An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
Choose from the tab above to sort the models in different ways.
| Reference Data | Data Method | Description |
|---|---|---|
| RD_011894428717_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P-1,id:mp-769944} |
| RD_011918882717_000 | computation | Reference Data From Materials Project: {formula:KTlO,spaceGroup:C2/m,id:mp-27716} |
| RD_011942366296_000 | computation | Reference Data From Materials Project: {formula:NiCO3,spaceGroup:R-3c,id:mp-19147} |
| RD_011956581748_000 | computation | C in AFLOW crystal prototype A_hR4_166_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': 0} |
| RD_011963997961_000 | computation | Reference Data From Materials Project: {formula:Ti2ZnRe,spaceGroup:Fm-3m,id:mp-866183} |
| RD_011964698713_000 | computation | Reference Data From Materials Project: {formula:V3(O2F)2,spaceGroup:P1,id:mp-780828} |
| RD_011977460845_000 | computation | Reference Data From Materials Project: {formula:MnTlH2OF4,spaceGroup:C2/c,id:mp-743564} |
| RD_011979196849_000 | computation | Reference Data From Materials Project: {formula:Y4Ga2O9,spaceGroup:P2_1/c,id:mp-769409} |
| RD_011983163847_000 | computation | Reference Data From Materials Project: {formula:LiFeO3,spaceGroup:C2/m,id:mp-763700} |
| RD_011991969816_000 | computation | Reference Data From Materials Project: {formula:K2ReCl5O,spaceGroup:Pcmn,id:mp-556347} |
| RD_012001596120_000 | computation | Reference Data From Materials Project: {formula:Er3CrS6,spaceGroup:Pmnn,id:mp-18420} |
| RD_012004422678_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-557308} |
| RD_012019207581_000 | computation | Reference Data From Materials Project: {formula:TlCu5Se3,spaceGroup:P4_2/mnm,id:mp-541923} |
| RD_012019809411_000 | computation | Reference Data From Materials Project: {formula:La3C2I3,spaceGroup:C222_1,id:mp-569686} |
| RD_012037227745_000 | computation | Reference Data From Materials Project: {formula:Dy5NiPb3,spaceGroup:P6_3/mcm,id:mp-640372} |
| RD_012037832250_000 | computation | Sn in AFLOW crystal prototype A_tI4_141_a (betaSn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_012072662828_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_235416817122_000 and ClusterEnergyAndForces_4atom_Si__TE_235416817122_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_012089527086_000 | computation | Reference Data From Materials Project: {formula:Y4InIr,spaceGroup:F-43m,id:mp-672679} |
| RD_012099067759_000 | computation | Reference Data From Materials Project: {formula:NiP2(H4O5)2,spaceGroup:P2_1/c,id:mp-542954} |
| RD_012113615872_000 | computation | Reference Data From Materials Project: {formula:CoSb3,spaceGroup:Im3,id:mp-1317} |
| RD_012122896132_000 | computation | Reference Data From Materials Project: {formula:Y3DyO6,spaceGroup:C2,id:mp-757197} |
| RD_012125452185_000 | computation | Reference Data From Materials Project: {formula:Ba,spaceGroup:P6/mmm,id:mp-605790} |
| RD_012134677096_000 | computation | Reference Data From Materials Project: {formula:Nb4Ni2C,spaceGroup:Fd-3m,id:mp-864841} |
| RD_012138590020_000 | computation | Reference Data From Materials Project: {formula:Na2SiF6,spaceGroup:P321,id:mp-3775} |
| RD_012148271660_000 | computation | Reference Data From Materials Project: {formula:Zn(InS2)2,spaceGroup:P3m1,id:mp-22253} |
| RD_012151852590_000 | computation | AlSm in AFLOW crystal prototype AB_oP16_57_cd_2d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_012157299271_000 | computation | Reference Data From Materials Project: {formula:DyRh,spaceGroup:Pm-3m,id:mp-232} |
| RD_012164003479_000 | computation | Reference Data From Materials Project: {formula:BeSiRh2,spaceGroup:Fm-3m,id:mp-867767} |
| RD_012176452946_000 | computation | Reference Data From Materials Project: {formula:Co3P4O15,spaceGroup:Pn2_1a,id:mp-850473} |
| RD_012184791832_000 | computation | Reference Data From Materials Project: {formula:LiCuO2,spaceGroup:P3m1,id:mp-754912} |
| RD_012207123617_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_012210754947_000 | computation | Reference Data From Materials Project: {formula:Li6MnV3(PO4)6,spaceGroup:P1,id:mp-764585} |
| RD_012211163568_000 | computation | Reference Data From Materials Project: {formula:MnCd6O8,spaceGroup:Fm-3m,id:mp-761295} |
| RD_012213834672_000 | computation | Reference Data From Materials Project: {formula:Ho2CF2,spaceGroup:P-3m1,id:mp-9006} |
| RD_012222088616_000 | computation | Reference Data From Materials Project: {formula:Sr2PbO4,spaceGroup:Pmcb,id:mp-20944} |
| RD_012233906265_000 | computation | Reference Data From Materials Project: {formula:H4CN2O,spaceGroup:P4_12_12,id:mp-720526} |
| RD_012278835967_000 | computation | Reference Data From Materials Project: {formula:Li5FeS4,spaceGroup:Pmmn,id:mp-756173} |
| RD_012286372936_000 | computation | Reference Data From Materials Project: {formula:Li10Mn3F16,spaceGroup:R-3m,id:mp-778351} |
| RD_012304804833_000 | computation | KNa 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': 0} |
| RD_012326527300_000 | computation | Reference Data From Materials Project: {formula:LiNdTiO4,spaceGroup:P4/nmm,id:mp-10520} |
| RD_012339085409_000 | computation | Reference Data From Materials Project: {formula:NaSe,spaceGroup:P6_3/mmc,id:mp-15668} |
| RD_012351856449_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_012368336402_000 | computation | FeNi in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_012373279500_000 | computation | Reference Data From Materials Project: {formula:Ho2C,spaceGroup:R-3m,id:mp-1640} |
| RD_012374316604_000 | computation | Reference Data From Materials Project: {formula:RuC,spaceGroup:P-6m2,id:mp-10030} |
| RD_012378722789_000 | computation | Reference Data From Materials Project: {formula:LuPO4,spaceGroup:I4_1/a,id:mp-555586} |
| RD_012378939458_000 | computation | Reference Data From Materials Project: {formula:Co3Cu3(TeO8)2,spaceGroup:P1,id:mp-761933} |
| RD_012398464948_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_012403750445_000 | computation | Reference Data From Materials Project: {formula:Zr(MoO4)2,spaceGroup:Pmn2_1,id:mp-636731} |
| RD_012408541930_000 | computation | Reference Data From Materials Project: {formula:Na5Mn2P2(CO7)2,spaceGroup:P-1,id:mp-769536} |
| RD_012408617122_000 | computation | AlNb in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_012462039016_000 | computation | Reference Data From Materials Project: {formula:TiCo2,spaceGroup:Fd-3m,id:mp-695} |
| RD_012462802763_000 | computation | Reference Data From Materials Project: {formula:KLiSb(PO4)2,spaceGroup:P1,id:mp-761143} |
| RD_012464009151_000 | computation | Reference Data From Materials Project: {formula:ScVRu2,spaceGroup:Fm-3m,id:mp-867137} |
| RD_012471489659_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Fe2P2(CO7)2,spaceGroup:P1,id:mp-771447} |
| RD_012474462214_000 | computation | Reference Data From Materials Project: {formula:Li4TiV4Cr4O18,spaceGroup:Pb2_1m,id:mp-767927} |
| RD_012476989993_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:Cm,id:mp-775863} |
| RD_012497798629_000 | computation | Reference Data From Materials Project: {formula:Li3(NiO2)4,spaceGroup:P-1,id:mp-764850} |
| RD_012499844742_000 | computation | Reference Data From Materials Project: {formula:NbN,spaceGroup:P6_3/mmc,id:mp-15799} |
| RD_012506804399_000 | computation | Reference Data From Materials Project: {formula:Ba2Si3Ag,spaceGroup:Fddd,id:mp-9867} |
| RD_012513043863_000 | computation | CdSe in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_012515199738_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_012516510306_000 | computation | Reference Data From Materials Project: {formula:TiH2SO6,spaceGroup:P2_12_12_1,id:mp-505139} |
| RD_012523216395_000 | computation | Reference Data From Materials Project: {formula:Yb11(U2S11)2,spaceGroup:C2/m,id:mp-683986} |
| RD_012524487409_000 | computation | Reference Data From Materials Project: {formula:Na2ThF6,spaceGroup:P321,id:mp-4829} |
| RD_012589880672_000 | computation | CO in AFLOW crystal prototype AB2_tP6_136_a_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_012594664202_000 | computation | Reference Data From Materials Project: {formula:DyBe13,spaceGroup:Fm-3c,id:mp-31189} |
| RD_012595732685_000 | computation | Reference Data From Materials Project: {formula:Li2V2Si4O11,spaceGroup:P-1,id:mp-761443} |
| RD_012602119201_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(P2O7)2,spaceGroup:P2_1,id:mp-779885} |
| RD_012614420323_000 | computation | MoS in AFLOW crystal prototype AB2_hP6_194_c_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_012664532809_000 | computation | Reference Data From Materials Project: {formula:USnPt,spaceGroup:F-43m,id:mp-30848} |
| RD_012679002170_000 | computation | Reference Data From Materials Project: {formula:LiTi2O4,spaceGroup:P2/m,id:mp-675334} |
| RD_012683993701_000 | computation | Reference Data From Materials Project: {formula:NaCeTl2,spaceGroup:Fm-3m,id:mp-865089} |
| RD_012687706371_000 | computation | Reference Data From Materials Project: {formula:CsAuBr3,spaceGroup:I4/mmm,id:mp-569548} |
| RD_012690116675_000 | computation | Reference Data From Materials Project: {formula:Ba2Fe6O11,spaceGroup:Pnmn,id:mp-652683} |
| RD_012691163624_000 | computation | Reference Data From Materials Project: {formula:TaF5,spaceGroup:C2/m,id:mp-561197} |
| RD_012695975158_000 | computation | Reference Data From Materials Project: {formula:V4(OF3)3,spaceGroup:P1,id:mp-779370} |
| RD_012696443413_000 | computation | Reference Data From Materials Project: {formula:IO2,spaceGroup:P2_1/c,id:mp-23170} |
| RD_012701204484_000 | computation | Reference Data From Materials Project: {formula:Sr16V12O39,spaceGroup:P1,id:mp-761824} |
| RD_012704727235_000 | computation | Reference Data From Materials Project: {formula:CuI,spaceGroup:P6_3mc,id:mp-569346} |
| RD_012709743654_000 | computation | Reference Data From Materials Project: {formula:ScInPt,spaceGroup:P-62m,id:mp-31297} |
| RD_012723460582_000 | computation | Reference Data From Materials Project: {formula:ScCuSn,spaceGroup:P6_3mc,id:mp-13203} |
| RD_012723689149_000 | computation | Reference Data From Materials Project: {formula:Sr(SiCu)2,spaceGroup:I4/mmm,id:mp-7877} |
| RD_012736648758_000 | computation | Reference Data From Materials Project: {formula:ScO,spaceGroup:Fm-3m,id:mp-644481} |
| RD_012775258350_000 | computation | OSi in AFLOW crystal prototype A2B_cP24_198_ab_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_012779407868_000 | computation | Reference Data From Materials Project: {formula:Li3VCr2O6,spaceGroup:C2/m,id:mp-770041} |
| RD_012779760934_000 | computation | Reference Data From Materials Project: {formula:FeSb,spaceGroup:P6_3/mmc,id:mp-2619} |
| RD_012845853810_000 | computation | Reference Data From Materials Project: {formula:TaAlCo2,spaceGroup:Fm-3m,id:mp-3340} |
| RD_012860289521_000 | computation | Reference Data From Materials Project: {formula:YH12(ClO2)3,spaceGroup:P2/c,id:mp-23958} |
| RD_012886477978_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:P6_3/mmc,id:mp-7991} |
| RD_012893878360_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(NiO4)2,spaceGroup:P-1,id:mp-763752} |
| RD_012906679762_000 | computation | Reference Data From Materials Project: {formula:CaLaHg2,spaceGroup:Fm-3m,id:mp-862846} |
| RD_012907521382_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_012908025791_000 | computation | Reference Data From Materials Project: {formula:LaCd2,spaceGroup:P6/mmm,id:mp-12055} |
| RD_012911005819_000 | computation | Reference Data From Materials Project: {formula:Cs2KTiF6,spaceGroup:Fm-3m,id:mp-6178} |
| RD_012937449906_000 | computation | Reference Data From Materials Project: {formula:Ti,spaceGroup:Im-3m,id:mp-73} |
| RD_012944302360_000 | computation | Reference Data From Materials Project: {formula:YbSnAu2,spaceGroup:Fm-3m,id:mp-865995} |
| RD_012969629182_000 | computation | Reference Data From Materials Project: {formula:Pr5AgS8,spaceGroup:I-4,id:mp-34486} |
| RD_012986897416_000 | computation | Reference Data From Materials Project: {formula:Mg(CN)2,spaceGroup:P4_2nm,id:mp-36940} |
| RD_012994298417_000 | computation | Reference Data From Materials Project: {formula:Mn2CuO4,spaceGroup:P3m1,id:mp-705626} |
| RD_012995647386_000 | computation | Reference Data From Materials Project: {formula:YIr2,spaceGroup:Fd-3m,id:mp-2762} |
| RD_013006841602_000 | computation | Reference Data From Materials Project: {formula:Rb3BrO,spaceGroup:Pm-3m,id:mp-30055} |
| RD_013027683255_000 | computation | Reference Data From Materials Project: {formula:Ta2C,spaceGroup:P-3m1,id:mp-7088} |
| RD_013030795425_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:Pbca,id:mp-866883} |
| RD_013034291903_000 | computation | Reference Data From Materials Project: {formula:V2Te2O9,spaceGroup:P2_1/c,id:mp-510228} |
| RD_013034739491_000 | computation | Reference Data From Materials Project: {formula:Yb3NaTi2(SbO7)2,spaceGroup:P2/c,id:mp-695026} |
| RD_013038586471_000 | computation | Reference Data From Materials Project: {formula:Ba8Nb7O24,spaceGroup:P3m1,id:mp-780569} |
| RD_013046808316_000 | computation | Reference Data From Materials Project: {formula:LiVOF3,spaceGroup:Pc,id:mp-764685} |
| RD_013048788316_000 | computation | Reference Data From Materials Project: {formula:K2GaP2,spaceGroup:P2_1/c,id:mp-15417} |
| RD_013062495845_000 | computation | Reference Data From Materials Project: {formula:Cu3(AsO4)2,spaceGroup:P2_1/c,id:mp-554614} |
| RD_013064312156_000 | computation | Reference Data From Materials Project: {formula:LiVO2,spaceGroup:R-3m,id:mp-19340} |
