {formula:Y7ReO14,spaceGroup:Pmnn,id:mp-38807} |
| RD_429993718861_000 | computation | Reference Data From Materials Project: {formula:Re3S4Br,spaceGroup:P2_1/c,id:mp-652046} |
| RD_430002145130_000 | computation | Reference Data From Materials Project: {formula:Ba12Cl5F19,spaceGroup:P-62m,id:mp-560641} |
| RD_430009223134_000 | computation | Reference Data From Materials Project: {formula:PuB2,spaceGroup:P6/mmm,id:mp-580} |
| RD_430021189687_000 | computation | Reference Data From Materials Project: {formula:Ba10Ga,spaceGroup:Fd-3m,id:mp-30430} |
| RD_430041588349_000 | computation | Reference Data From Materials Project: {formula:UAl3Pd2,spaceGroup:P6/mmm,id:mp-4561} |
| RD_430054256390_000 | computation | Reference Data From Materials Project: {formula:LuSF,spaceGroup:R-3m,id:mp-555850} |
| RD_430058397992_000 | computation | Reference Data From Materials Project: {formula:Ba3Ta2NiO9,spaceGroup:P-3m1,id:mp-32310} |
| RD_430064006442_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_974585677484_000 and ClusterEnergyAndForces_6atom_Si__TE_974585677484_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_430064074711_000 | computation | Reference Data From Materials Project: {formula:Sc2CdIn,spaceGroup:Fm-3m,id:mp-862711} |
| RD_430066136843_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_536226495883_000 and ClusterEnergyAndForces_5atom_Si__TE_536226495883_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_430081231743_000 | computation | Reference Data From Materials Project: {formula:Yb(AlSi)2,spaceGroup:P-3m1,id:mp-10405} |
| RD_430099295565_000 | computation | Reference Data From Materials Project: {formula:AgC2N3,spaceGroup:P3_121,id:mp-616521} |
| RD_430114530472_000 | computation | Reference Data From Materials Project: {formula:Na2Li(NiO2)3,spaceGroup:C2/m,id:mp-773956} |
| RD_430115467779_000 | computation | Reference Data From Materials Project: {formula:NaLiSiB3HO8,spaceGroup:P2_1/c,id:mp-558267} |
| RD_430122701309_000 | computation | Reference Data From Materials Project: {formula:Ca3La3(BO3)5,spaceGroup:P6_3mc,id:mp-6709} |
| RD_430135653729_000 | computation | Reference Data From Materials Project: {formula:Pr2Ni2I,spaceGroup:P6_3/mmc,id:mp-568506} |
| RD_430142383541_000 | computation | Reference Data From Materials Project: {formula:ReC5ClO5,spaceGroup:Pcmn,id:mp-648163} |
| RD_430193965204_000 | computation | Reference Data From Materials Project: {formula:Rb2NaAl3F12,spaceGroup:P2_1/m,id:mp-542451} |
| RD_430197222240_000 | computation | Reference Data From Materials Project: {formula:LaSi2Rh3,spaceGroup:P6/mmm,id:mp-29726} |
| RD_430198563391_000 | computation | Reference Data From Materials Project: {formula:Na3P11,spaceGroup:Pcnb,id:mp-473} |
| RD_430205477567_000 | computation | Reference Data From Materials Project: {formula:Sr11InSb9,spaceGroup:Iba2,id:mp-578752} |
| RD_430218762393_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P6_422,id:mp-762623} |
| RD_430227157323_000 | computation | Reference Data From Materials Project: {formula:InFe11O16,spaceGroup:Ccmm,id:mp-765206} |
| RD_430257805832_000 | computation | Reference Data From Materials Project: {formula:K6Zr3H8(OF)12,spaceGroup:Pnma,id:mp-707782} |
| RD_430263838226_000 | computation | Reference Data From Materials Project: {formula:KMoRu2,spaceGroup:F-43m,id:mp-631329} |
| RD_430328875320_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_430351995734_000 | computation | Reference Data From Materials Project: {formula:Sc7CBr12,spaceGroup:R3,id:mp-504921} |
| RD_430383215031_000 | computation | Reference Data From Materials Project: {formula:HfCdCu2,spaceGroup:Fm-3m,id:mp-865164} |
| RD_430412881759_000 | computation | Reference Data From Materials Project: {formula:ZrS,spaceGroup:Fm-3m,id:mp-1925} |
| RD_430424814925_000 | computation | Reference Data From Materials Project: {formula:YErO3,spaceGroup:Pbnm,id:mp-755109} |
| RD_430429103539_000 | computation | Reference Data From Materials Project: {formula:SmBO3,spaceGroup:P-1,id:mp-8627} |
| RD_430435708887_000 | computation | Reference Data From Materials Project: {formula:Sm9(SbO)5,spaceGroup:P4/n,id:mp-561233} |
| RD_430448922612_000 | computation | Reference Data From Materials Project: {formula:PaCu2Sn,spaceGroup:Fm-3m,id:mp-864717} |
| RD_430452192072_000 | computation | Reference Data From Materials Project: {formula:Th3Au4,spaceGroup:R-3,id:mp-865377} |
| RD_430460263676_000 | computation | Reference Data From Materials Project: {formula:K2NbAgS4,spaceGroup:Fddd,id:mp-15214} |
| RD_430474787279_000 | computation | Reference Data From Materials Project: {formula:Cr3PtN,spaceGroup:Pm-3m,id:mp-10374} |
| RD_430489883517_000 | computation | Reference Data From Materials Project: {formula:Ti9S10,spaceGroup:P1,id:mp-673637} |
| RD_430498246470_000 | computation | Reference Data From Materials Project: {formula:Li3(CoO2)4,spaceGroup:P-1,id:mp-764781} |
| RD_430505188544_000 | computation | Reference Data From Materials Project: {formula:MnCo3O8,spaceGroup:P6_3mc,id:mp-761588} |