| RD_013087067604_000 | computation | Reference Data From Materials Project: {formula:Hf2BiB,spaceGroup:F-43m,id:mp-631558} |
| RD_013089123798_000 | computation | Reference Data From Materials Project: {formula:Cs3As,spaceGroup:P6_3cm,id:mp-542220} |
| RD_013089514815_000 | computation | Reference Data From Materials Project: {formula:Na2AgSb,spaceGroup:Cmcm,id:mp-7392} |
| RD_013093550010_000 | computation | Reference Data From Materials Project: {formula:TlZn(PO3)3,spaceGroup:Pbcm,id:mp-557589} |
| RD_013116736210_000 | computation | Reference Data From Materials Project: {formula:NpBe13,spaceGroup:Fm-3c,id:mp-30442} |
| RD_013126599657_000 | computation | Reference Data From Materials Project: {formula:VCu3S4,spaceGroup:P-43m,id:mp-3762} |
| RD_013146314595_000 | computation | Reference Data From Materials Project: {formula:ScTeO3F,spaceGroup:Pbnn,id:mp-13551} |
| RD_013148618670_000 | computation | Reference Data From Materials Project: {formula:In5Se5Br,spaceGroup:Pmn2_1,id:mp-510346} |
| RD_013150877334_000 | computation | Reference Data From Materials Project: {formula:YbNiSn,spaceGroup:Pmnb,id:mp-22162} |
| RD_013155541060_000 | computation | Reference Data From Materials Project: {formula:LiFe2OF5,spaceGroup:Pc,id:mp-777210} |
| RD_013168535051_000 | computation | Reference Data From Materials Project: {formula:EuCuAs,spaceGroup:P6_3/mmc,id:mp-22277} |
| RD_013181959237_000 | computation | Reference Data From Materials Project: {formula:VO2F,spaceGroup:P-1,id:mp-765735} |
| RD_013193089337_000 | computation | Reference Data From Materials Project: {formula:ZrNi2Sn,spaceGroup:Fm-3m,id:mp-19877} |
| RD_013197367452_000 | computation | Reference Data From Materials Project: {formula:PuSb,spaceGroup:Fm-3m,id:mp-2566} |
| RD_013197504653_000 | computation | Reference Data From Materials Project: {formula:NdN,spaceGroup:Fm-3m,id:mp-2599} |
| RD_013205401549_000 | computation | Reference Data From Materials Project: {formula:V2NO,spaceGroup:I4_1/amd,id:mp-690555} |
| RD_013206936281_000 | computation | Reference Data From Materials Project: {formula:ScSi2,spaceGroup:P6/mmm,id:mp-2841} |
| RD_013209744909_000 | computation | Reference Data From Materials Project: {formula:CeBe13,spaceGroup:Fm-3c,id:mp-457} |
| RD_013267686247_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P2_1cn,id:mp-763196} |
| RD_013272946936_000 | computation | Reference Data From Materials Project: {formula:Ba2Ni7F18,spaceGroup:P-1,id:mp-560626} |
| RD_013298382733_000 | computation | Reference Data From Materials Project: {formula:Nd4(GeS4)3,spaceGroup:R3c,id:mp-560086} |
| RD_013323066388_000 | computation | Reference Data From Materials Project: {formula:HfAsRh,spaceGroup:F-43m,id:mp-961719} |
| RD_013331587212_000 | computation | Reference Data From Materials Project: {formula:LiInO2,spaceGroup:I4_1/amd,id:mp-5488} |
| RD_013343422495_000 | computation | Reference Data From Materials Project: {formula:LaSc3(BO3)4,spaceGroup:C2/c,id:mp-6217} |
| RD_013355703430_000 | computation | Reference Data From Materials Project: {formula:NdP5,spaceGroup:P2_1/m,id:mp-7332} |
| RD_013356135759_000 | computation | Reference Data From Materials Project: {formula:Lu4Zn5Ge6,spaceGroup:Cmc2_1,id:mp-16190} |
| RD_013364243249_000 | computation | CaSi in AFLOW crystal prototype AB2_hR6_166_c_2c (CaSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_013367496021_000 | computation | Reference Data From Materials Project: {formula:Li5Ti2Mn5O12,spaceGroup:C2,id:mp-771552} |
| RD_013372852232_000 | computation | Reference Data From Materials Project: {formula:Rb2Cr2O7,spaceGroup:P-1,id:mp-562133} |
| RD_013375946477_000 | computation | Reference Data From Materials Project: {formula:TmH16C4N11O13,spaceGroup:P-1,id:mp-722318} |
| RD_013378791783_000 | computation | Reference Data From Materials Project: {formula:SrBe3O4,spaceGroup:P-62c,id:mp-27791} |
| RD_013391450875_000 | computation | Reference Data From Materials Project: {formula:MnF3,spaceGroup:C2/c,id:mp-556560} |
| RD_013439249722_000 | computation | Reference Data From Materials Project: {formula:AsS(ClF2)3,spaceGroup:P2_12_12_1,id:mp-556705} |
| RD_013474247666_000 | computation | Reference Data From Materials Project: {formula:Eu2Ca18P12(SO16)3,spaceGroup:P1,id:mp-677016} |
| RD_013504176517_000 | computation | Reference Data From Materials Project: {formula:ScRh2Pb,spaceGroup:Fm-3m,id:mp-862629} |
| RD_013528489266_000 | computation | Reference Data From Materials Project: {formula:Fe3PdN,spaceGroup:Pm-3m,id:mp-16334} |
| RD_013568995456_000 | computation | Reference Data From Materials Project: {formula:Li2FeCO5,spaceGroup:Pbam,id:mp-762024} |
| RD_013599192579_000 | computation | Reference Data From Materials Project: {formula:Sb2Te(SeF5)2,spaceGroup:Pbca,id:mp-6407} |
| RD_013608589729_000 | computation | Reference Data From Materials Project: {formula:GaAgTe2,spaceGroup:I-42d,id:mp-4899} |
| RD_013619868302_000 | computation | Reference Data From Materials Project: {formula:AcGaTe2,spaceGroup:Fm-3m,id:mp-861884} |
| RD_013637883919_000 | computation | Reference Data From Materials Project: {formula:CoSi,spaceGroup:P2_13,id:mp-7577} |
| RD_013643731833_000 | computation | Li in AFLOW crystal prototype A_hR3_166_ac (alpha-Sm). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_013658301835_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:Pc,id:mp-774316} |
| RD_013676224916_000 | computation | Reference Data From Materials Project: {formula:TaGaNi2,spaceGroup:Fm-3m,id:mp-21175} |
| RD_013694446773_000 | computation | Reference Data From Materials Project: {formula:MgSiN2,spaceGroup:P2_1nb,id:mp-3677} |
| RD_013710430036_000 | computation | Reference Data From Materials Project: {formula:DyAgPb,spaceGroup:P6_3mc,id:mp-510687} |
| RD_013740745196_000 | computation | Reference Data From Materials Project: {formula:Ce2MgCu2,spaceGroup:P4/mbm,id:mp-22810} |
| RD_013748183625_000 | computation | Bi in AFLOW crystal prototype A_tI2_139_a (alpha-Pa). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_013755757020_000 | computation | Reference Data From Materials Project: {formula:ScTc2Mo,spaceGroup:Fm-3m,id:mp-862723} |
| RD_013759296556_000 | computation | Reference Data From Materials Project: {formula:CdAg3,spaceGroup:P6_3/mmc,id:mp-865910} |
| RD_013805049551_000 | computation | Reference Data From Materials Project: {formula:Fe24N11,spaceGroup:C2/c,id:mp-684887} |
| RD_013826145896_000 | computation | Reference Data From Materials Project: {formula:CaMg2TiAl2SiO10,spaceGroup:P1,id:mp-534863} |
| RD_013828575785_000 | computation | Reference Data From Materials Project: {formula:Li2V2(PO4)3,spaceGroup:P2_1/c,id:mp-853258} |
| RD_013830656730_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_013832199775_000 | computation | Reference Data From Materials Project: {formula:HfP2O7,spaceGroup:Pa3,id:mp-770092} |
| RD_013840935197_000 | computation | Reference Data From Materials Project: {formula:U(SiCu)2,spaceGroup:I4/mmm,id:mp-22374} |
| RD_013859109357_000 | computation | Reference Data From Materials Project: {formula:DyBO3,spaceGroup:P-1,id:mp-10792} |
| RD_013869446985_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:R3m,id:mp-581412} |
| RD_013872690355_000 | computation | Reference Data From Materials Project: {formula:CoOF,spaceGroup:P2/m,id:mp-763931} |
| RD_013879552087_000 | computation | Reference Data From Materials Project: {formula:NdPt5,spaceGroup:P6/mmm,id:mp-2359} |
| RD_013886234441_000 | computation | In in AFLOW crystal prototype A_tI2_139_a (In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_013895413724_000 | computation | Reference Data From Materials Project: {formula:V5O9,spaceGroup:P1,id:mp-714932} |
| RD_013903448390_000 | computation | Reference Data From Materials Project: {formula:RbPuP2S7,spaceGroup:P2_1/c,id:mp-680371} |
| RD_013932928682_000 | computation | Reference Data From Materials Project: {formula:La2MgRhO6,spaceGroup:P2_1/c,id:mp-10320} |
| RD_013937960693_000 | computation | Reference Data From Materials Project: {formula:PbWO4,spaceGroup:P2_1/c,id:mp-565717} |
| RD_013939640502_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3NbO8,spaceGroup:P4_332,id:mp-775745} |
| RD_013973673805_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)4,spaceGroup:P2_1,id:mp-31937} |
| RD_014012429425_000 | computation | Reference Data From Materials Project: {formula:Re4Si7,spaceGroup:Cm,id:mp-568595} |
| RD_014025290593_000 | computation | Reference Data From Materials Project: {formula:V2Si2O7,spaceGroup:Fd-3m,id:mp-769903} |
| RD_014027265595_000 | computation | Reference Data From Materials Project: {formula:SF6,spaceGroup:P-1,id:mp-642824} |
| RD_014043654579_000 | computation | Reference Data From Materials Project: {formula:Li5Mn5O9F,spaceGroup:P1,id:mp-767106} |
| RD_014043759880_000 | computation | Reference Data From Materials Project: {formula:BaNdNiSbO6,spaceGroup:Pc,id:mp-705415} |
| RD_014044032918_000 | computation | As in AFLOW crystal prototype A_hR2_166_c (alpha-As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_014051361312_000 | computation | Reference Data From Materials Project: {formula:Ca5Ge3,spaceGroup:I4/mcm,id:mp-1884} |
| RD_014063293592_000 | computation | Reference Data From Materials Project: {formula:HfBe13,spaceGroup:Fm-3c,id:mp-1878} |
| RD_014065293566_000 | computation | Reference Data From Materials Project: {formula:ZrAs,spaceGroup:P6_3/mmc,id:mp-1682} |
| RD_014072794863_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:Pnma,id:mp-778352} |
| RD_014105504363_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)3,spaceGroup:P2_12_12_1,id:mp-684509} |
| RD_014127268980_000 | computation | Reference Data From Materials Project: {formula:U(Al2Cr)4,spaceGroup:I4/mmm,id:mp-5544} |
| RD_014134741130_000 | computation | Reference Data From Materials Project: {formula:LiGa,spaceGroup:Fd-3m,id:mp-1307} |
| RD_014138417158_000 | computation | Reference Data From Materials Project: {formula:LiCrP2O7,spaceGroup:P2_1,id:mp-19103} |
| RD_014146400549_000 | computation | Reference Data From Materials Project: {formula:Al4Ni3,spaceGroup:Ia-3d,id:mp-16515} |
| RD_014149045220_000 | computation | Reference Data From Materials Project: {formula:Ca3SnN,spaceGroup:Pm-3m,id:mp-637179} |
| RD_014151584296_000 | computation | FeN in AFLOW crystal prototype A8B_tI18_139_deh_a (metal-nitride; Fe16N2, ICSD #41953). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_014152097943_000 | computation | Reference Data From Materials Project: {formula:ErHg,spaceGroup:Pm-3m,id:mp-2468} |
| RD_014156847446_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(SiO3)2,spaceGroup:Pmn2_1,id:mp-863888} |
| RD_014165786660_000 | computation | Reference Data From Materials Project: {formula:SrLaBr5,spaceGroup:P2_1/m,id:mp-756439} |
| RD_014187651935_000 | computation | Reference Data From Materials Project: {formula:FePCl8,spaceGroup:Pbcm,id:mp-540760} |
| RD_014198822026_000 | computation | Reference Data From Materials Project: {formula:LiBiP2O7,spaceGroup:P2_1/c,id:mp-757559} |
| RD_014199877483_000 | computation | Reference Data From Materials Project: {formula:CsBr,spaceGroup:Fm-3m,id:mp-571222} |
| RD_014220611288_000 | computation | Reference Data From Materials Project: {formula:BaMoO3,spaceGroup:Pm-3m,id:mp-19322} |
| RD_014224677905_000 | computation | Reference Data From Materials Project: {formula:Bi,spaceGroup:Pm-3m,id:mp-567597} |
| RD_014244229742_000 | computation | Reference Data From Materials Project: {formula:MnSiNi,spaceGroup:P6_3/mmc,id:mp-567353} |
| RD_014272583911_000 | computation | Reference Data From Materials Project: {formula:Rb2Cd3S4,spaceGroup:Pcmn,id:mp-18556} |
| RD_014286202309_000 | computation | Reference Data From Materials Project: {formula:DyCo3B2,spaceGroup:P6/mmm,id:mp-20193} |
| RD_014291141502_000 | computation | Reference Data From Materials Project: {formula:HfGeB2,spaceGroup:F-43m,id:mp-631549} |
| RD_014312226615_000 | computation | Reference Data From Materials Project: {formula:Mn3Al2(SiO4)3,spaceGroup:Ia-3d,id:mp-19553} |
| RD_014314048425_000 | computation | Reference Data From Materials Project: {formula:U(HO2)2,spaceGroup:P2_1/c,id:mp-626169} |
| RD_014314725288_000 | computation | Reference Data From Materials Project: {formula:Zr5ZnPb3,spaceGroup:P6_3/mcm,id:mp-696132} |
| RD_014330192469_000 | computation | Reference Data From Materials Project: {formula:TbFeSi,spaceGroup:P4/nmm,id:mp-21363} |
| RD_014334099615_000 | computation | Reference Data From Materials Project: {formula:Ce3(CuSn)4,spaceGroup:Immm,id:mp-542881} |
| RD_014342089748_000 | computation | Reference Data From Materials Project: {formula:Li3FeOF3,spaceGroup:P2/c,id:mp-777934} |
| RD_014345211917_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pa3,id:mp-558374} |
| RD_014349069846_000 | computation | Reference Data From Materials Project: {formula:Pr2CdNi2,spaceGroup:P4/mbm,id:mp-11990} |
| RD_014366798190_000 | computation | Reference Data From Materials Project: {formula:DyCoC2,spaceGroup:C2mm,id:mp-3847} |
| RD_014377111372_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2F7,spaceGroup:P2_1,id:mp-764794} |
| RD_014383220934_000 | computation | Reference Data From Materials Project: {formula:Mg17Al11Ag,spaceGroup:Cm,id:mp-865489} |
| RD_014392205401_000 | computation | Reference Data From Materials Project: {formula:TmRh3C,spaceGroup:Pm-3m,id:mp-10714} |
| RD_014396442256_000 | computation | Reference Data From Materials Project: {formula:DyInRh,spaceGroup:P-62m,id:mp-567588} |
| RD_014401911263_000 | computation | Reference Data From Materials Project: {formula:HoRh,spaceGroup:Pm-3m,id:mp-2163} |