| RD_430507947406_000 | computation | MoS in AFLOW crystal prototype A2B3_mP10_11_2e_3e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_430511551540_000 | computation | Reference Data From Materials Project: {formula:EuSn3,spaceGroup:Pm-3m,id:mp-20387} |
| RD_430529812278_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)3,spaceGroup:Cc,id:mp-697792} |
| RD_430550108056_000 | computation | Reference Data From Materials Project: {formula:CaCdPb,spaceGroup:P-62m,id:mp-623089} |
| RD_430559311975_000 | computation | Reference Data From Materials Project: {formula:KH(CN2)3,spaceGroup:P-1,id:mp-696886} |
| RD_430565433447_000 | computation | Reference Data From Materials Project: {formula:Tm2AgIr,spaceGroup:Fm-3m,id:mp-865300} |
| RD_430572728420_000 | computation | Reference Data From Materials Project: {formula:Ba(H8O5)2,spaceGroup:P1,id:mp-626340} |
| RD_430613503287_000 | computation | Reference Data From Materials Project: {formula:PmGeAu2,spaceGroup:Fm-3m,id:mp-862909} |
| RD_430614178502_000 | computation | Reference Data From Materials Project: {formula:TlAgAs2PbS5,spaceGroup:P-1,id:mp-677611} |
| RD_430618893605_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_430649169399_000 | computation | Reference Data From Materials Project: {formula:YbS2,spaceGroup:C2/c,id:mp-672705} |
| RD_430654076957_000 | computation | Reference Data From Materials Project: {formula:HoSi,spaceGroup:Pmcn,id:mp-12900} |
| RD_430684358031_000 | computation | Reference Data From Materials Project: {formula:K3ErH9(C3O7)2,spaceGroup:Cc,id:mp-709058} |
| RD_430686007392_000 | computation | Reference Data From Materials Project: {formula:NbNi3,spaceGroup:Pmnm,id:mp-1451} |
| RD_430700551071_000 | computation | Reference Data From Materials Project: {formula:Ni5Ge3,spaceGroup:C2/c,id:mp-1428} |
| RD_430717064616_000 | computation | Reference Data From Materials Project: {formula:Li5Cr2Fe5O12,spaceGroup:C2,id:mp-773222} |
| RD_430717509933_000 | computation | Reference Data From Materials Project: {formula:Eu(Ni5P3)2,spaceGroup:Cmce,id:mp-21672} |
| RD_430725191534_000 | computation | Reference Data From Materials Project: {formula:MnV3Ni2(PO4)6,spaceGroup:R3,id:mp-761531} |
| RD_430725854665_000 | computation | Reference Data From Materials Project: {formula:PrFeAsO,spaceGroup:P4/nmm,id:mp-510622} |
| RD_430730283855_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Ni2Sb3O16,spaceGroup:Cm,id:mp-769736} |
| RD_430731122614_000 | computation | Reference Data From Materials Project: {formula:RbLuO2,spaceGroup:R-3m,id:mp-7480} |
| RD_430769609461_000 | computation | Reference Data From Materials Project: {formula:LiSi3Pd,spaceGroup:I4mm,id:mp-20747} |
| RD_430770444349_000 | computation | Reference Data From Materials Project: {formula:Co3(O2F)2,spaceGroup:P-1,id:mp-763967} |
| RD_430787991246_000 | computation | PdTi in AFLOW crystal prototype AB2_tI6_139_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_430790220475_000 | computation | Reference Data From Materials Project: {formula:ThI2,spaceGroup:P6_3/mmc,id:mp-27652} |
| RD_430796810872_000 | computation | CaCd in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_430815656376_000 | computation | Reference Data From Materials Project: {formula:LaSn3,spaceGroup:Pm-3m,id:mp-633} |
| RD_430827379489_000 | computation | Reference Data From Materials Project: {formula:HfNiSn,spaceGroup:F-43m,id:mp-924128} |
| RD_430846239759_000 | computation | Reference Data From Materials Project: {formula:Tm2CuOs,spaceGroup:Fm-3m,id:mp-865306} |
| RD_430856619911_000 | computation | Reference Data From Materials Project: {formula:Pd(SCl3)2,spaceGroup:P-1,id:mp-28174} |
| RD_430867532400_000 | computation | Reference Data From Materials Project: {formula:Fe2P,spaceGroup:P-62m,id:mp-778} |
| RD_430879504901_000 | computation | Reference Data From Materials Project: {formula:Li2MnV4NiO12,spaceGroup:C2,id:mp-868654} |
| RD_430888823232_000 | computation | Reference Data From Materials Project: {formula:CoHO2,spaceGroup:R-3m,id:mp-31526} |
| RD_430955774892_000 | computation | Reference Data From Materials Project: {formula:OsS2,spaceGroup:Pa3,id:mp-20905} |
| RD_430976191921_000 | computation | Reference Data From Materials Project: {formula:LiVBO4,spaceGroup:Pc,id:mp-770016} |
| RD_430977224446_000 | computation | Reference Data From Materials Project: {formula:CaZn3Ni2,spaceGroup:P6/mmm,id:mp-542953} |
| RD_431011640202_000 | computation | Reference Data From Materials Project: {formula:CuSb3(PO4)6,spaceGroup:R3,id:mp-773874} |
| RD_431045573772_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:P4/nmm,id:mp-19443} |
| RD_431061313366_000 | computation | Reference Data From Materials Project: {formula:RbTi2(PO4)3,spaceGroup:R-3,id:mp-560586} |
| RD_431088595853_000 | computation | Reference Data From Materials Project: {formula:Sm7BP2O17,spaceGroup:P2_1/c,id:mp-558842} |
| RD_431095272833_000 | computation | Reference Data From Materials Project: {formula:CaZn2H12(BrO)6,spaceGroup:C2/m,id:mp-722941} |
| RD_431104016690_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_234587886945_000 and ClusterEnergyAndForces_3atom_Si__TE_234587886945_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_431123336777_000 | computation | Reference Data From Materials Project: {formula:Al7(TlS4)3,spaceGroup:P2_1,id:mp-28759} |
| RD_431126808717_000 | computation | Reference Data From Materials Project: {formula:Ba2TaBiO6,spaceGroup:R-3,id:mp-23092} |
| RD_431143627067_000 | computation | Reference Data From Materials Project: {formula:RbPbIO6,spaceGroup:P6_322,id:mp-616564} |
| RD_431160429102_000 | computation | Reference Data From Materials Project: {formula:KO2,spaceGroup:I4/mmm,id:mp-1866} |
| RD_431165736641_000 | computation | Reference Data From Materials Project: {formula:CaCr2O4,spaceGroup:Pmnb,id:mp-558881} |
| RD_431166186927_000 | computation | Reference Data From Materials Project: {formula:KSc(MoO4)2,spaceGroup:P-3m1,id:mp-18837} |
| RD_431177143994_000 | computation | Reference Data From Materials Project: {formula:Li2UI6,spaceGroup:P-31c,id:mp-570813} |
| RD_431181221917_000 | computation | Reference Data From Materials Project: {formula:Ba2Si3O8,spaceGroup:P2_1/c,id:mp-29222} |
| RD_431198035864_000 | computation | Reference Data From Materials Project: {formula:Li3Mn8O16,spaceGroup:Pmnm,id:mp-705765} |
| RD_431198138552_000 | computation | Reference Data From Materials Project: {formula:Li7Ti11O24,spaceGroup:Pm,id:mp-766543} |
| RD_431234648806_000 | computation | Reference Data From Materials Project: {formula:Yb3Sm3S8,spaceGroup:C2,id:mp-676562} |
| RD_431253466884_000 | computation | Reference Data From Materials Project: {formula:TeIr,spaceGroup:P6_3/mmc,id:mp-10187} |
| RD_431253889301_000 | computation | Reference Data From Materials Project: {formula:Cs2Ta6PbCl18,spaceGroup:R-3,id:mp-569879} |
| RD_431259116951_000 | computation | Reference Data From Materials Project: {formula:Li3Co(BO3)2,spaceGroup:P-1,id:mp-769782} |
| RD_431264683533_000 | computation | Reference Data From Materials Project: {formula:NaMgF3,spaceGroup:Pm-3m,id:mp-560399} |
| RD_431265203935_000 | computation | Reference Data From Materials Project: {formula:KPO3,spaceGroup:P2_1/c,id:mp-557880} |
| RD_431273354817_000 | computation | Reference Data From Materials Project: {formula:TiMn2Ga,spaceGroup:Fm-3m,id:mp-865780} |
| RD_431278101388_000 | computation | Reference Data From Materials Project: {formula:Li5(BiO3)4,spaceGroup:P-1,id:mp-867727} |
| RD_431294529135_000 | computation | Reference Data From Materials Project: {formula:Na2CrO4,spaceGroup:P-1,id:mp-763958} |
| RD_431310192352_000 | computation | Reference Data From Materials Project: {formula:YMgZn,spaceGroup:P-62m,id:mp-6908} |
| RD_431321786015_000 | computation | Reference Data From Materials Project: {formula:Bi7(S3Cl)3,spaceGroup:Pm,id:mp-676611} |
| RD_431338216850_000 | computation | Reference Data From Materials Project: {formula:Sm2IrPd,spaceGroup:Fm-3m,id:mp-867142} |
| RD_431340892196_000 | computation | Reference Data From Materials Project: {formula:KSrVO4,spaceGroup:P2_12_12_1,id:mp-628859} |
| RD_431371568419_000 | computation | Reference Data From Materials Project: {formula:CaInAu2,spaceGroup:Fm-3m,id:mp-861960} |
| RD_431441994141_000 | computation | Reference Data From Materials Project: {formula:Er(PO3)3,spaceGroup:P2_1/m,id:mp-27939} |
| RD_431444949911_000 | computation | Reference Data From Materials Project: {formula:LiAlB14,spaceGroup:Imcm,id:mp-8204} |
| RD_431465917826_000 | computation | Reference Data From Materials Project: {formula:YbTi2CdO6F,spaceGroup:Imcm,id:mp-677010} |
| RD_431472498608_000 | computation | Reference Data From Materials Project: {formula:Gd3GaO6,spaceGroup:Ccm2_1,id:mp-3594} |
| RD_431476430136_000 | computation | Reference Data From Materials Project: {formula:Cr2CoO4,spaceGroup:Fd-3m,id:mp-24868} |
| RD_431488393411_000 | computation | Reference Data From Materials Project: {formula:CsPrHgSe3,spaceGroup:Cmcm,id:mp-7211} |
| RD_431501831803_000 | computation | Reference Data From Materials Project: {formula:Tl2SiS3,spaceGroup:P-1,id:mp-8190} |
| RD_431522559880_000 | computation | Reference Data From Materials Project: {formula:Gd2Al6Si4Pt,spaceGroup:R-3m,id:mp-637030} |
| RD_431532691160_000 | computation | Reference Data From Materials Project: {formula:CoO,spaceGroup:F-43m,id:mp-715460} |
| RD_431533424866_000 | computation | Reference Data From Materials Project: {formula:Lu2FeS4,spaceGroup:Fd-3m,id:mp-14306} |
| RD_431558609943_000 | computation | Reference Data From Materials Project: {formula:Li3Fe7O12,spaceGroup:C2,id:mp-762465} |
| RD_431613697564_000 | computation | Reference Data From Materials Project: {formula:La5Mn7Co(PbO8)3,spaceGroup:P1,id:mp-705288} |
| RD_431642134037_000 | computation | Reference Data From Materials Project: {formula:Sb2PbO6,spaceGroup:P-31m,id:mp-20727} |
| RD_431658582832_000 | computation | Reference Data From Materials Project: {formula:PrBiO4,spaceGroup:Pnna,id:mp-770111} |