| RD_014412474555_000 | computation | Reference Data From Materials Project: {formula:SbI3Cl8,spaceGroup:P-1,id:mp-23536} |
| RD_014425908876_000 | computation | Reference Data From Materials Project: {formula:LiTiP2O7,spaceGroup:P2_1/c,id:mp-762355} |
| RD_014447795677_000 | computation | Reference Data From Materials Project: {formula:Li3(Fe2S3)2,spaceGroup:C2/m,id:mp-754052} |
| RD_014467063686_000 | computation | Reference Data From Materials Project: {formula:ZnCu3H6(ClO3)2,spaceGroup:P-3m1,id:mp-560161} |
| RD_014471141680_000 | computation | Reference Data From Materials Project: {formula:Ca3Cu2(ClO2)2,spaceGroup:I4/mmm,id:mp-23095} |
| RD_014492418251_000 | computation | AlO in AFLOW crystal prototype A2B3_mC20_12_2i_3i (Ga2O3, ICSD #83645). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_014506812160_000 | computation | HgTe in AFLOW crystal prototype AB_hP6_152_a_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_014514175529_000 | computation | Reference Data From Materials Project: {formula:CaB3H7O9,spaceGroup:P-1,id:mp-720430} |
| RD_014523974096_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5(P3O11)2,spaceGroup:P2_1/c,id:mp-540032} |
| RD_014556144494_000 | computation | Reference Data From Materials Project: {formula:SnIr,spaceGroup:P6_3/mmc,id:mp-20033} |
| RD_014562206550_000 | computation | ClLi 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_014582699106_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:Pm,id:mp-770147} |
| RD_014583689560_000 | computation | Reference Data From Materials Project: {formula:FeCo,spaceGroup:Pm-3m,id:mp-2090} |
| RD_014601263511_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:Pm-3m,id:mp-19390} |
| RD_014626146838_000 | computation | Reference Data From Materials Project: {formula:Li3MnBPO7,spaceGroup:P2_1/m,id:mp-771732} |
| RD_014632781584_000 | computation | Reference Data From Materials Project: {formula:NaAlH2CO5,spaceGroup:Imcm,id:mp-644506} |
| RD_014634201454_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:R-3,id:mp-765409} |
| RD_014638270444_000 | computation | Reference Data From Materials Project: {formula:Li5(FeO2)4,spaceGroup:Cc,id:mp-780312} |
| RD_014666037297_000 | computation | Reference Data From Materials Project: {formula:Pr2W2O9,spaceGroup:P2_1/c,id:mp-504559} |
| RD_014673697377_000 | computation | Reference Data From Materials Project: {formula:SbPt7,spaceGroup:Fm-3m,id:mp-1030} |
| RD_014708316404_000 | computation | Reference Data From Materials Project: {formula:YNi,spaceGroup:Pmcn,id:mp-1364} |
| RD_014717655341_000 | computation | LiS 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': 0} |
| RD_014720317900_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-777948} |
| RD_014728755952_000 | computation | Reference Data From Materials Project: {formula:Cs2PbCl6,spaceGroup:Fm-3m,id:mp-23425} |
| RD_014747987329_000 | computation | Reference Data From Materials Project: {formula:KNd(SO4)2,spaceGroup:P-1,id:mp-558777} |
| RD_014752926574_000 | computation | Reference Data From Materials Project: {formula:BiRh,spaceGroup:P6_3/mmc,id:mp-22868} |
| RD_014783029985_000 | computation | Reference Data From Materials Project: {formula:MgCuSn,spaceGroup:F-43m,id:mp-636240} |
| RD_014787728861_000 | computation | Reference Data From Materials Project: {formula:Li10Sn(PS6)2,spaceGroup:P4_2mc,id:mp-696123} |
| RD_014787917122_000 | computation | Reference Data From Materials Project: {formula:YAu,spaceGroup:Pm-3m,id:mp-11261} |
| RD_014792328598_000 | computation | Reference Data From Materials Project: {formula:Li3AlMo2(AsO7)2,spaceGroup:P-1,id:mp-565625} |
| RD_014793705417_000 | computation | Reference Data From Materials Project: {formula:Cs3Li2F5,spaceGroup:Fmm2,id:mp-558728} |
| RD_014833534115_000 | computation | Reference Data From Materials Project: {formula:Ca3V10O25,spaceGroup:P1,id:mp-763453} |
| RD_014840702700_000 | computation | Reference Data From Materials Project: {formula:Li2MnCo3O8,spaceGroup:R-3m,id:mp-761737} |
| RD_014841967606_000 | computation | Reference Data From Materials Project: {formula:CaTe,spaceGroup:Fm-3m,id:mp-1519} |
| RD_014859343660_000 | computation | Reference Data From Materials Project: {formula:NdMgAg2,spaceGroup:Fm-3m,id:mp-866074} |
| RD_014863608174_000 | computation | Reference Data From Materials Project: {formula:Na4Ga3Si3ClO12,spaceGroup:P-43n,id:mp-23656} |
| RD_014887346050_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ccce,id:mp-556088} |
| RD_014916955258_000 | computation | Reference Data From Materials Project: {formula:Dy2P4O13,spaceGroup:C2/c,id:mp-771306} |
| RD_014920137121_000 | computation | Reference Data From Materials Project: {formula:Bi(PO3)4,spaceGroup:C222_1,id:mp-25906} |
| RD_014925271849_000 | computation | Reference Data From Materials Project: {formula:LiCr2O4,spaceGroup:C2/c,id:mp-764780} |
| RD_014940660797_000 | computation | Reference Data From Materials Project: {formula:FeSiP3O11,spaceGroup:R-3c,id:mp-560618} |
| RD_014949397760_000 | computation | Reference Data From Materials Project: {formula:LiZn2Rh,spaceGroup:Fm-3m,id:mp-865912} |
| RD_014955713127_000 | computation | Reference Data From Materials Project: {formula:Mo3N2,spaceGroup:P4/mmm,id:mp-673252} |
| RD_014960751935_000 | computation | Reference Data From Materials Project: {formula:Na3SiSnBO7,spaceGroup:P2_1/m,id:mp-772986} |
| RD_014997503185_000 | computation | Reference Data From Materials Project: {formula:Lu3Al5O12,spaceGroup:Ia-3d,id:mp-14132} |
| RD_015013543881_000 | computation | Reference Data From Materials Project: {formula:Lu(SiNi)2,spaceGroup:I4/mmm,id:mp-12100} |
| RD_015055050979_000 | computation | CuTi in AFLOW crystal prototype AB_tP4_129_c_c (gamma-CuTi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_015056835355_000 | computation | Reference Data From Materials Project: {formula:SrLi2Sn,spaceGroup:Fm-3m,id:mp-867171} |
| RD_015102002109_000 | computation | Reference Data From Materials Project: {formula:SmBeF4,spaceGroup:P2_1cn,id:mp-505432} |
| RD_015109116830_000 | computation | Reference Data From Materials Project: {formula:Ag3H13SeN4O5,spaceGroup:P2_12_12_1,id:mp-695941} |
| RD_015119010869_000 | computation | Reference Data From Materials Project: {formula:Eu2LiGe3,spaceGroup:Pmnn,id:mp-637249} |
| RD_015127379602_000 | computation | Reference Data From Materials Project: {formula:Cs3SbO3,spaceGroup:P2_13,id:mp-562072} |
| RD_015152551913_000 | computation | Reference Data From Materials Project: {formula:LiZnPO4,spaceGroup:Cc,id:mp-652479} |
| RD_015153070673_000 | computation | Reference Data From Materials Project: {formula:Sm3TaO7,spaceGroup:C222_1,id:mp-752686} |
| RD_015157226314_000 | computation | Reference Data From Materials Project: {formula:Li2Sn2(SO4)3,spaceGroup:Pbcn,id:mp-768755} |
| RD_015166391561_000 | computation | Reference Data From Materials Project: {formula:Mg(IO3)2,spaceGroup:P2_1,id:mp-557452} |
| RD_015214783705_000 | computation | Reference Data From Materials Project: {formula:CeAlNi,spaceGroup:P-62m,id:mp-11351} |
| RD_015220203034_000 | computation | Reference Data From Materials Project: {formula:Li3CoPCO7,spaceGroup:P1,id:mp-767912} |
| RD_015232439727_000 | computation | Reference Data From Materials Project: {formula:YTe,spaceGroup:Fm-3m,id:mp-1708} |
| RD_015260999495_000 | computation | Reference Data From Materials Project: {formula:Hf2Pd,spaceGroup:I4/mmm,id:mp-11454} |
| RD_015263862041_000 | computation | Reference Data From Materials Project: {formula:Li6Gd(BO3)3,spaceGroup:P2_1/c,id:mp-16699} |
| RD_015271765607_000 | computation | Reference Data From Materials Project: {formula:Ba2InClO3,spaceGroup:P4/nmm,id:mp-558243} |
| RD_015275004413_000 | computation | Reference Data From Materials Project: {formula:Li6Cr9(PO4)8,spaceGroup:P-1,id:mp-31709} |
| RD_015305135769_000 | computation | Reference Data From Materials Project: {formula:Na4Ga3Si3BrO12,spaceGroup:P-43n,id:mp-23659} |
| RD_015339983511_000 | computation | Reference Data From Materials Project: {formula:Ge3PbO7,spaceGroup:Pcab,id:mp-29217} |
| RD_015352001215_000 | computation | Reference Data From Materials Project: {formula:BaGa2B2O7,spaceGroup:Cmcm,id:mp-560870} |
| RD_015373212813_000 | computation | Reference Data From Materials Project: {formula:NdCuSb2,spaceGroup:P4/nmm,id:mp-20020} |
| RD_015397779066_000 | computation | Reference Data From Materials Project: {formula:Ce3Y4O12,spaceGroup:Cm,id:mp-755046} |
| RD_015404913440_000 | computation | Reference Data From Materials Project: {formula:Eu(Sb3Os)4,spaceGroup:Im3,id:mp-640956} |
| RD_015427125135_000 | computation | Reference Data From Materials Project: {formula:Cs2SiP4(HO7)2,spaceGroup:P-1,id:mp-697078} |
| RD_015461911924_000 | computation | Reference Data From Materials Project: {formula:Ni4P4O15,spaceGroup:C2/c,id:mp-585202} |
| RD_015491370093_000 | computation | Reference Data From Materials Project: {formula:ThSnAu2,spaceGroup:Fm-3m,id:mp-866174} |
| RD_015495112211_000 | computation | Reference Data From Materials Project: {formula:Sr16Cu8BC7O40,spaceGroup:P1,id:mp-686590} |
| RD_015506642635_000 | computation | Reference Data From Materials Project: {formula:Na5Bi2As(CO4)4,spaceGroup:Fd2d,id:mp-776697} |
| RD_015516452411_000 | computation | Reference Data From Materials Project: {formula:YInRh2,spaceGroup:Fm-3m,id:mp-866163} |
| RD_015525564458_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_015525864034_000 | computation | Reference Data From Materials Project: {formula:Ag3F8,spaceGroup:P2_1/c,id:mp-562412} |
| RD_015596848373_000 | computation | Reference Data From Materials Project: {formula:Sr3Ag2,spaceGroup:R-3,id:mp-30357} |
| RD_015605447992_000 | computation | Reference Data From Materials Project: {formula:RbCaAs,spaceGroup:P4/nmm,id:mp-9845} |
| RD_015614467132_000 | computation | Reference Data From Materials Project: {formula:VOF3,spaceGroup:Pc,id:mp-779943} |
| RD_015652902935_000 | computation | Reference Data From Materials Project: {formula:Li4Ga3Si3IO12,spaceGroup:P-43n,id:mp-557112} |
| RD_015661553439_000 | computation | Reference Data From Materials Project: {formula:Li2VNiO4,spaceGroup:Imma,id:mp-767023} |
| RD_015666667006_000 | computation | Reference Data From Materials Project: {formula:Bi4Te7Pb,spaceGroup:P-3m1,id:mp-23005} |
| RD_015673310415_000 | computation | Reference Data From Materials Project: {formula:NbNiP,spaceGroup:Pmnb,id:mp-20932} |
| RD_015714721238_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Fe2F12,spaceGroup:Ia-3d,id:mp-561280} |
| RD_015724174737_000 | computation | Reference Data From Materials Project: {formula:CaZnSO,spaceGroup:P6_3mc,id:mp-7204} |
| RD_015745870667_000 | computation | Reference Data From Materials Project: {formula:Tl9SbTe6,spaceGroup:P4/m,id:mp-686086} |
| RD_015751376755_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_796099939753_000 and ClusterEnergyAndForces_3atom_Si__TE_796099939753_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_015768286046_000 | computation | Reference Data From Materials Project: {formula:Er(FeGe)2,spaceGroup:I4/mmm,id:mp-5451} |
| RD_015774442824_000 | computation | Reference Data From Materials Project: {formula:Cu4P2O9,spaceGroup:Pmnb,id:mp-21730} |
| RD_015778189440_000 | computation | MgO in AFLOW crystal prototype AB_hP24_194_ab2f_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_015786319055_000 | computation | Reference Data From Materials Project: {formula:Sr5U3O14,spaceGroup:Pbca,id:mp-29743} |
| RD_015786908623_000 | computation | Reference Data From Materials Project: {formula:NdTeF,spaceGroup:P4/nmm,id:mp-12621} |
| RD_015811271854_000 | computation | Reference Data From Materials Project: {formula:Tb2O3,spaceGroup:Pn-3m,id:mp-32927} |
| RD_015825134074_000 | computation | Reference Data From Materials Project: {formula:Li5Sm3(SbO6)2,spaceGroup:P1,id:mp-774794} |
| RD_015825220918_000 | computation | Reference Data From Materials Project: {formula:Bi6As9Se4S10(O4F13)5,spaceGroup:P-1,id:mp-556278} |
| RD_015831078580_000 | computation | Reference Data From Materials Project: {formula:Ba2WO3F4,spaceGroup:Cc,id:mp-19234} |
| RD_015836474188_000 | computation | Reference Data From Materials Project: {formula:LiBF4,spaceGroup:P3_121,id:mp-12403} |
| RD_015872875639_000 | computation | Reference Data From Materials Project: {formula:HgSe,spaceGroup:F-43m,id:mp-820} |
| RD_015893814627_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 64-atom simple hexagonal unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_645984669981_000 and TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_645984669981_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 6 x 6 x 6 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 108 irredundant k-points). |
| RD_015895415960_000 | computation | Reference Data From Materials Project: {formula:Ce,spaceGroup:Cmcm,id:mp-64} |
| RD_015905224011_000 | computation | Reference Data From Materials Project: {formula:KI,spaceGroup:Fm-3m,id:mp-22898} |
| RD_015932597238_000 | computation | Reference Data From Materials Project: {formula:Na3Hg,spaceGroup:Fm-3m,id:mp-29551} |
| RD_015933409508_000 | computation | Reference Data From Materials Project: {formula:Cu2SO5,spaceGroup:C2/m,id:mp-4386} |
| RD_015945980437_000 | computation | AlTi in AFLOW crystal prototype AB_tP2_123_a_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_015954984158_000 | computation | Reference Data From Materials Project: {formula:Na2Al2Si3(HO3)4,spaceGroup:P1,id:mp-691091} |
| RD_015991653267_000 | computation | Reference Data From Materials Project: {formula:Ba8Ce7YHO24,spaceGroup:P1,id:mp-695164} |