| RD_431661413594_000 | computation | Reference Data From Materials Project: {formula:Dy(CuO2)2,spaceGroup:I4_1/a,id:mp-9420} |
| RD_431664590425_000 | computation | Reference Data From Materials Project: {formula:Na3CuBPO7,spaceGroup:P2_1/m,id:mp-756517} |
| RD_431683696187_000 | computation | Reference Data From Materials Project: {formula:Ni4P16W,spaceGroup:C2/c,id:mp-30542} |
| RD_431698421207_000 | computation | Reference Data From Materials Project: {formula:KLi2Sb(PO4)2,spaceGroup:P1,id:mp-759715} |
| RD_431703043477_000 | computation | Reference Data From Materials Project: {formula:Ac3Sn,spaceGroup:Pm-3m,id:mp-861939} |
| RD_431715213018_000 | computation | Reference Data From Materials Project: {formula:ScVFe,spaceGroup:F-43m,id:mp-631302} |
| RD_431719533007_000 | computation | Reference Data From Materials Project: {formula:HfV2O7,spaceGroup:Pa3,id:mp-505679} |
| RD_431728661134_000 | computation | Reference Data From Materials Project: {formula:Sm2Se2O,spaceGroup:Pnma,id:mp-755184} |
| RD_431751212502_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_431779150024_000 | computation | Reference Data From Materials Project: {formula:RbPH4O5,spaceGroup:P2_1/c,id:mp-703312} |
| RD_431783725764_000 | computation | Reference Data From Materials Project: {formula:NaSmGeO4,spaceGroup:Pcmn,id:mp-555904} |
| RD_431786460176_000 | computation | Reference Data From Materials Project: {formula:LiCo5O5F,spaceGroup:P3m1,id:mp-764225} |
| RD_431810474531_000 | computation | Reference Data From Materials Project: {formula:Li(PrGe3)2,spaceGroup:Cmmm,id:mp-4960} |
| RD_431820333354_000 | computation | Reference Data From Materials Project: {formula:ScHg3,spaceGroup:P6_3/mmc,id:mp-30722} |
| RD_431820401322_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:Pm-3m,id:mp-19390} |
| RD_431823938212_000 | computation | Te in AFLOW crystal prototype A_oC2_65_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_431825097123_000 | computation | Reference Data From Materials Project: {formula:CuAu3,spaceGroup:Pm-3m,id:mp-2103} |
| RD_431870236479_000 | computation | Reference Data From Materials Project: {formula:Ce(Al2Cu)4,spaceGroup:I4/mmm,id:mp-20003} |
| RD_431874264746_000 | computation | Reference Data From Materials Project: {formula:Mn4Be3Ge3SeO12,spaceGroup:P-43n,id:mp-25766} |
| RD_431876245114_000 | computation | Reference Data From Materials Project: {formula:KAgO,spaceGroup:I4/mmm,id:mp-3074} |
| RD_431896758784_000 | computation | Reference Data From Materials Project: {formula:LiMnPH2O5,spaceGroup:Pmn2_1,id:mp-780882} |
| RD_431914792758_000 | computation | Reference Data From Materials Project: {formula:K2Rb2Re6S13,spaceGroup:C2/c,id:mp-650124} |
| RD_431922884323_000 | computation | Reference Data From Materials Project: {formula:NaAcTl2,spaceGroup:Fm-3m,id:mp-865090} |
| RD_431924908233_000 | computation | Reference Data From Materials Project: {formula:Cu2Te2Br2O5,spaceGroup:P-4,id:mp-542807} |
| RD_431929339338_000 | computation | Reference Data From Materials Project: {formula:Cs2TeO3,spaceGroup:P321,id:mp-614803} |
| RD_431930916007_000 | computation | Reference Data From Materials Project: {formula:Ca(Ni2B)6,spaceGroup:R-3m,id:mp-21312} |
| RD_431939382741_000 | computation | ClNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_431940180076_000 | computation | Reference Data From Materials Project: {formula:Li2CrFeO4,spaceGroup:P2/m,id:mp-769983} |
| RD_431942657250_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2O4,spaceGroup:Imma,id:mp-33314} |
| RD_431963142322_000 | computation | ClK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_431967167114_000 | computation | Reference Data From Materials Project: {formula:Ga2TeO6,spaceGroup:P4_2/mnm,id:mp-28931} |
| RD_431968563677_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3CoO8,spaceGroup:P2_13,id:mp-761957} |
| RD_431979696296_000 | computation | Reference Data From Materials Project: {formula:Sb2O3,spaceGroup:Pnmm,id:mp-560607} |
| RD_431980526490_000 | computation | Reference Data From Materials Project: {formula:RbUAuSe3,spaceGroup:Cmcm,id:mp-867830} |
| RD_431984976875_000 | computation | Reference Data From Materials Project: {formula:Be2TlF5,spaceGroup:C2/c,id:mp-27187} |
| RD_432068268263_000 | computation | Reference Data From Materials Project: {formula:SnSb,spaceGroup:F-43m,id:mp-16365} |
| RD_432069123891_000 | computation | Reference Data From Materials Project: {formula:Sr2H6Ru,spaceGroup:Fm-3m,id:mp-24292} |
| RD_432083043317_000 | computation | BO in AFLOW crystal prototype A2B3_hP15_152_c_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_432097928781_000 | computation | Reference Data From Materials Project: {formula:BaVS3,spaceGroup:P6_3/mmc,id:mp-4227} |
| RD_432136534310_000 | computation | Reference Data From Materials Project: {formula:Hf2Ga3,spaceGroup:F2dd,id:mp-11441} |
| RD_432143072145_000 | computation | Reference Data From Materials Project: {formula:Rb2GaSb2,spaceGroup:Pcmn,id:mp-29371} |
| RD_432143477752_000 | computation | Reference Data From Materials Project: {formula:FeSe,spaceGroup:Pm-3m,id:mp-20120} |