| RD_016008750094_000 | computation | Reference Data From Materials Project: {formula:Na6Bi2B4SO16,spaceGroup:Fd3,id:mp-779289} |
| RD_016027265609_000 | computation | Reference Data From Materials Project: {formula:Ce3NF6,spaceGroup:P1,id:mp-675921} |
| RD_016030147760_000 | computation | Reference Data From Materials Project: {formula:Ho5Sb3,spaceGroup:P6_3/mcm,id:mp-2681} |
| RD_016038387769_000 | computation | CdTe in AFLOW crystal prototype AB_oP2_25_a_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_016050985090_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_091010907707_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_091010907707_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_016051149262_000 | computation | Reference Data From Materials Project: {formula:EuTl,spaceGroup:Pm-3m,id:mp-542584} |
| RD_016056270469_000 | computation | Reference Data From Materials Project: {formula:Yb3Ti3O14,spaceGroup:C2/m,id:mp-676370} |
| RD_016085942066_000 | computation | Reference Data From Materials Project: {formula:Sr(CrAs)2,spaceGroup:I4/mmm,id:mp-570031} |
| RD_016092073765_000 | computation | Reference Data From Materials Project: {formula:HC5N3(OF4)2,spaceGroup:P2_1/c,id:mp-707177} |
| RD_016093457433_000 | computation | AlNb in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_016098565689_000 | computation | HV in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_016110700656_000 | computation | Reference Data From Materials Project: {formula:NbBW,spaceGroup:F-43m,id:mp-631531} |
| RD_016113229551_000 | computation | Reference Data From Materials Project: {formula:Lu11Te4,spaceGroup:C2/m,id:mp-569141} |
| RD_016116124826_000 | computation | Reference Data From Materials Project: {formula:Rb2CoI4,spaceGroup:P2_1/m,id:mp-27517} |
| RD_016125777241_000 | computation | Reference Data From Materials Project: {formula:Cu2(SO4)3,spaceGroup:P2_1/c,id:mp-768512} |
| RD_016138657905_000 | computation | Reference Data From Materials Project: {formula:Na3ScBr6,spaceGroup:P-31c,id:mp-29417} |
| RD_016151890054_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:Pnma,id:mp-778512} |
| RD_016163867440_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_470544055322_000 and ClusterEnergyAndForces_6atom_Si__TE_470544055322_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_016165530212_000 | computation | Reference Data From Materials Project: {formula:DyNiBi,spaceGroup:F-43m,id:mp-30452} |
| RD_016166683514_000 | computation | Reference Data From Materials Project: {formula:Na3LiMg4(Si2O5)6,spaceGroup:Ccc2,id:mp-695366} |
| RD_016171282753_000 | computation | Reference Data From Materials Project: {formula:Pu2S3,spaceGroup:I-42d,id:mp-33239} |
| RD_016171882434_000 | computation | Reference Data From Materials Project: {formula:Li2CuSn,spaceGroup:F-43m,id:mp-30591} |
| RD_016173731634_000 | computation | Reference Data From Materials Project: {formula:KBC4NF9,spaceGroup:Pbnm,id:mp-559648} |
| RD_016186760257_000 | computation | Reference Data From Materials Project: {formula:V(NiP4)4,spaceGroup:C2/c,id:mp-30540} |
| RD_016203937009_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3CuO8,spaceGroup:R-3m,id:mp-772689} |
| RD_016209721328_000 | computation | Reference Data From Materials Project: {formula:Rb(CoS)2,spaceGroup:I4/mmm,id:mp-560663} |
| RD_016210484423_000 | computation | Reference Data From Materials Project: {formula:BaCaI4,spaceGroup:R-3m,id:mp-757070} |
| RD_016211405864_000 | computation | PtTi in AFLOW crystal prototype AB_oP4_51_e_f (beta'-AuCd). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_016218825058_000 | computation | Reference Data From Materials Project: {formula:ZrAlPt2,spaceGroup:P6_3/mmc,id:mp-10906} |
| RD_016224714636_000 | computation | Reference Data From Materials Project: {formula:Ba2DyBiO6,spaceGroup:Fm-3m,id:mp-545659} |
| RD_016239175726_000 | computation | Reference Data From Materials Project: {formula:Ca6Pr6Mn11CrO36,spaceGroup:P1,id:mp-706248} |
| RD_016241044460_000 | computation | Reference Data From Materials Project: {formula:Ba6Er2Ga4O15,spaceGroup:P2/c,id:mp-555481} |
| RD_016272131832_000 | computation | Reference Data From Materials Project: {formula:Sm(NiSn)2,spaceGroup:I4/mmm,id:mp-571561} |
| RD_016285586404_000 | computation | Reference Data From Materials Project: {formula:VS2,spaceGroup:P-3m1,id:mp-9561} |
| RD_016293773123_000 | computation | Reference Data From Materials Project: {formula:CrSbO4,spaceGroup:Imcm,id:mp-868640} |
| RD_016296790301_000 | computation | Reference Data From Materials Project: {formula:Dy3Ge4,spaceGroup:Cmcm,id:mp-655448} |
| RD_016323884708_000 | computation | Reference Data From Materials Project: {formula:LiPd3,spaceGroup:Pm-3m,id:mp-861936} |
| RD_016339213423_000 | computation | Reference Data From Materials Project: {formula:Co(NiO2)2,spaceGroup:Fd-3m,id:mp-769882} |
| RD_016345434508_000 | computation | Reference Data From Materials Project: {formula:HoIn5Co,spaceGroup:P4/mmm,id:mp-21398} |
| RD_016352748622_000 | computation | Reference Data From Materials Project: {formula:Ca19(Cu12O23)2,spaceGroup:P1,id:mp-760021} |
| RD_016361893255_000 | computation | Reference Data From Materials Project: {formula:Cs(BH)6,spaceGroup:Fm3,id:mp-24136} |
| RD_016362950877_000 | computation | Reference Data From Materials Project: {formula:SiRh,spaceGroup:Pmnb,id:mp-818} |
| RD_016364782272_000 | computation | Reference Data From Materials Project: {formula:Li4MgNi3O8,spaceGroup:R-3m,id:mp-771730} |
| RD_016380951234_000 | computation | Reference Data From Materials Project: {formula:B2S3,spaceGroup:P2_1/c,id:mp-572670} |
| RD_016396035056_000 | computation | Reference Data From Materials Project: {formula:AlNi3,spaceGroup:Pm-3m,id:mp-2593} |
| RD_016407399635_000 | computation | Reference Data From Materials Project: {formula:Ho4InIr,spaceGroup:F-43m,id:mp-567479} |
| RD_016424520040_000 | computation | Reference Data From Materials Project: {formula:ZnRh,spaceGroup:Pm-3m,id:mp-6938} |
| RD_016426765260_000 | computation | Reference Data From Materials Project: {formula:Nb6Co16Si7,spaceGroup:Fm-3m,id:mp-541938} |
| RD_016438250724_000 | computation | CuTi in AFLOW crystal prototype AB2_cF96_227_e_cf (NiTi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_016458829502_000 | computation | Reference Data From Materials Project: {formula:Li4TiMn3O8,spaceGroup:P1,id:mp-771622} |
| RD_016460739445_000 | computation | Reference Data From Materials Project: {formula:H5NO,spaceGroup:P2_12_12_1,id:mp-625924} |
| RD_016471426737_000 | computation | Reference Data From Materials Project: {formula:Na6Fe2B4PO16,spaceGroup:Fd3,id:mp-772422} |
| RD_016488465975_000 | computation | Reference Data From Materials Project: {formula:BaDy2CoO5,spaceGroup:Pmcn,id:mp-19364} |
| RD_016495193518_000 | computation | Reference Data From Materials Project: {formula:Li4V2(PO4)3,spaceGroup:R-3c,id:mp-770403} |
| RD_016496048986_000 | computation | Reference Data From Materials Project: {formula:LiNbRh2,spaceGroup:Fm-3m,id:mp-864631} |
| RD_016541904832_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_016555110600_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3O4F3,spaceGroup:P1,id:mp-767162} |
| RD_016556341638_000 | computation | Reference Data From Materials Project: {formula:CeCd2,spaceGroup:P6/mmm,id:mp-866189} |
| RD_016557438963_000 | computation | Reference Data From Materials Project: {formula:YMgZn2,spaceGroup:Fm-3m,id:mp-865515} |
| RD_016581155129_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2P4H3O16,spaceGroup:P1,id:mp-763238} |
| RD_016583966089_000 | computation | Reference Data From Materials Project: {formula:RbHgSbSe3,spaceGroup:P2_1/c,id:mp-6300} |
| RD_016585675221_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(PO4)2,spaceGroup:P2_1/c,id:mp-761558} |
| RD_016586659141_000 | computation | Reference Data From Materials Project: {formula:KAlTe2,spaceGroup:C2/c,id:mp-18347} |
| RD_016598013837_000 | computation | Reference Data From Materials Project: {formula:CuTe2I,spaceGroup:P2_1/c,id:mp-31037} |
| RD_016621236744_000 | computation | Reference Data From Materials Project: {formula:KAg(PO3)2,spaceGroup:P2_1/c,id:mp-557874} |
| RD_016639731693_000 | computation | Reference Data From Materials Project: {formula:V6O5F19,spaceGroup:P1,id:mp-782658} |
| RD_016643580283_000 | computation | Reference Data From Materials Project: {formula:Li2Si5Ni5O16,spaceGroup:P1,id:mp-761373} |
| RD_016656588075_000 | computation | Reference Data From Materials Project: {formula:Al2SiO5,spaceGroup:Pmcn,id:mp-4934} |
| RD_016659575947_000 | computation | OTa 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_016660070274_000 | computation | Reference Data From Materials Project: {formula:Ag25(BiO6)3,spaceGroup:P-3,id:mp-28729} |
| RD_016665854358_000 | computation | Reference Data From Materials Project: {formula:Na2Gd2B2O7,spaceGroup:P2_1/c,id:mp-583646} |
| RD_016667304884_000 | computation | Reference Data From Materials Project: {formula:V(FeO2)2,spaceGroup:Imma,id:mp-690463} |
| RD_016671773077_000 | computation | Reference Data From Materials Project: {formula:Ca3GaAs3,spaceGroup:Pmnb,id:mp-541062} |
| RD_016700060497_000 | computation | Reference Data From Materials Project: {formula:Tl2SeO4,spaceGroup:C2/c,id:mp-675953} |
| RD_016724274901_000 | computation | Reference Data From Materials Project: {formula:MgSiO3,spaceGroup:C2,id:mp-530986} |
| RD_016726021599_000 | computation | Reference Data From Materials Project: {formula:V2P2O9,spaceGroup:Pca2_1,id:mp-578793} |
| RD_016740330076_000 | computation | Reference Data From Materials Project: {formula:LiCuF4,spaceGroup:P2_1/c,id:mp-753257} |
| RD_016806932978_000 | computation | MgO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_016808058990_000 | computation | Reference Data From Materials Project: {formula:U3Se4,spaceGroup:I-43d,id:mp-20328} |
| RD_016815103859_000 | computation | Reference Data From Materials Project: {formula:CaP4O11,spaceGroup:Cmce,id:mp-559985} |
| RD_016822682802_000 | computation | Reference Data From Materials Project: {formula:LiHg2Pd,spaceGroup:Fm-3m,id:mp-861896} |
| RD_016829869350_000 | computation | Reference Data From Materials Project: {formula:Nb3PbS6,spaceGroup:P6_3/mcm,id:mp-21852} |
| RD_016846025311_000 | computation | Reference Data From Materials Project: {formula:Nd2MnNiO6,spaceGroup:P2_1/c,id:mp-18899} |
| RD_016848312942_000 | computation | Reference Data From Materials Project: {formula:TiCo3,spaceGroup:Pm-3m,id:mp-608} |
| RD_016857615388_000 | computation | LiSi in AFLOW crystal prototype A13B4_oP34_55_a3g3h_gh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_016862155294_000 | computation | AlLi in AFLOW crystal prototype AB_hP8_194_bc_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_016869086972_000 | computation | Reference Data From Materials Project: {formula:P4WO12,spaceGroup:C2/c,id:mp-767549} |
| RD_016876343773_000 | computation | Reference Data From Materials Project: {formula:LuCuSe2,spaceGroup:P3m1,id:mp-677241} |
| RD_016879618403_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_016889409936_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:Pm,id:mp-850168} |
| RD_016903553748_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:Pna2_1,id:mp-767589} |
| RD_016914352438_000 | computation | Reference Data From Materials Project: {formula:CaAlH5,spaceGroup:P2_12_12_1,id:mp-654956} |
| RD_016978567179_000 | computation | Reference Data From Materials Project: {formula:UV2O6,spaceGroup:P-31m,id:mp-25121} |
| RD_016981428806_000 | computation | Reference Data From Materials Project: {formula:USb2,spaceGroup:P4/nmm,id:mp-2707} |
| RD_016991809741_000 | computation | Reference Data From Materials Project: {formula:Ba3(BO3)2,spaceGroup:R-3c,id:mp-755417} |
| RD_016992633341_000 | computation | Reference Data From Materials Project: {formula:CdAu,spaceGroup:Pm-3m,id:mp-2757} |
| RD_016997892824_000 | computation | Reference Data From Materials Project: {formula:AcH3,spaceGroup:Fm-3m,id:mp-861605} |
| RD_017000144276_000 | computation | Reference Data From Materials Project: {formula:Li3Co3NiO8,spaceGroup:R-3m,id:mp-767944} |
| RD_017004175713_000 | computation | Reference Data From Materials Project: {formula:Mg(Mo3S4)2,spaceGroup:P1,id:mp-676282} |
| RD_017005072457_000 | computation | Reference Data From Materials Project: {formula:CaPr2Ti2ZnO9,spaceGroup:P1,id:mp-686602} |
| RD_017034904204_000 | computation | Reference Data From Materials Project: {formula:MgCd3,spaceGroup:P6_3/mmc,id:mp-30491} |
| RD_017049327495_000 | computation | Reference Data From Materials Project: {formula:K6Fe24S26Cl,spaceGroup:I4/mmm,id:mp-680728} |
| RD_017069206548_000 | computation | Reference Data From Materials Project: {formula:Yb2Sn2O7,spaceGroup:Fd-3m,id:mp-20342} |
| RD_017086154040_000 | computation | Reference Data From Materials Project: {formula:NaCaAlH2OF6,spaceGroup:P2_1/c,id:mp-697278} |
| RD_017086406781_000 | computation | Reference Data From Materials Project: {formula:PrB2ClO4,spaceGroup:P-1,id:mp-556450} |
| RD_017101631456_000 | computation | Reference Data From Materials Project: {formula:Ta3(OF)5,spaceGroup:Immm,id:mp-756593} |
| RD_017134796776_000 | computation | Reference Data From Materials Project: {formula:Mg(HO)2,spaceGroup:P3m1,id:mp-626149} |
| RD_017146839229_000 | computation | Reference Data From Materials Project: {formula:Pd7Se2,spaceGroup:P2_1/c,id:mp-618} |
| RD_017148104530_000 | computation | Reference Data From Materials Project: {formula:H10C3IN,spaceGroup:P2_1/m,id:mp-567221} |
| RD_017170253378_000 | computation | Reference Data From Materials Project: {formula:Al2FeIr,spaceGroup:Fm-3m,id:mp-866031} |