| RD_432154357637_000 | computation | U in AFLOW crystal prototype A_oC4_63_c (alpha-Uranium). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_432162606389_000 | computation | Reference Data From Materials Project: {formula:Tl3AsS4,spaceGroup:Pnam,id:mp-5704} |
| RD_432209133104_000 | computation | Reference Data From Materials Project: {formula:Li2AgSn,spaceGroup:Fm-3m,id:mp-30350} |
| RD_432238893784_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_085896331391_000 and ClusterEnergyAndForces_5atom_Si__TE_085896331391_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_432260822859_000 | computation | Reference Data From Materials Project: {formula:K3Na(RuO4)2,spaceGroup:P-3m1,id:mp-12047} |
| RD_432262946154_000 | computation | Reference Data From Materials Project: {formula:Mo(PO3)5,spaceGroup:P2_1/c,id:mp-696012} |
| RD_432290500033_000 | computation | Reference Data From Materials Project: {formula:Li4Ti4V4NiO18,spaceGroup:Pbam,id:mp-769451} |
| RD_432340146857_000 | computation | Reference Data From Materials Project: {formula:ZrCoBi,spaceGroup:F-43m,id:mp-31451} |
| RD_432354521906_000 | computation | Reference Data From Materials Project: {formula:TbBr3,spaceGroup:P6_3/mmc,id:mp-867247} |
| RD_432362075986_000 | computation | Reference Data From Materials Project: {formula:NaTeH12(CO)3,spaceGroup:P-31c,id:mp-558463} |
| RD_432377497532_000 | computation | Reference Data From Materials Project: {formula:KV5Co(H8O11)2,spaceGroup:P-1,id:mp-776014} |
| RD_432379436536_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:P2_1,id:mp-866504} |
| RD_432402070923_000 | computation | C in AFLOW crystal prototype A_oC16_65_mn. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_432402416582_000 | computation | Reference Data From Materials Project: {formula:Ba3NdRu2O9,spaceGroup:C2/c,id:mp-6580} |
| RD_432404645919_000 | computation | Reference Data From Materials Project: {formula:YbSnPd2,spaceGroup:Fm-3m,id:mp-4053} |
| RD_432423964801_000 | computation | Reference Data From Materials Project: {formula:In15SnO24,spaceGroup:C2,id:mp-766006} |
| RD_432450389862_000 | computation | Reference Data From Materials Project: {formula:CsH7(C2O5)2,spaceGroup:P-1,id:mp-721753} |
| RD_432456661522_000 | computation | Reference Data From Materials Project: {formula:ScGa3,spaceGroup:Pm-3m,id:mp-932} |
| RD_432460151118_000 | computation | Reference Data From Materials Project: {formula:YSnAu,spaceGroup:P6_3mc,id:mp-567197} |
| RD_432477817045_000 | computation | Reference Data From Materials Project: {formula:DyRh2,spaceGroup:Fd-3m,id:mp-1388} |
| RD_432498062369_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-776212} |
| RD_432507758767_000 | computation | Reference Data From Materials Project: {formula:Cu2HgI4,spaceGroup:Cccm,id:mp-673698} |
| RD_432528448172_000 | computation | Reference Data From Materials Project: {formula:K2Ge2Pb2O7,spaceGroup:P-3,id:mp-608014} |
| RD_432572028536_000 | computation | Reference Data From Materials Project: {formula:Li3ScN2,spaceGroup:Ia3,id:mp-542435} |
| RD_432577825838_000 | computation | NU in AFLOW crystal prototype A3B2_hP5_164_ad_d (La2O3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_432598823226_000 | computation | Reference Data From Materials Project: {formula:LiAgTe,spaceGroup:F-43m,id:mp-962069} |
| RD_432599960313_000 | computation | Reference Data From Materials Project: {formula:Li3V4(OF3)3,spaceGroup:P1,id:mp-850774} |
| RD_432610526662_000 | computation | Reference Data From Materials Project: {formula:VOF2,spaceGroup:P-1,id:mp-764479} |
| RD_432612651107_000 | computation | Reference Data From Materials Project: {formula:NdO2,spaceGroup:C2/m,id:mp-31049} |
| RD_432635760558_000 | computation | CaSi in AFLOW crystal prototype AB2_hP3_164_a_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_432651491608_000 | computation | Reference Data From Materials Project: {formula:LiV24O58,spaceGroup:P1,id:mp-765490} |
| RD_432653697148_000 | computation | Reference Data From Materials Project: {formula:BaCu(SeO3)2,spaceGroup:C2/c,id:mp-9639} |
| RD_432690717516_000 | computation | Reference Data From Materials Project: {formula:Nb2PbO6,spaceGroup:Cc2m,id:mp-773965} |
| RD_432700896354_000 | computation | Reference Data From Materials Project: {formula:Li2Sn(PO3)4,spaceGroup:P2_1/c,id:mp-26271} |
| RD_432708613653_000 | computation | Reference Data From Materials Project: {formula:KXeO3F,spaceGroup:P2_1nb,id:mp-554762} |
| RD_432712316592_000 | computation | Reference Data From Materials Project: {formula:AlOs,spaceGroup:Pm-3m,id:mp-875} |
| RD_432721334926_000 | computation | Reference Data From Materials Project: {formula:FeP2(H4O5)2,spaceGroup:P2_1/c,id:mp-743779} |
| RD_432736073640_000 | computation | Reference Data From Materials Project: {formula:Ba2LaI7,spaceGroup:P2_1,id:mp-772140} |
| RD_432739130030_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:Pm,id:mp-779315} |