| RD_017170476149_000 | computation | Reference Data From Materials Project: {formula:Zr2NiAs2,spaceGroup:P6_3/mmc,id:mp-8786} |
| RD_017185999091_000 | computation | Reference Data From Materials Project: {formula:Li4Ni7O11,spaceGroup:P-1,id:mp-768091} |
| RD_017186535530_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_372452648995_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_372452648995_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_017199967819_000 | computation | Reference Data From Materials Project: {formula:Y2MgAl,spaceGroup:Fm-3m,id:mp-865602} |
| RD_017230373660_000 | computation | Reference Data From Materials Project: {formula:CaTaF7,spaceGroup:P2_1/c,id:mp-558235} |
| RD_017237106280_000 | computation | Reference Data From Materials Project: {formula:NClOF4,spaceGroup:I4cm,id:mp-556500} |
| RD_017247744678_000 | computation | NiTi in AFLOW crystal prototype AB_oP4_51_e_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_017265778855_000 | computation | Reference Data From Materials Project: {formula:CrPdH12(NO)4,spaceGroup:I4_1/amd,id:mp-746364} |
| RD_017275005952_000 | computation | Reference Data From Materials Project: {formula:AlV3,spaceGroup:Pm-3n,id:mp-1387} |
| RD_017278033176_000 | computation | Reference Data From Materials Project: {formula:LaCdHg2,spaceGroup:Fm-3m,id:mp-862262} |
| RD_017323557272_000 | computation | Reference Data From Materials Project: {formula:NbSe2,spaceGroup:P-6m2,id:mp-571270} |
| RD_017332310831_000 | computation | Reference Data From Materials Project: {formula:FeAgTe2,spaceGroup:P-3m1,id:mp-29659} |
| RD_017343262846_000 | computation | Reference Data From Materials Project: {formula:NdO2,spaceGroup:Fm-3m,id:mp-754125} |
| RD_017388769638_000 | computation | Reference Data From Materials Project: {formula:LuMgZn2,spaceGroup:Fm-3m,id:mp-865256} |
| RD_017392157124_000 | computation | TeZn 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_017397776419_000 | computation | Reference Data From Materials Project: {formula:LiCr2(PO4)2,spaceGroup:P-1,id:mp-767139} |
| RD_017405905267_000 | computation | Reference Data From Materials Project: {formula:Rb4Te2S8O15,spaceGroup:Pbcn,id:mp-867999} |
| RD_017415680023_000 | computation | Reference Data From Materials Project: {formula:PmZn3,spaceGroup:P6_3/mmc,id:mp-862732} |
| RD_017417914052_000 | computation | Reference Data From Materials Project: {formula:Cr2AsSe,spaceGroup:P-6m2,id:mp-676270} |
| RD_017438840548_000 | computation | Reference Data From Materials Project: {formula:InAgTe2,spaceGroup:P3m1,id:mp-675371} |
| RD_017446489524_000 | computation | Reference Data From Materials Project: {formula:Li2VF7,spaceGroup:Imm2,id:mp-766916} |
| RD_017476429136_000 | computation | Reference Data From Materials Project: {formula:Na3WO4F,spaceGroup:Pnma,id:mp-565594} |
| RD_017505605786_000 | computation | Reference Data From Materials Project: {formula:KLa(PO3)4,spaceGroup:Ccm2_1,id:mp-642350} |
| RD_017508794356_000 | computation | Reference Data From Materials Project: {formula:TaN,spaceGroup:P6_3/mmc,id:mp-570604} |
| RD_017512324089_000 | computation | Reference Data From Materials Project: {formula:Nd2Ge2Ir,spaceGroup:C2/m,id:mp-22768} |
| RD_017533081835_000 | computation | Reference Data From Materials Project: {formula:Er3Al3NiGe2,spaceGroup:P-62m,id:mp-12388} |
| RD_017538908916_000 | computation | Reference Data From Materials Project: {formula:TbCo3B2,spaceGroup:P6/mmm,id:mp-3040} |
| RD_017557744742_000 | computation | BC in AFLOW crystal prototype A13B2_hR15_166_a2h_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_017575732787_000 | computation | MgO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_017579289440_000 | computation | Reference Data From Materials Project: {formula:MnFe(PO4)2,spaceGroup:P2_1/m,id:mp-773263} |
| RD_017626820337_000 | computation | Reference Data From Materials Project: {formula:Ba4OF6,spaceGroup:P6_3mc,id:mp-755009} |
| RD_017642595788_000 | computation | Reference Data From Materials Project: {formula:RbTaGeS5,spaceGroup:P-1,id:mp-867823} |
| RD_017664090736_000 | computation | Reference Data From Materials Project: {formula:SeO2,spaceGroup:P4_2/mbc,id:mp-726} |
| RD_017665835020_000 | computation | NbNi 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_017678082470_000 | computation | Reference Data From Materials Project: {formula:MgSc2Tc,spaceGroup:Fm-3m,id:mp-866082} |
| RD_017684053863_000 | computation | Reference Data From Materials Project: {formula:V3(O2F)2,spaceGroup:P-1,id:mp-849668} |
| RD_017691152837_000 | computation | Reference Data From Materials Project: {formula:CoMoH2SeO7,spaceGroup:P-1,id:mp-866972} |
| RD_017694732178_000 | computation | Reference Data From Materials Project: {formula:Ba2SbAu,spaceGroup:Fm-3m,id:mp-862631} |
| RD_017712354700_000 | computation | Reference Data From Materials Project: {formula:CoReGe2,spaceGroup:F-43m,id:mp-631310} |
| RD_017729742981_000 | computation | Reference Data From Materials Project: {formula:K2Zr(SiO3)3,spaceGroup:P6_3/m,id:mp-6600} |
| RD_017769993683_000 | computation | Reference Data From Materials Project: {formula:Ag2S,spaceGroup:C2/m,id:mp-32884} |
| RD_017771309713_000 | computation | Reference Data From Materials Project: {formula:H4SO5,spaceGroup:P1,id:mp-626172} |
| RD_017789221465_000 | computation | Reference Data From Materials Project: {formula:Zr7VO16,spaceGroup:P1,id:mp-868488} |
| RD_017789614334_000 | computation | Reference Data From Materials Project: {formula:Cd4NiH20(ClO)10,spaceGroup:P2_1/c,id:mp-745114} |
| RD_017808409419_000 | computation | Reference Data From Materials Project: {formula:CeBe13,spaceGroup:Fm-3c,id:mp-457} |
| RD_017821627196_000 | computation | Reference Data From Materials Project: {formula:LiDy2Ru,spaceGroup:Fm-3m,id:mp-867111} |
| RD_017825299573_000 | computation | Reference Data From Materials Project: {formula:Li2CeAs2,spaceGroup:P-3m1,id:mp-8152} |
| RD_017827341901_000 | computation | Reference Data From Materials Project: {formula:LiSb(PO3)4,spaceGroup:C2/c,id:mp-759587} |
| RD_017835098521_000 | computation | Reference Data From Materials Project: {formula:La4CdCo,spaceGroup:F-43m,id:mp-581510} |
| RD_017848271392_000 | computation | Reference Data From Materials Project: {formula:Li2CrO4,spaceGroup:P-1,id:mp-763266} |
| RD_017856508900_000 | computation | Reference Data From Materials Project: {formula:LiDy2Tc,spaceGroup:Fm-3m,id:mp-862588} |
| RD_017877041327_000 | computation | Reference Data From Materials Project: {formula:Ca3Nb4(O6F)2,spaceGroup:P4_332,id:mp-554801} |
| RD_017879955753_000 | computation | Reference Data From Materials Project: {formula:K2SiP2,spaceGroup:Imcb,id:mp-8235} |
| RD_017897279579_000 | computation | Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:Pmc2_1,id:mp-779923} |
| RD_017911595761_000 | computation | Reference Data From Materials Project: {formula:Sr10P6SO24,spaceGroup:P-3,id:mp-17447} |
| RD_017919027555_000 | computation | Reference Data From Materials Project: {formula:PrMg3,spaceGroup:Fm-3m,id:mp-428} |
| RD_017919208882_000 | computation | Reference Data From Materials Project: {formula:Lu2In,spaceGroup:P6_3/mmc,id:mp-1250} |
| RD_017929071580_000 | computation | Reference Data From Materials Project: {formula:LiBeSb,spaceGroup:P6_3mc,id:mp-9575} |
| RD_017932077658_000 | computation | Reference Data From Materials Project: {formula:BaTi4O9,spaceGroup:Pmnm,id:mp-3175} |
| RD_017932628546_000 | computation | Reference Data From Materials Project: {formula:HgAs4(S2I)2,spaceGroup:P2_1/c,id:mp-554735} |
| RD_017935647795_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_017962154455_000 | computation | Reference Data From Materials Project: {formula:TbZnNi,spaceGroup:P-62m,id:mp-13536} |
| RD_018015862305_000 | computation | Reference Data From Materials Project: {formula:LiMnCo3O8,spaceGroup:R-3m,id:mp-778023} |
| RD_018040324862_000 | computation | Reference Data From Materials Project: {formula:SmB6,spaceGroup:Pm-3m,id:mp-6996} |
| RD_018057440979_000 | computation | Reference Data From Materials Project: {formula:NaCa2V3(CuO6)2,spaceGroup:I4_1/acd,id:mp-694896} |
| RD_018060340237_000 | computation | Reference Data From Materials Project: {formula:Li2Cu2(SO4)3,spaceGroup:C2/c,id:mp-768832} |
| RD_018074250592_000 | computation | Reference Data From Materials Project: {formula:MoP2NCl12,spaceGroup:P2_1/c,id:mp-582976} |
| RD_018083561065_000 | computation | Reference Data From Materials Project: {formula:LiPt7,spaceGroup:Fm-3m,id:mp-30765} |
| RD_018091350240_000 | computation | Reference Data From Materials Project: {formula:ZnH2(SeO4)2,spaceGroup:P2_1/c,id:mp-24547} |
| RD_018095211826_000 | computation | Reference Data From Materials Project: {formula:Y3Si2ClO8,spaceGroup:Pbnm,id:mp-558883} |
| RD_018098036479_000 | computation | Reference Data From Materials Project: {formula:Dy2Nb2O7,spaceGroup:Fd-3m,id:mp-754120} |
| RD_018150855564_000 | computation | Reference Data From Materials Project: {formula:Er5C2Br9,spaceGroup:P2_1/c,id:mp-29401} |
| RD_018151792532_000 | computation | Reference Data From Materials Project: {formula:U6Co12Ge4C,spaceGroup:Im-3m,id:mp-865440} |
| RD_018154265342_000 | computation | Reference Data From Materials Project: {formula:B13P2,spaceGroup:R-3m,id:mp-13862} |
| RD_018154726279_000 | computation | Reference Data From Materials Project: {formula:NdCd,spaceGroup:Pm-3m,id:mp-1059} |
| RD_018158701871_000 | computation | Reference Data From Materials Project: {formula:CeB2Ru3,spaceGroup:P6/mmm,id:mp-5940} |
| RD_018175499112_000 | computation | Reference Data From Materials Project: {formula:NaCu(IO3)3,spaceGroup:P-1,id:mp-554430} |
| RD_018187319395_000 | computation | Si in AFLOW crystal prototype A_hP1_191_a (Simple Hexagonal Lattice). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_018196640588_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_018208518796_000 | computation | Reference Data From Materials Project: {formula:La3AgSnSe7,spaceGroup:P6_3,id:mp-17155} |
| RD_018212297784_000 | computation | Reference Data From Materials Project: {formula:Pu(CrSi)2,spaceGroup:I4/mmm,id:mp-19838} |
| RD_018232767022_000 | computation | Reference Data From Materials Project: {formula:HI3O8,spaceGroup:P2_1/c,id:mp-542694} |
| RD_018250879716_000 | computation | Reference Data From Materials Project: {formula:La2Nb2N2O5,spaceGroup:P1,id:mp-776823} |
| RD_018259444151_000 | computation | Reference Data From Materials Project: {formula:LiMn2(SO4)3,spaceGroup:R-3c,id:mp-770141} |
| RD_018285818901_000 | computation | Reference Data From Materials Project: {formula:USiRh,spaceGroup:Pmnb,id:mp-20184} |
| RD_018294376046_000 | computation | Reference Data From Materials Project: {formula:Eu3RbF10,spaceGroup:Fm-3m,id:mp-504520} |
| RD_018325617854_000 | computation | BeO in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_018334137661_000 | computation | Reference Data From Materials Project: {formula:MgGa2,spaceGroup:P6_3/mmc,id:mp-30651} |
| RD_018336246681_000 | computation | Li in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_018361473255_000 | computation | Reference Data From Materials Project: {formula:NiTe,spaceGroup:P6_3/mmc,id:mp-203} |
| RD_018427615626_000 | computation | Reference Data From Materials Project: {formula:BaBe2Te,spaceGroup:Fm-3m,id:mp-631532} |
| RD_018432003762_000 | computation | Reference Data From Materials Project: {formula:Ce2(Al5Ru)3,spaceGroup:P6_3/mcm,id:mp-567554} |
| RD_018440366090_000 | computation | Reference Data From Materials Project: {formula:MnSiO3,spaceGroup:I4_1/a,id:mp-699377} |
| RD_018455020829_000 | computation | Reference Data From Materials Project: {formula:Rb,spaceGroup:Im-3m,id:mp-70} |
| RD_018479393231_000 | computation | Reference Data From Materials Project: {formula:BaSr2I6,spaceGroup:P321,id:mp-752439} |
| RD_018483152611_000 | computation | Reference Data From Materials Project: {formula:ErB3Mo,spaceGroup:P2_1/m,id:mp-5426} |
| RD_018514498577_000 | computation | Reference Data From Materials Project: {formula:Ho3(AlNi3)2,spaceGroup:Im-3m,id:mp-30791} |
| RD_018530580920_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P-1,id:mp-761821} |
| RD_018533372117_000 | computation | Reference Data From Materials Project: {formula:ScCuS2,spaceGroup:P3m1,id:mp-6980} |
| RD_018542490019_000 | computation | Reference Data From Materials Project: {formula:TiSiTc2,spaceGroup:Fm-3m,id:mp-865669} |
| RD_018560915645_000 | computation | Reference Data From Materials Project: {formula:Ag3AuSe2,spaceGroup:I4_132,id:mp-3172} |
| RD_018568203661_000 | computation | Reference Data From Materials Project: {formula:Li3SiSnBO7,spaceGroup:P2_1/m,id:mp-770756} |
| RD_018579904766_000 | computation | MnNi 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_018580110935_000 | computation | Reference Data From Materials Project: {formula:LiI,spaceGroup:P6_3mc,id:mp-570935} |
| RD_018593343614_000 | computation | Reference Data From Materials Project: {formula:TbInIr,spaceGroup:P-62m,id:mp-22032} |
| RD_018593809169_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_018597909348_000 | computation | Reference Data From Materials Project: {formula:CsErS2,spaceGroup:R-3m,id:mp-561751} |
| RD_018604847718_000 | computation | Reference Data From Materials Project: {formula:Yb2O3,spaceGroup:Ia3,id:mp-2814} |
| RD_018665629425_000 | computation | Reference Data From Materials Project: {formula:TiS,spaceGroup:P6_3/mmc,id:mp-554462} |
| RD_018670535685_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P3_2,id:mp-777247} |