| RD_432743652924_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_567580177712_000 and ClusterEnergyAndForces_4atom_Si__TE_567580177712_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_432754664647_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_432794883089_000 | computation | Reference Data From Materials Project: {formula:CuTeO3,spaceGroup:Pbnm,id:mp-20977} |
| RD_432812740343_000 | computation | Reference Data From Materials Project: {formula:Li2FeF5,spaceGroup:Pnma,id:mp-778059} |
| RD_432825557940_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Cs, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-11832) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_432831374585_000 | computation | Reference Data From Materials Project: {formula:Ca(HO)2,spaceGroup:C2,id:mp-626878} |
| RD_432885197216_000 | computation | Reference Data From Materials Project: {formula:Na3AsSe3,spaceGroup:P2_13,id:mp-8686} |
| RD_432886918454_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(CO3)2,spaceGroup:F2dd,id:mp-768000} |
| RD_432895900978_000 | computation | Reference Data From Materials Project: {formula:ZnH10C4N6(ClO2)2,spaceGroup:P2_1/c,id:mp-707071} |
| RD_432912311283_000 | computation | Reference Data From Materials Project: {formula:CsPbCl3,spaceGroup:R32,id:mp-675022} |
| RD_432929639944_000 | computation | Reference Data From Materials Project: {formula:MgCdAu2,spaceGroup:Fm-3m,id:mp-865150} |
| RD_432933052442_000 | computation | Reference Data From Materials Project: {formula:InSbS3,spaceGroup:Pmnb,id:mp-21365} |
| RD_432949292726_000 | computation | Reference Data From Materials Project: {formula:Li2LaIn,spaceGroup:Fm-3m,id:mp-866193} |
| RD_432957684651_000 | computation | AsGa in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_432961783656_000 | computation | Reference Data From Materials Project: {formula:PHSF2,spaceGroup:P2_1/c,id:mp-642795} |
| RD_432991967547_000 | computation | Reference Data From Materials Project: {formula:LaMgGa,spaceGroup:P-62m,id:mp-21509} |
| RD_432992527541_000 | computation | Reference Data From Materials Project: {formula:Sc2CuAu,spaceGroup:Fm-3m,id:mp-867756} |
| RD_433012846504_000 | computation | Reference Data From Materials Project: {formula:OsO2,spaceGroup:P4_2/mnm,id:mp-996} |
| RD_433017852961_000 | computation | Reference Data From Materials Project: {formula:La10Mn9O30,spaceGroup:P-1,id:mp-698607} |
| RD_433021344051_000 | computation | Reference Data From Materials Project: {formula:LiYF4,spaceGroup:I4_1/a,id:mp-3700} |
| RD_433022231305_000 | computation | Reference Data From Materials Project: {formula:Li6CuF8,spaceGroup:C2/m,id:mp-753268} |
| RD_433026452635_000 | computation | Reference Data From Materials Project: {formula:TiS2,spaceGroup:Fd-3m,id:mp-9027} |
| RD_433044589971_000 | computation | Reference Data From Materials Project: {formula:Be2CoH20N2(O3F4)2,spaceGroup:P2_1/c,id:mp-25732} |
| RD_433046886986_000 | computation | Reference Data From Materials Project: {formula:Ni2W3N,spaceGroup:P4_132,id:mp-505341} |
| RD_433077289539_000 | computation | Reference Data From Materials Project: {formula:Na(CO)2,spaceGroup:P2_1/c,id:mp-557976} |
| RD_433086942842_000 | computation | Reference Data From Materials Project: {formula:In3NO3,spaceGroup:R-3m,id:mp-778848} |
| RD_433089491561_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I-4,id:mp-554151} |
| RD_433095958462_000 | computation | Reference Data From Materials Project: {formula:Y2FeB,spaceGroup:F-43m,id:mp-631661} |
| RD_433103309583_000 | computation | Reference Data From Materials Project: {formula:Li3SbS4,spaceGroup:Pmn2_1,id:mp-756316} |
| RD_433105437913_000 | computation | Reference Data From Materials Project: {formula:Fe2OF3,spaceGroup:Cm2m,id:mp-763054} |
| RD_433115686053_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)3,spaceGroup:P2_12_12_1,id:mp-780193} |
| RD_433130525778_000 | computation | Reference Data From Materials Project: {formula:ZrP,spaceGroup:P6_3/mmc,id:mp-11345} |
| RD_433138394627_000 | computation | Reference Data From Materials Project: {formula:GaP,spaceGroup:F-43m,id:mp-2490} |
| RD_433147094488_000 | computation | Reference Data From Materials Project: {formula:Ti2Ni,spaceGroup:Fd-3m,id:mp-1808} |
| RD_433158077005_000 | computation | Reference Data From Materials Project: {formula:NiRuBr2,spaceGroup:Fm-3m,id:mp-631488} |
| RD_433162947920_000 | computation | Reference Data From Materials Project: {formula:KSi2Hg,spaceGroup:F-43m,id:mp-631408} |
| RD_433200555549_000 | computation | Reference Data From Materials Project: {formula:Mn(Ni3O4)2,spaceGroup:Fm-3m,id:mp-19442} |
| RD_433209025141_000 | computation | Reference Data From Materials Project: {formula:BaAlGe,spaceGroup:P-6m2,id:mp-13272} |
| RD_433212895982_000 | computation | Reference Data From Materials Project: {formula:Sb2(SO4)3,spaceGroup:R-3c,id:mp-768500} |
| RD_433215335835_000 | computation | Reference Data From Materials Project: {formula:Mn3CoCu2(PO4)6,spaceGroup:R3,id:mp-763154} |
| RD_433223848656_000 | computation | Reference Data From Materials Project: {formula:V5Si3,spaceGroup:P6_3/mcm,id:mp-570483} |