| RD_018679478304_000 | computation | Reference Data From Materials Project: {formula:Si3Bi2O9,spaceGroup:P6_3/m,id:mp-558672} |
| RD_018684464259_000 | computation | Reference Data From Materials Project: {formula:CsEr13(CoI12)2,spaceGroup:Pa3,id:mp-647152} |
| RD_018685845409_000 | computation | Reference Data From Materials Project: {formula:Al2ZnO4,spaceGroup:Imma,id:mp-34210} |
| RD_018699781362_000 | computation | Reference Data From Materials Project: {formula:Zn2In2S5,spaceGroup:R3m,id:mp-542644} |
| RD_018704980040_000 | computation | Reference Data From Materials Project: {formula:P10Au7I,spaceGroup:P-31m,id:mp-570238} |
| RD_018707938172_000 | computation | Reference Data From Materials Project: {formula:CdGe(BiO3)2,spaceGroup:Pnab,id:mp-555027} |
| RD_018716233112_000 | computation | Reference Data From Materials Project: {formula:Sr2GeO4,spaceGroup:P2_1/c,id:mp-542085} |
| RD_018733632602_000 | computation | Reference Data From Materials Project: {formula:Nd3CuGeS7,spaceGroup:P6_3,id:mp-554150} |
| RD_018775759551_000 | computation | Reference Data From Materials Project: {formula:Rb3PbCl5,spaceGroup:Pbnm,id:mp-29883} |
| RD_018803961703_000 | computation | Reference Data From Materials Project: {formula:Ba6Na2V2Ru2O17,spaceGroup:P6_3/mmc,id:mp-19501} |
| RD_018806649011_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P2_1/c,id:mp-32022} |
| RD_018815194834_000 | computation | Reference Data From Materials Project: {formula:K4Hf3Mn(PO4)6,spaceGroup:P2_1,id:mp-743880} |
| RD_018850559884_000 | computation | Reference Data From Materials Project: {formula:YbHg3,spaceGroup:P6_3/mmc,id:mp-865171} |
| RD_018885821247_000 | computation | Reference Data From Materials Project: {formula:Ce3Mn(Al3Cu)8,spaceGroup:Pm-3m,id:mp-669550} |
| RD_018891341037_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:P2_1/c,id:mp-776786} |
| RD_018894154869_000 | computation | Reference Data From Materials Project: {formula:K2SbF5,spaceGroup:P2_1/c,id:mp-613518} |
| RD_018901508434_000 | computation | Reference Data From Materials Project: {formula:PrNiC2,spaceGroup:C2mm,id:mp-9312} |
| RD_018916492100_000 | computation | Reference Data From Materials Project: {formula:Fe4O7F,spaceGroup:Pc,id:mp-780590} |
| RD_018955302746_000 | computation | Reference Data From Materials Project: {formula:NaFe7(PO4)6,spaceGroup:P-1,id:mp-704387} |
| RD_018955680343_000 | computation | FeSi in AFLOW crystal prototype AB2_oC48_64_df_2g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_018962893709_000 | computation | Reference Data From Materials Project: {formula:Ca3SiO5,spaceGroup:P6_3mc,id:mp-37657} |
| RD_018983654960_000 | computation | Reference Data From Materials Project: {formula:NO2,spaceGroup:Im3,id:mp-557865} |
| RD_018988576926_000 | computation | Reference Data From Materials Project: {formula:Na2CoCSO7,spaceGroup:P2_1/m,id:mp-773380} |
| RD_018992416498_000 | computation | Reference Data From Materials Project: {formula:MgCoH16(ClO2)4,spaceGroup:P-1,id:mp-743870} |
| RD_019020436885_000 | computation | S in AFLOW crystal prototype A_hR1_166_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_019029708390_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:P2_1/c,id:mp-556235} |
| RD_019065336735_000 | computation | Mo 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_019066910622_000 | computation | Reference Data From Materials Project: {formula:MoN,spaceGroup:Fm-3m,id:mp-16730} |
| RD_019114136720_000 | computation | Reference Data From Materials Project: {formula:Li2Co2OF6,spaceGroup:P-1,id:mp-780642} |
| RD_019120155053_000 | computation | Reference Data From Materials Project: {formula:GdMgPd,spaceGroup:P-62m,id:mp-20332} |
| RD_019142017127_000 | computation | Reference Data From Materials Project: {formula:Na3Li2Fe5(SiO3)10,spaceGroup:P1,id:mp-775329} |
| RD_019154082250_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3S4,spaceGroup:C2/c,id:mp-755933} |
| RD_019159302390_000 | computation | Reference Data From Materials Project: {formula:Fe3Sn,spaceGroup:P6_3/mmc,id:mp-20883} |
| RD_019167733799_000 | computation | Reference Data From Materials Project: {formula:LiMn3O5F,spaceGroup:P1,id:mp-765121} |
| RD_019177436019_000 | computation | OV in AFLOW crystal prototype A3B2_hR10_167_e_c (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_019179223424_000 | computation | Reference Data From Materials Project: {formula:Yb2MoO6,spaceGroup:C2/c,id:mp-566968} |
| RD_019192123919_000 | computation | Reference Data From Materials Project: {formula:Cs2TlFeF6,spaceGroup:Fm-3m,id:mp-628819} |
| RD_019220659463_000 | computation | Reference Data From Materials Project: {formula:H3BrO,spaceGroup:Cm,id:mp-625521} |
| RD_019224998286_000 | computation | BC in AFLOW crystal prototype AB7_hP8_156_b_4ab2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_019228417967_000 | computation | Reference Data From Materials Project: {formula:Sn2Pt,spaceGroup:Fm-3m,id:mp-19962} |
| RD_019243657467_000 | computation | Reference Data From Materials Project: {formula:YbLaO3,spaceGroup:Pbn2_1,id:mp-22530} |
| RD_019257791194_000 | computation | Reference Data From Materials Project: {formula:LiFeOF,spaceGroup:P4/mmm,id:mp-775022} |
| RD_019283111850_000 | computation | Reference Data From Materials Project: {formula:Cr3Sb3(TeO8)2,spaceGroup:Cm,id:mp-775347} |
| RD_019285077299_000 | computation | Reference Data From Materials Project: {formula:Yb3CsSe4,spaceGroup:P6_3/mmc,id:mp-568594} |
| RD_019285699153_000 | computation | Reference Data From Materials Project: {formula:C(ClF)2,spaceGroup:F2dd,id:mp-22966} |
| RD_019296035927_000 | computation | Reference Data From Materials Project: {formula:Ga2PbSe4,spaceGroup:Fddd,id:mp-571171} |
| RD_019306950301_000 | computation | Reference Data From Materials Project: {formula:Ga3NO3,spaceGroup:R-3m,id:mp-754781} |
| RD_019320817574_000 | computation | Reference Data From Materials Project: {formula:Ho2B4O9,spaceGroup:P-1,id:mp-768301} |
| RD_019351535438_000 | computation | Reference Data From Materials Project: {formula:TiAlO3,spaceGroup:R-3,id:mp-774520} |
| RD_019352298605_000 | computation | Reference Data From Materials Project: {formula:YIr2,spaceGroup:Fd-3m,id:mp-2762} |
| RD_019353343366_000 | computation | Reference Data From Materials Project: {formula:GaSi(MoS2)4,spaceGroup:F-43m,id:mp-16338} |
| RD_019396494186_000 | computation | Reference Data From Materials Project: {formula:Na3AlS3,spaceGroup:P2_1/c,id:mp-560538} |
| RD_019402335699_000 | computation | Reference Data From Materials Project: {formula:Ca2P2O7,spaceGroup:P2_1/c,id:mp-17922} |
| RD_019409978635_000 | computation | Reference Data From Materials Project: {formula:SrZn5,spaceGroup:P6/mmm,id:mp-638} |
| RD_019423036243_000 | computation | Reference Data From Materials Project: {formula:Ba2NbCrO6,spaceGroup:P6_3/mmc,id:mp-619488} |
| RD_019430143280_000 | computation | Reference Data From Materials Project: {formula:As(IF3)2,spaceGroup:C2/m,id:mp-558244} |
| RD_019450030914_000 | computation | Reference Data From Materials Project: {formula:Si2P2Pt,spaceGroup:P2_1,id:mp-505309} |
| RD_019465662034_000 | computation | Reference Data From Materials Project: {formula:MnBO3,spaceGroup:R-3c,id:mp-761288} |
| RD_019491664170_000 | computation | Reference Data From Materials Project: {formula:TmCdPt2,spaceGroup:Fm-3m,id:mp-865202} |
| RD_019506708754_000 | computation | Reference Data From Materials Project: {formula:YCoC2,spaceGroup:C2mm,id:mp-4248} |
| RD_019558287341_000 | computation | Reference Data From Materials Project: {formula:Li3CuO2,spaceGroup:P2_1/c,id:mp-756495} |
| RD_019559485611_000 | computation | Reference Data From Materials Project: {formula:TiCu2Te3,spaceGroup:C2/m,id:mp-541754} |
| RD_019589322397_000 | computation | Reference Data From Materials Project: {formula:Li3Ti(FeO2)4,spaceGroup:C2/m,id:mp-771201} |
| RD_019592293377_000 | computation | Reference Data From Materials Project: {formula:Na3PH12CO11,spaceGroup:P2_1/c,id:mp-774757} |
| RD_019602238213_000 | computation | Reference Data From Materials Project: {formula:Te3Au2,spaceGroup:P1,id:mp-645449} |
| RD_019606579698_000 | computation | Reference Data From Materials Project: {formula:Lu(BRh)4,spaceGroup:Ccce,id:mp-28001} |
| RD_019617543999_000 | computation | Reference Data From Materials Project: {formula:CeZnGe,spaceGroup:P6_3/mmc,id:mp-19927} |
| RD_019620717435_000 | computation | Reference Data From Materials Project: {formula:TbTiGe,spaceGroup:I4/mmm,id:mp-10078} |
| RD_019640399780_000 | computation | Reference Data From Materials Project: {formula:K3CaP2HO8,spaceGroup:C2/m,id:mp-696878} |
| RD_019651662742_000 | computation | Reference Data From Materials Project: {formula:NaS,spaceGroup:P6_3/mmc,id:mp-2400} |
| RD_019652347076_000 | computation | Reference Data From Materials Project: {formula:ZnSO4,spaceGroup:F-43m,id:mp-545756} |
| RD_019686542926_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_018864440740_000 and ClusterEnergyAndForces_4atom_Si__TE_018864440740_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_019718736616_000 | computation | Reference Data From Materials Project: {formula:Li3Mn5OF11,spaceGroup:P1,id:mp-767196} |
| RD_019721622452_000 | computation | Reference Data From Materials Project: {formula:UO,spaceGroup:Fm-3m,id:mp-7830} |
| RD_019730974631_000 | computation | Reference Data From Materials Project: {formula:Nd(NiSn)2,spaceGroup:I4/mmm,id:mp-569860} |
| RD_019747071330_000 | computation | Reference Data From Materials Project: {formula:Yb(Al5Fe)2,spaceGroup:Ccmm,id:mp-12789} |
| RD_019753464304_000 | computation | Reference Data From Materials Project: {formula:NaHg2IO2,spaceGroup:P6_222,id:mp-23110} |
| RD_019772771837_000 | computation | Reference Data From Materials Project: {formula:Li2VF6,spaceGroup:P2_1/c,id:mp-868266} |
| RD_019774079668_000 | computation | Reference Data From Materials Project: {formula:Ba14MnBi11,spaceGroup:I4_1/acd,id:mp-567518} |
| RD_019778163610_000 | computation | Reference Data From Materials Project: {formula:Ti(SiO3)2,spaceGroup:C2/c,id:mp-25301} |
| RD_019804094154_000 | computation | Reference Data From Materials Project: {formula:LaIr5,spaceGroup:P6/mmm,id:mp-1384} |
| RD_019820499830_000 | computation | Reference Data From Materials Project: {formula:Y(HO)3,spaceGroup:P6_3/m,id:mp-24076} |
| RD_019828981054_000 | computation | Reference Data From Materials Project: {formula:Li8MnO5F,spaceGroup:P1,id:mp-767026} |
| RD_019829912150_000 | computation | Reference Data From Materials Project: {formula:Cr4Si2Cl2O7,spaceGroup:Pc,id:mp-567043} |
| RD_019834440904_000 | computation | Reference Data From Materials Project: {formula:Al5Co2,spaceGroup:P6_3/mmc,id:mp-196} |
| RD_019837298204_000 | computation | Reference Data From Materials Project: {formula:Na2Li5Sn4,spaceGroup:R-3m,id:mp-570946} |
| RD_019838748566_000 | computation | Reference Data From Materials Project: {formula:NbNO,spaceGroup:C2/m,id:mp-754752} |
| RD_019841223726_000 | computation | Reference Data From Materials Project: {formula:CaH2,spaceGroup:Pmnb,id:mp-23713} |
| RD_019845686084_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5CuO12,spaceGroup:C2,id:mp-769821} |
| RD_019850107379_000 | computation | Reference Data From Materials Project: {formula:YSiAu,spaceGroup:P6_3mc,id:mp-9025} |
| RD_019851430804_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_019863298729_000 | computation | Reference Data From Materials Project: {formula:ThSn3,spaceGroup:Pm-3m,id:mp-435} |
| RD_019874084785_000 | computation | Reference Data From Materials Project: {formula:AgIO3,spaceGroup:P2_1ca,id:mp-27384} |
| RD_019898941926_000 | computation | CaZn in AFLOW crystal prototype AB_oC8_63_c_c (CrB). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_019899877374_000 | computation | Reference Data From Materials Project: {formula:Mn(HO)2,spaceGroup:P-3m1,id:mp-25546} |
| RD_019915381191_000 | computation | Reference Data From Materials Project: {formula:ErBi2BrO4,spaceGroup:P4/mmm,id:mp-546621} |
| RD_019940083172_000 | computation | Reference Data From Materials Project: {formula:LiMo2P3O13,spaceGroup:C2/c,id:mp-705380} |
| RD_019956252577_000 | computation | Reference Data From Materials Project: {formula:Na3GaP2H2O9,spaceGroup:C2/m,id:mp-733844} |
| RD_019994964142_000 | computation | Reference Data From Materials Project: {formula:F2,spaceGroup:C2/m,id:mp-561367} |
| RD_019999282613_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_020048314578_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_020054834510_000 | computation | Reference Data From Materials Project: {formula:Th2SN2,spaceGroup:P-3m1,id:mp-7769} |
| RD_020066570845_000 | computation | Reference Data From Materials Project: {formula:H12C3NF3,spaceGroup:Pcmn,id:mp-554928} |
| RD_020067741014_000 | computation | Reference Data From Materials Project: {formula:Co3C10O9,spaceGroup:P3_121,id:mp-647768} |
| RD_020068884846_000 | computation | Reference Data From Materials Project: {formula:Fe2SiO4,spaceGroup:Pcmn,id:mp-510587} |
| RD_020075519924_000 | computation | Reference Data From Materials Project: {formula:HgO,spaceGroup:Fm-3m,id:mp-545619} |
| RD_020078954740_000 | computation | Reference Data From Materials Project: {formula:MgIn2O4,spaceGroup:Fd-3m,id:mp-7831} |
| RD_020116112384_000 | computation | Reference Data From Materials Project: {formula:Sr(CdP)2,spaceGroup:P-3m1,id:mp-8277} |
| RD_020117676553_000 | computation | Reference Data From Materials Project: {formula:Na6Sn2O7,spaceGroup:C2/c,id:mp-778451} |
| RD_020126423079_000 | computation | Reference Data From Materials Project: {formula:Na5LaO4,spaceGroup:Pbca,id:mp-780258} |