| RD_433233748886_000 | computation | Reference Data From Materials Project: {formula:Na5GdO4,spaceGroup:P2_1mn,id:mp-755870} |
| RD_433263989103_000 | computation | Reference Data From Materials Project: {formula:ScZnPt2,spaceGroup:Fm-3m,id:mp-867768} |
| RD_433273626465_000 | computation | Reference Data From Materials Project: {formula:Ce4ThO10,spaceGroup:C2/m,id:mp-766123} |
| RD_433273711176_000 | computation | Reference Data From Materials Project: {formula:CuAsS,spaceGroup:Pmcn,id:mp-5305} |
| RD_433274641926_000 | computation | Reference Data From Materials Project: {formula:BaMnO3,spaceGroup:P6_3cm,id:mp-19267} |
| RD_433292387736_000 | computation | Reference Data From Materials Project: {formula:LuGeRu,spaceGroup:Pmnb,id:mp-22051} |
| RD_433293435718_000 | computation | Reference Data From Materials Project: {formula:Li2SnPt,spaceGroup:Fm-3m,id:mp-866202} |
| RD_433295488184_000 | computation | Reference Data From Materials Project: {formula:Ta2W2O11,spaceGroup:C2,id:mp-698696} |
| RD_433311777411_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_433331710056_000 | computation | Reference Data From Materials Project: {formula:Cd4As2I3,spaceGroup:Pa3,id:mp-27528} |
| RD_433352352225_000 | computation | Reference Data From Materials Project: {formula:Zr5Sn4,spaceGroup:P6_3/mcm,id:mp-543001} |
| RD_433374661142_000 | computation | Reference Data From Materials Project: {formula:Cu4(PO4)3,spaceGroup:P-1,id:mp-673151} |
| RD_433380887369_000 | computation | Reference Data From Materials Project: {formula:LiVSO4F3,spaceGroup:P1,id:mp-769603} |
| RD_433402944764_000 | computation | Reference Data From Materials Project: {formula:Cs2HgI4,spaceGroup:P2_1/m,id:mp-28421} |
| RD_433407746309_000 | computation | Reference Data From Materials Project: {formula:GdAg,spaceGroup:Pm-3m,id:mp-542779} |
| RD_433416259080_000 | computation | Reference Data From Materials Project: {formula:Li2NiGe3O8,spaceGroup:P4_332,id:mp-32316} |
| RD_433434935340_000 | computation | Reference Data From Materials Project: {formula:Li12V3FeP4(CO7)4,spaceGroup:Pm,id:mp-767693} |
| RD_433438391562_000 | computation | Reference Data From Materials Project: {formula:CoBH18Br2(N3F2)2,spaceGroup:P2_1/c,id:mp-569520} |
| RD_433454510825_000 | computation | Reference Data From Materials Project: {formula:Lu2MnS4,spaceGroup:Fd-3m,id:mp-14305} |
| RD_433463376415_000 | computation | Reference Data From Materials Project: {formula:La3InB,spaceGroup:Pm-3m,id:mp-20590} |
| RD_433478082875_000 | computation | Reference Data From Materials Project: {formula:CaP2H6O7,spaceGroup:P-1,id:mp-24452} |
| RD_433489624619_000 | computation | Reference Data From Materials Project: {formula:LaMg2,spaceGroup:Fd-3m,id:mp-1909} |
| RD_433503618331_000 | computation | Reference Data From Materials Project: {formula:Sr(PN2)2,spaceGroup:P6_3,id:mp-645364} |
| RD_433511973162_000 | computation | Reference Data From Materials Project: {formula:Np3Se4,spaceGroup:I-43d,id:mp-570181} |
| RD_433528884373_000 | computation | Reference Data From Materials Project: {formula:GaN,spaceGroup:Fm-3m,id:mp-2853} |
| RD_433543328944_000 | computation | Reference Data From Materials Project: {formula:Zn8B3H3O14,spaceGroup:R32,id:mp-555808} |
| RD_433548059665_000 | computation | Reference Data From Materials Project: {formula:Li4Bi2C4SO16,spaceGroup:Fddd,id:mp-768991} |
| RD_433548494449_000 | computation | OSi in AFLOW crystal prototype A2B_hR36_166_fg2h_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_433570874440_000 | computation | Reference Data From Materials Project: {formula:Li7Ti5Mn12O32,spaceGroup:P1,id:mp-771056} |
| RD_433576129326_000 | computation | Reference Data From Materials Project: {formula:V4O5F7,spaceGroup:P1,id:mp-764736} |
| RD_433589993549_000 | computation | Reference Data From Materials Project: {formula:SbOF3,spaceGroup:P-42_1m,id:mp-758096} |
| RD_433593297522_000 | computation | AlH in AFLOW crystal prototype AB3_hR8_167_b_e (metal-oxide; O1Zr3, ICSD #27023). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_433604398555_000 | computation | BN in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_433605442689_000 | computation | Reference Data From Materials Project: {formula:Tm2ZnPt,spaceGroup:Fm-3m,id:mp-865338} |
| RD_433620899629_000 | computation | Reference Data From Materials Project: {formula:TiMnV4O12,spaceGroup:C2,id:mp-782700} |
| RD_433624464901_000 | computation | Reference Data From Materials Project: {formula:Ti(PO3)4,spaceGroup:C2/c,id:mp-752705} |
| RD_433629810559_000 | computation | AsGa in AFLOW crystal prototype AB_cP16_205_c_c (SC16). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_433669902392_000 | computation | Reference Data From Materials Project: {formula:Ag11Hg9,spaceGroup:P3m1,id:mp-770433} |
| RD_433670944512_000 | computation | Reference Data From Materials Project: {formula:TiAlCo2,spaceGroup:Fm-3m,id:mp-5407} |