| RD_020142903680_000 | computation | Reference Data From Materials Project: {formula:LaFeO3,spaceGroup:Pm-3m,id:mp-556561} |
| RD_020159955560_000 | computation | Reference Data From Materials Project: {formula:Ce2Y2O7,spaceGroup:P1,id:mp-36699} |
| RD_020164347730_000 | computation | Reference Data From Materials Project: {formula:Mn5Sn(PO4)6,spaceGroup:R3,id:mp-774344} |
| RD_020201568944_000 | computation | Reference Data From Materials Project: {formula:V2P2O7,spaceGroup:P2_1/c,id:mp-768024} |
| RD_020201742736_000 | computation | Reference Data From Materials Project: {formula:Li2NiO2,spaceGroup:R-3m,id:mp-778781} |
| RD_020205683150_000 | computation | Reference Data From Materials Project: {formula:Li3MnCr4O8,spaceGroup:C2/m,id:mp-769831} |
| RD_020226163414_000 | computation | Reference Data From Materials Project: {formula:BaCuO2,spaceGroup:Pbam,id:mp-754008} |
| RD_020247804040_000 | computation | Reference Data From Materials Project: {formula:Ti3Sn7O20,spaceGroup:Cmmm,id:mp-765970} |
| RD_020249469837_000 | computation | Reference Data From Materials Project: {formula:Ga3Bi5Cl12,spaceGroup:R3c,id:mp-569854} |
| RD_020268868050_000 | computation | Reference Data From Materials Project: {formula:BaS2,spaceGroup:C2/c,id:mp-684} |
| RD_020273614152_000 | computation | Reference Data From Materials Project: {formula:MoCl5,spaceGroup:Pbnm,id:mp-569855} |
| RD_020283335638_000 | computation | Reference Data From Materials Project: {formula:BaHBr,spaceGroup:P4/nmm,id:mp-24424} |
| RD_020302499204_000 | computation | Reference Data From Materials Project: {formula:Na2Si4CuO10,spaceGroup:P-1,id:mp-18033} |
| RD_020307471475_000 | computation | CuMg in AFLOW crystal prototype AB2_oF48_70_e_ef. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_020314011062_000 | computation | Reference Data From Materials Project: {formula:La9Ni5O19,spaceGroup:Fm2m,id:mp-761803} |
| RD_020317018101_000 | computation | Reference Data From Materials Project: {formula:CsHgBr3,spaceGroup:Pm-3m,id:mp-27718} |
| RD_020329135724_000 | computation | Reference Data From Materials Project: {formula:Sr2CuTeO6,spaceGroup:I4/m,id:mp-6252} |
| RD_020333547887_000 | computation | Reference Data From Materials Project: {formula:Nd3Cu3Sb4,spaceGroup:I-43d,id:mp-3435} |
| RD_020348371462_000 | computation | Reference Data From Materials Project: {formula:SrAg,spaceGroup:Pmcn,id:mp-30355} |
| RD_020352087533_000 | computation | Reference Data From Materials Project: {formula:TaFe2,spaceGroup:P6_3/mmc,id:mp-568077} |
| RD_020359479606_000 | computation | Reference Data From Materials Project: {formula:LiCu5P3O13,spaceGroup:P-1,id:mp-26795} |
| RD_020360360425_000 | computation | Reference Data From Materials Project: {formula:BaNdFe2O5,spaceGroup:P4/mmm,id:mp-638374} |
| RD_020364143216_000 | computation | Reference Data From Materials Project: {formula:Cs2CaAl4(SiO4)4,spaceGroup:P1,id:mp-677292} |
| RD_020366107050_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-764197} |
| RD_020368563498_000 | computation | Reference Data From Materials Project: {formula:TbB2,spaceGroup:P6/mmm,id:mp-965} |
| RD_020378411040_000 | computation | Reference Data From Materials Project: {formula:Cr3InO8,spaceGroup:C2/m,id:mp-569317} |
| RD_020379478175_000 | computation | Reference Data From Materials Project: {formula:Na2Ca(PO3)4,spaceGroup:P4/nbm,id:mp-541522} |
| RD_020387048709_000 | computation | Reference Data From Materials Project: {formula:NaMnO2,spaceGroup:I4_1/amd,id:mp-775114} |
| RD_020405762737_000 | computation | Reference Data From Materials Project: {formula:LiMnCSO7,spaceGroup:P2_1,id:mp-780035} |
| RD_020428624479_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_251106551499_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_251106551499_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_020438701617_000 | computation | Reference Data From Materials Project: {formula:Ca3HfSi2O9,spaceGroup:P2_1/c,id:mp-15003} |
| RD_020451789805_000 | computation | Reference Data From Materials Project: {formula:La5Ti4O15,spaceGroup:P-3c1,id:mp-28801} |
| RD_020496280340_000 | computation | Reference Data From Materials Project: {formula:EuSm2BeO5,spaceGroup:P2_1/c,id:mp-560512} |
| RD_020498831638_000 | computation | Reference Data From Materials Project: {formula:KUVO6,spaceGroup:P2_1/c,id:mp-645555} |
| RD_020499833022_000 | computation | Reference Data From Materials Project: {formula:La2ZnGa2S6O,spaceGroup:P-42_1m,id:mp-18129} |
| RD_020502470518_000 | computation | Reference Data From Materials Project: {formula:W18O49,spaceGroup:P2/m,id:mp-19529} |
| RD_020503626157_000 | computation | Reference Data From Materials Project: {formula:V6O5F19,spaceGroup:P1,id:mp-765700} |
| RD_020521760989_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P2_1/c,id:mp-766639} |
| RD_020531358813_000 | computation | Reference Data From Materials Project: {formula:CaMg3(CO3)4,spaceGroup:R32,id:mp-6524} |
| RD_020538897142_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:C2,id:mp-780477} |
| RD_020545294021_000 | computation | Reference Data From Materials Project: {formula:Li6V5O12,spaceGroup:P1,id:mp-764771} |
| RD_020551351594_000 | computation | Reference Data From Materials Project: {formula:Ce(WO4)2,spaceGroup:C2/c,id:mp-779925} |
| RD_020552597297_000 | computation | Reference Data From Materials Project: {formula:In2S3,spaceGroup:Cc,id:mp-673633} |
| RD_020576593438_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cr2Fe3O16,spaceGroup:Cm,id:mp-849471} |
| RD_020617022440_000 | computation | Reference Data From Materials Project: {formula:Ag4Te(ClO3)2,spaceGroup:P2_13,id:mp-738646} |
| RD_020622037120_000 | computation | Reference Data From Materials Project: {formula:Sr3Nd4O9,spaceGroup:P1,id:mp-675048} |
| RD_020640990042_000 | computation | Reference Data From Materials Project: {formula:Li2PrIn,spaceGroup:Fm-3m,id:mp-866196} |
| RD_020655890771_000 | computation | Reference Data From Materials Project: {formula:Na,spaceGroup:Im-3m,id:mp-127} |
| RD_020656367064_000 | computation | Reference Data From Materials Project: {formula:Sr2CdWO6,spaceGroup:P2_1/c,id:mp-19014} |
| RD_020670542090_000 | computation | Reference Data From Materials Project: {formula:Sc2(WO4)3,spaceGroup:Pbna,id:mp-19588} |
| RD_020675117111_000 | computation | Reference Data From Materials Project: {formula:Cs2U2O7,spaceGroup:C2/m,id:mp-548479} |
| RD_020676047864_000 | computation | Reference Data From Materials Project: {formula:Ba(H2O3)2,spaceGroup:C2,id:mp-625894} |
| RD_020692214922_000 | computation | Reference Data From Materials Project: {formula:Li4CrP2O9,spaceGroup:Pbca,id:mp-850499} |
| RD_020705272830_000 | computation | Reference Data From Materials Project: {formula:Sr5As3ClO12,spaceGroup:P6_3/m,id:mp-559965} |
| RD_020721413020_000 | computation | Reference Data From Materials Project: {formula:Sn3Pt2,spaceGroup:P6_3/mmc,id:mp-30846} |
| RD_020726247271_000 | computation | Reference Data From Materials Project: {formula:Cs3Fe2Cl9,spaceGroup:P6_3/mmc,id:mp-29575} |
| RD_020752852607_000 | computation | Reference Data From Materials Project: {formula:CeCo2,spaceGroup:Fd-3m,id:mp-1112} |
| RD_020755733078_000 | computation | Reference Data From Materials Project: {formula:Ca2Co12P7,spaceGroup:P-6,id:mp-10923} |
| RD_020768009140_000 | computation | Reference Data From Materials Project: {formula:PrNiSnH2,spaceGroup:P6_3/mmc,id:mp-510581} |
| RD_020791660278_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P-3m1,id:mp-567259} |
| RD_020792363416_000 | computation | Be in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_020792984278_000 | computation | Reference Data From Materials Project: {formula:Sc10Mn17S32,spaceGroup:P1,id:mp-685820} |
| RD_020801198410_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:Pc,id:mp-31827} |
| RD_020802143969_000 | computation | Reference Data From Materials Project: {formula:CoH17S2N5ClO4,spaceGroup:Pnma,id:mp-745061} |
| RD_020803349035_000 | computation | Reference Data From Materials Project: {formula:Nd2Ge5Rh3,spaceGroup:Imcb,id:mp-18678} |
| RD_020803477765_000 | computation | Reference Data From Materials Project: {formula:HfAlRu2,spaceGroup:Fm-3m,id:mp-864909} |
| RD_020805876696_000 | computation | Reference Data From Materials Project: {formula:Li4ZrGe2,spaceGroup:R-3m,id:mp-31082} |
| RD_020817114987_000 | computation | Reference Data From Materials Project: {formula:RbSmSe2,spaceGroup:R-3m,id:mp-10780} |
| RD_020830332548_000 | computation | Reference Data From Materials Project: {formula:ErAs,spaceGroup:Fm-3m,id:mp-1688} |
| RD_020846499224_000 | computation | Reference Data From Materials Project: {formula:NbCoSb,spaceGroup:F-43m,id:mp-31460} |
| RD_020848512152_000 | computation | Reference Data From Materials Project: {formula:Li3Bi(BO3)2,spaceGroup:P-1,id:mp-777851} |
| RD_020853019043_000 | computation | Reference Data From Materials Project: {formula:NpMn2,spaceGroup:Fd-3m,id:mp-1859} |
| RD_020864189385_000 | computation | Reference Data From Materials Project: {formula:Ce5O9,spaceGroup:I-4,id:mp-760323} |
| RD_020885036790_000 | computation | Reference Data From Materials Project: {formula:Li5NbO5,spaceGroup:C2/c,id:mp-770799} |
| RD_020886616780_000 | computation | Reference Data From Materials Project: {formula:TbHg3,spaceGroup:P6_3/mmc,id:mp-867288} |
| RD_020892963488_000 | computation | Reference Data From Materials Project: {formula:ThNiSn,spaceGroup:F-43m,id:mp-672375} |
| RD_020898201171_000 | computation | Reference Data From Materials Project: {formula:NaLiCO3,spaceGroup:P-6,id:mp-557375} |
| RD_020915596753_000 | computation | Reference Data From Materials Project: {formula:Li4WO5,spaceGroup:I4,id:mp-690542} |
| RD_020920989911_000 | computation | TeZn 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_020959499714_000 | computation | Ca in AFLOW crystal prototype A_cP1_221_a (alpha-Po). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_020966030781_000 | computation | Reference Data From Materials Project: {formula:CuO2,spaceGroup:Fmmm,id:mp-614565} |
| RD_020982633176_000 | computation | Reference Data From Materials Project: {formula:LiMn8F33,spaceGroup:P31c,id:mp-765136} |
| RD_020988690001_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-764038} |
| RD_020990416439_000 | computation | Reference Data From Materials Project: {formula:Li3Ni(BO3)2,spaceGroup:P-1,id:mp-770876} |
| RD_020997121472_000 | computation | Zr in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_021028375998_000 | computation | Reference Data From Materials Project: {formula:InCu6ClO8,spaceGroup:Fm-3m,id:mp-616501} |
| RD_021047055232_000 | computation | Reference Data From Materials Project: {formula:DyNiSn,spaceGroup:Pmnb,id:mp-510152} |
| RD_021064388477_000 | computation | Reference Data From Materials Project: {formula:Zr3In,spaceGroup:Pm-3m,id:mp-20695} |
| RD_021069318036_000 | computation | Reference Data From Materials Project: {formula:ErF3,spaceGroup:Pbnm,id:mp-9371} |
| RD_021070315625_000 | computation | Reference Data From Materials Project: {formula:RuC4(O2F3)2,spaceGroup:P-1,id:mp-542700} |
| RD_021081159991_000 | computation | ClRb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_021081578468_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P6_5,id:mp-761581} |
| RD_021085144379_000 | computation | Reference Data From Materials Project: {formula:Li2WO4,spaceGroup:C2/c,id:mp-19260} |
| RD_021089133465_000 | computation | Reference Data From Materials Project: {formula:FeH6(CO3)2,spaceGroup:P2_1/c,id:mp-542787} |
| RD_021115602152_000 | computation | Reference Data From Materials Project: {formula:Li5V2Co3O10,spaceGroup:P-1,id:mp-771433} |
| RD_021131333096_000 | computation | Reference Data From Materials Project: {formula:P4H3(WO8)2,spaceGroup:P1,id:mp-771727} |
| RD_021132076576_000 | computation | Reference Data From Materials Project: {formula:Sr3WO6,spaceGroup:R-3,id:mp-769810} |
| RD_021136371209_000 | computation | Reference Data From Materials Project: {formula:Li4VCr(WO6)2,spaceGroup:P1,id:mp-761696} |
| RD_021167889712_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_606167975629_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_606167975629_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_021209499425_000 | computation | Reference Data From Materials Project: {formula:Hf3(SiCu2)2,spaceGroup:P-62m,id:mp-15987} |
| RD_021229390686_000 | computation | NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_021285787924_000 | computation | Reference Data From Materials Project: {formula:DyCuSe2,spaceGroup:P3m1,id:mp-675349} |
| RD_021289845207_000 | computation | Reference Data From Materials Project: {formula:Li3Cr4(PO4)6,spaceGroup:P1,id:mp-768047} |
| RD_021301718417_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3WO8,spaceGroup:P6_3mc,id:mp-772370} |
| RD_021307214649_000 | computation | Reference Data From Materials Project: {formula:Er(MnSi)2,spaceGroup:I4/mmm,id:mp-4729} |
| RD_021308449723_000 | computation | Reference Data From Materials Project: {formula:KBi2,spaceGroup:Fd-3m,id:mp-23279} |
| RD_021311298500_000 | computation | Reference Data From Materials Project: {formula:Ti3Cu2Sn(PO4)6,spaceGroup:R3,id:mp-776125} |
| RD_021312981846_000 | computation | Reference Data From Materials Project: {formula:YbSn,spaceGroup:P4/mmm,id:mp-2806} |
| RD_021338994848_000 | computation | Ga in AFLOW crystal prototype A_oC8_64_f (alpha-Gallium). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_021339990262_000 | computation | Reference Data From Materials Project: {formula:LiAlSiO4,spaceGroup:P6_222,id:mp-558713} |