| RD_433675357479_000 | computation | Reference Data From Materials Project: {formula:Ba3La2Cl12,spaceGroup:P-1,id:mp-772017} |
| RD_433697877561_000 | computation | BO in AFLOW crystal prototype A2B3_hP15_152_c_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_433699945399_000 | computation | Reference Data From Materials Project: {formula:VCrO3,spaceGroup:P1,id:mp-769640} |
| RD_433704019618_000 | computation | Reference Data From Materials Project: {formula:CdCO3,spaceGroup:R-3m,id:mp-654812} |
| RD_433742802359_000 | computation | Reference Data From Materials Project: {formula:NdRu2,spaceGroup:Fd-3m,id:mp-1781} |
| RD_433743179204_000 | computation | Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:P1,id:mp-780644} |
| RD_433743264688_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_433745420283_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P-1,id:mp-850965} |
| RD_433759555887_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_479981760251_000 and ClusterEnergyAndForces_3atom_Si__TE_479981760251_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_433782293764_000 | computation | Reference Data From Materials Project: {formula:GdH12(ClO2)3,spaceGroup:P2/c,id:mp-23989} |
| RD_433783584500_000 | computation | Reference Data From Materials Project: {formula:NiSb,spaceGroup:P6_3/mmc,id:mp-810} |
| RD_433787678268_000 | computation | Reference Data From Materials Project: {formula:K2SrCdSb2,spaceGroup:Pmc2_1,id:mp-867336} |
| RD_433800455850_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_598407949599_000 and ClusterEnergyAndForces_3atom_Si__TE_598407949599_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_433829214020_000 | computation | Reference Data From Materials Project: {formula:Zr4Fe2H2O,spaceGroup:Fd-3m,id:mp-644763} |
| RD_433831388608_000 | computation | Reference Data From Materials Project: {formula:NaSiAu3,spaceGroup:Pa3,id:mp-13673} |
| RD_433843408464_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-680112} |
| RD_433846937569_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Sn(PO4)4,spaceGroup:Pm,id:mp-767327} |
| RD_433854030928_000 | computation | Reference Data From Materials Project: {formula:LiPd,spaceGroup:P-6m2,id:mp-2744} |
| RD_433877212678_000 | computation | Reference Data From Materials Project: {formula:Li5V6(CuO4)6,spaceGroup:P2_1/c,id:mp-775734} |
| RD_433884699301_000 | computation | Reference Data From Materials Project: {formula:Cs2MnF6,spaceGroup:Fm-3m,id:mp-557912} |
| RD_433888160727_000 | computation | Reference Data From Materials Project: {formula:Eu2PtAu,spaceGroup:Fm-3m,id:mp-867502} |
| RD_433895775273_000 | computation | Reference Data From Materials Project: {formula:TmNbOs2,spaceGroup:Fm-3m,id:mp-865241} |
| RD_433902899174_000 | computation | Reference Data From Materials Project: {formula:Yb5Bi3,spaceGroup:Pcmn,id:mp-567280} |
| RD_433909428697_000 | computation | Reference Data From Materials Project: {formula:F2,spaceGroup:Pm-3n,id:mp-21848} |
| RD_433915942188_000 | computation | Reference Data From Materials Project: {formula:Mg8Mn3O11,spaceGroup:R-3m,id:mp-767183} |
| RD_433934846566_000 | computation | Reference Data From Materials Project: {formula:Rb3BiBr6,spaceGroup:Pbnm,id:mp-27147} |
| RD_433940597827_000 | computation | Reference Data From Materials Project: {formula:LiMnNbO4,spaceGroup:P4_322,id:mp-868644} |
| RD_433958743971_000 | computation | Reference Data From Materials Project: {formula:Li3Pd,spaceGroup:Fm-3m,id:mp-11489} |
| RD_433979266770_000 | computation | Reference Data From Materials Project: {formula:CuS2,spaceGroup:Pa3,id:mp-1068} |
| RD_433982849974_000 | computation | Fe in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_433999468515_000 | computation | Reference Data From Materials Project: {formula:TlS,spaceGroup:Pm-3m,id:mp-10632} |
| RD_434021621650_000 | computation | Reference Data From Materials Project: {formula:EuNaTl2,spaceGroup:Fm-3m,id:mp-866047} |
| RD_434044277987_000 | computation | Reference Data From Materials Project: {formula:YbCd,spaceGroup:Pm-3m,id:mp-1857} |
| RD_434058503796_000 | computation | Reference Data From Materials Project: {formula:Eu3Sn,spaceGroup:P6_3/mmc,id:mp-867368} |
| RD_434070684221_000 | computation | Reference Data From Materials Project: {formula:Sm2Ru2O7,spaceGroup:Fd-3m,id:mp-17113} |
| RD_434078137728_000 | computation | Reference Data From Materials Project: {formula:Ca2H2S2O7,spaceGroup:Pbna,id:mp-696490} |
| RD_434087848762_000 | computation | Reference Data From Materials Project: {formula:Se,spaceGroup:P2_1/c,id:mp-570481} |
| RD_434098056867_000 | computation | Reference Data From Materials Project: {formula:H3CS,spaceGroup:P2_1/c,id:mp-554676} |
| RD_434146327572_000 | computation | Reference Data From Materials Project: {formula:CdHg2,spaceGroup:I4/mmm,id:mp-30488} |
| RD_434160064186_000 | computation | Reference Data From Materials Project: {formula:BaYSc,spaceGroup:F-43m,id:mp-631495} |
| RD_434172351346_000 | computation | Reference Data From Materials Project: {formula:Na2SnPCO7,spaceGroup:P2_1/m,id:mp-768137} |