| RD_021345881205_000 | computation | Reference Data From Materials Project: {formula:FeH12(NF2)3,spaceGroup:P2_12_12_1,id:mp-744042} |
| RD_021347505931_000 | computation | Reference Data From Materials Project: {formula:ReRuOs,spaceGroup:F-43m,id:mp-631354} |
| RD_021348099180_000 | computation | NiTi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_021361365962_000 | computation | Reference Data From Materials Project: {formula:LiBePd2,spaceGroup:Fm-3m,id:mp-862312} |
| RD_021410395193_000 | computation | Reference Data From Materials Project: {formula:Sr3Y2(BO3)4,spaceGroup:Pna2_1,id:mp-561157} |
| RD_021432867203_000 | computation | Reference Data From Materials Project: {formula:Zn(C2N3)2,spaceGroup:Pmnb,id:mp-624249} |
| RD_021435206961_000 | computation | Reference Data From Materials Project: {formula:Na4V2C4SO16,spaceGroup:Fddd,id:mp-850995} |
| RD_021444694917_000 | computation | Au in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_021450660555_000 | computation | AuCd in AFLOW crystal prototype A5B8_cI52_217_ce_cg (gammaBrass). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_021464235651_000 | computation | Reference Data From Materials Project: {formula:TbCoSn,spaceGroup:Pmnb,id:mp-646450} |
| RD_021469946886_000 | computation | Reference Data From Materials Project: {formula:Sc2GaRu,spaceGroup:Fm-3m,id:mp-862311} |
| RD_021482952537_000 | computation | Reference Data From Materials Project: {formula:HgP14Pb,spaceGroup:Pmcn,id:mp-22574} |
| RD_021508524145_000 | computation | Reference Data From Materials Project: {formula:Na6FeSe4,spaceGroup:P6_3mc,id:mp-15071} |
| RD_021512023559_000 | computation | Reference Data From Materials Project: {formula:Li2CdSn,spaceGroup:Fm-3m,id:mp-12580} |
| RD_021526045718_000 | computation | Reference Data From Materials Project: {formula:Ho,spaceGroup:P6_3/mmc,id:mp-144} |
| RD_021536088056_000 | computation | Reference Data From Materials Project: {formula:HoCuSb2,spaceGroup:P4/nmm,id:mp-21015} |
| RD_021541107020_000 | computation | Reference Data From Materials Project: {formula:Li2TiV2O6,spaceGroup:C2/m,id:mp-763708} |
| RD_021554357094_000 | computation | Reference Data From Materials Project: {formula:Na3NiBAsO7,spaceGroup:P2_1/m,id:mp-771589} |
| RD_021560612053_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)4,spaceGroup:Cc,id:mp-31950} |
| RD_021571584105_000 | computation | Reference Data From Materials Project: {formula:Ti3FeCu2(PO4)6,spaceGroup:R3,id:mp-776012} |
| RD_021573754787_000 | computation | Reference Data From Materials Project: {formula:Li2V2F7,spaceGroup:Pna2_1,id:mp-849541} |
| RD_021577803647_000 | computation | Reference Data From Materials Project: {formula:CeTl3,spaceGroup:Pm-3m,id:mp-20603} |
| RD_021583699056_000 | computation | Reference Data From Materials Project: {formula:Tc3Pd,spaceGroup:P6_3/mmc,id:mp-861610} |
| RD_021594133453_000 | computation | Reference Data From Materials Project: {formula:Ga6SnTe10,spaceGroup:P3_121,id:mp-531948} |
| RD_021617697766_000 | computation | Reference Data From Materials Project: {formula:ZrBi,spaceGroup:Cmcm,id:mp-30933} |
| RD_021618341975_000 | computation | Reference Data From Materials Project: {formula:Ce3CCl5,spaceGroup:C2/c,id:mp-580802} |
| RD_021621096164_000 | computation | Reference Data From Materials Project: {formula:Ba6Ca11I34,spaceGroup:P-1,id:mp-766336} |
| RD_021626043266_000 | computation | Reference Data From Materials Project: {formula:DyTmMg2,spaceGroup:Fm-3m,id:mp-866013} |
| RD_021642785178_000 | computation | Reference Data From Materials Project: {formula:CsBi3Se5,spaceGroup:Pmcn,id:mp-567928} |
| RD_021669020159_000 | computation | Reference Data From Materials Project: {formula:BaNa3PCO7,spaceGroup:P2_1/m,id:mp-767530} |
| RD_021672361325_000 | computation | Reference Data From Materials Project: {formula:Lu5NiPb3,spaceGroup:P6_3/mcm,id:mp-568942} |
| RD_021733464834_000 | computation | Reference Data From Materials Project: {formula:PrP3(HO2)6,spaceGroup:P-6,id:mp-556063} |
| RD_021760218971_000 | computation | Reference Data From Materials Project: {formula:UC2,spaceGroup:I4/mmm,id:mp-2486} |
| RD_021762337947_000 | computation | Reference Data From Materials Project: {formula:AcOF,spaceGroup:F-43m,id:mp-36526} |
| RD_021774315700_000 | computation | Reference Data From Materials Project: {formula:CsNaGe2,spaceGroup:P2_1/c,id:mp-29566} |
| RD_021779322430_000 | computation | Reference Data From Materials Project: {formula:Na8Al6Si6O25,spaceGroup:R3,id:mp-684833} |
| RD_021780132577_000 | computation | Reference Data From Materials Project: {formula:CdH8(NO5)2,spaceGroup:Cc,id:mp-703542} |
| RD_021784203335_000 | computation | Reference Data From Materials Project: {formula:Ta5Pb11O26,spaceGroup:C2/m,id:mp-761132} |
| RD_021785894093_000 | computation | Reference Data From Materials Project: {formula:V3H4NO8,spaceGroup:P2_1/m,id:mp-768097} |
| RD_021799361943_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_021803352197_000 | computation | Reference Data From Materials Project: {formula:Na3VP8O23,spaceGroup:P4_132,id:mp-25116} |
| RD_021807144512_000 | computation | Reference Data From Materials Project: {formula:Sb3O4F,spaceGroup:Cc,id:mp-753515} |
| RD_021807402917_000 | computation | Reference Data From Materials Project: {formula:Lu2AlSi2,spaceGroup:Immm,id:mp-10531} |
| RD_021810860270_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P31c,id:mp-762008} |
| RD_021816304942_000 | computation | GaN 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_021832759878_000 | computation | Reference Data From Materials Project: {formula:Tl6PbI10,spaceGroup:P31c,id:mp-674339} |
| RD_021837141819_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:Pm-3m,id:mp-715469} |
| RD_021837344036_000 | computation | Reference Data From Materials Project: {formula:RbTiP2O7,spaceGroup:P2_1/c,id:mp-17495} |
| RD_021838646234_000 | computation | Reference Data From Materials Project: {formula:U2Bi2O7,spaceGroup:Pmmb,id:mp-676230} |
| RD_021840121537_000 | computation | Reference Data From Materials Project: {formula:Cs7O,spaceGroup:P-6m2,id:mp-561735} |
| RD_021867119611_000 | computation | Reference Data From Materials Project: {formula:Lu(ClO4)3,spaceGroup:R3c,id:mp-29789} |
| RD_021867374598_000 | computation | Reference Data From Materials Project: {formula:Hf5(In2Rh)2,spaceGroup:Pmcb,id:mp-510052} |
| RD_021867777934_000 | computation | Reference Data From Materials Project: {formula:Ce3Co11B4,spaceGroup:P6/mmm,id:mp-13765} |
| RD_021877882296_000 | computation | Reference Data From Materials Project: {formula:YSeO3,spaceGroup:P2_1/c,id:mp-769404} |
| RD_021881216814_000 | computation | Reference Data From Materials Project: {formula:Nd(SiOs)2,spaceGroup:I4/mmm,id:mp-571586} |
| RD_021885723637_000 | computation | Reference Data From Materials Project: {formula:SbRu2C6Cl7O6,spaceGroup:P2_1/c,id:mp-662588} |
| RD_021938768469_000 | computation | Reference Data From Materials Project: {formula:Fe3Co3(SbO8)2,spaceGroup:Cm,id:mp-761701} |
| RD_021952089939_000 | computation | NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_021960539126_000 | computation | Reference Data From Materials Project: {formula:Li2CoCO4,spaceGroup:P2_1/c,id:mp-763280} |
| RD_021970257191_000 | computation | Reference Data From Materials Project: {formula:BiClF8,spaceGroup:P-1,id:mp-28194} |
| RD_021990358458_000 | computation | Reference Data From Materials Project: {formula:CsAu3Se2,spaceGroup:P-3m1,id:mp-9386} |
| RD_021996025237_000 | computation | Reference Data From Materials Project: {formula:LaCu(WO4)2,spaceGroup:P-1,id:mp-505061} |
| RD_022005367891_000 | computation | Reference Data From Materials Project: {formula:KRuH18N6(ClO2)4,spaceGroup:R-3m,id:mp-24132} |
| RD_022016592104_000 | computation | Reference Data From Materials Project: {formula:Ba2TmReO6,spaceGroup:Fm-3m,id:mp-13934} |
| RD_022017512367_000 | computation | Reference Data From Materials Project: {formula:Li2Si5Ni2O13,spaceGroup:P-1,id:mp-868443} |
| RD_022021015966_000 | computation | Reference Data From Materials Project: {formula:RbHF2,spaceGroup:Ima2,id:mp-677103} |
| RD_022048352751_000 | computation | Reference Data From Materials Project: {formula:DyFe5,spaceGroup:P6/mmm,id:mp-568006} |
| RD_022061272012_000 | computation | Reference Data From Materials Project: {formula:NdSb2Pd,spaceGroup:P4/nmm,id:mp-21122} |
| RD_022076875298_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3CoO8,spaceGroup:C2/m,id:mp-769744} |
| RD_022083517387_000 | computation | Reference Data From Materials Project: {formula:ZrSe2,spaceGroup:P-3m1,id:mp-2076} |
| RD_022086358173_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_596025108636_000 and ClusterEnergyAndForces_4atom_Si__TE_596025108636_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_022106825727_000 | computation | Reference Data From Materials Project: {formula:Nd2NiB10,spaceGroup:Pmcb,id:mp-22471} |
| RD_022115224981_000 | computation | Reference Data From Materials Project: {formula:Li2LuPCO7,spaceGroup:P2_1/m,id:mp-755876} |
| RD_022134924451_000 | computation | Reference Data From Materials Project: {formula:Fe2Ni3Sb(PO4)6,spaceGroup:R3,id:mp-777420} |
| RD_022153332836_000 | computation | Re 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_022153525634_000 | computation | Li in AFLOW crystal prototype A_oP6_51_ak. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_022157179187_000 | computation | Reference Data From Materials Project: {formula:Cr,spaceGroup:Im-3m,id:mp-90} |
| RD_022161462416_000 | computation | Reference Data From Materials Project: {formula:YbBaAl2SiN5O2,spaceGroup:Cc,id:mp-684968} |
| RD_022163968423_000 | computation | Reference Data From Materials Project: {formula:Fe10O11F9,spaceGroup:P1,id:mp-780434} |
| RD_022176313877_000 | computation | Reference Data From Materials Project: {formula:Dy2TeO6,spaceGroup:P321,id:mp-769039} |
| RD_022192059961_000 | computation | Reference Data From Materials Project: {formula:Ca7Si6H4CO23,spaceGroup:Cm,id:mp-733443} |
| RD_022231674266_000 | computation | Reference Data From Materials Project: {formula:NaH8SNO6,spaceGroup:P2_12_12_1,id:mp-705823} |
| RD_022246265028_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_022254207799_000 | computation | Reference Data From Materials Project: {formula:TiAl3,spaceGroup:I4/mmm,id:mp-542915} |
| RD_022264251047_000 | computation | Reference Data From Materials Project: {formula:TmH3(CO2)3,spaceGroup:R3m,id:mp-642999} |
| RD_022307600803_000 | computation | Reference Data From Materials Project: {formula:ZrP,spaceGroup:P6_3/mmc,id:mp-11345} |
| RD_022313047740_000 | computation | Reference Data From Materials Project: {formula:Ba7Sc6Al2O19,spaceGroup:P6_3/mmc,id:mp-559325} |
| RD_022322474677_000 | computation | Reference Data From Materials Project: {formula:Li3V5O14,spaceGroup:P31m,id:mp-770775} |
| RD_022354083208_000 | computation | Reference Data From Materials Project: {formula:CdAu3,spaceGroup:Pm-3m,id:mp-1264} |
| RD_022367298327_000 | computation | Reference Data From Materials Project: {formula:B2W,spaceGroup:P6_3/mmc,id:mp-569803} |
| RD_022374817966_000 | computation | Reference Data From Materials Project: {formula:Sn5P6O25,spaceGroup:R-3,id:mp-769187} |
| RD_022378290850_000 | computation | Reference Data From Materials Project: {formula:BaCu2Te2(ClO3)2,spaceGroup:P2_1,id:mp-554401} |
| RD_022394862138_000 | computation | Reference Data From Materials Project: {formula:TbFe3(BO3)4,spaceGroup:R32,id:mp-19136} |
| RD_022395643555_000 | computation | Reference Data From Materials Project: {formula:TaN,spaceGroup:P6_3/mmc,id:mp-570604} |
| RD_022413273553_000 | computation | Reference Data From Materials Project: {formula:TbSbRh,spaceGroup:Pmnb,id:mp-22115} |
| RD_022420330958_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P-1,id:mp-769492} |
| RD_022422374076_000 | computation | Reference Data From Materials Project: {formula:NiMo3S4,spaceGroup:P-1,id:mp-685980} |
| RD_022466039179_000 | computation | Reference Data From Materials Project: {formula:H7WC7NO5,spaceGroup:P2_1/c,id:mp-601614} |
| RD_022473478257_000 | computation | S in AFLOW crystal prototype A_mP36_14_9e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_022477749681_000 | computation | Reference Data From Materials Project: {formula:SmCdHg2,spaceGroup:Fm-3m,id:mp-867157} |
| RD_022516904217_000 | computation | SZn in AFLOW crystal prototype AB_hP36_156_7a6b5c_7a6b5c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_022538472571_000 | computation | V in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_022545411956_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:Pm,id:mp-764997} |
| RD_022571395822_000 | computation | Reference Data From Materials Project: {formula:Tl2Cu3(SeO3)6,spaceGroup:P-1,id:mp-558944} |
| RD_022583460471_000 | computation | Reference Data From Materials Project: {formula:K17In41,spaceGroup:Fd-3m,id:mp-640781} |
| RD_022591784569_000 | computation | Reference Data From Materials Project: {formula:Li2DyTl,spaceGroup:Fm-3m,id:mp-865581} |
| RD_022597440570_000 | computation | Reference Data From Materials Project: {formula:LiNbFeO4,spaceGroup:P4_322,id:mp-772339} |
| RD_022613079833_000 | computation | Reference Data From Materials Project: {formula:Ho2Zr2O7,spaceGroup:P2_1,id:mp-770289} |
| RD_022661663994_000 | computation | Reference Data From Materials Project: {formula:KMnH5(SO5)2,spaceGroup:P1,id:mp-743613} |
| RD_022667905858_000 | computation | Reference Data From Materials Project: {formula:PrZn5,spaceGroup:P6/mmm,id:mp-12602} |
| RD_022718312599_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556989} |
| RD_022723389497_000 | computation | Reference Data From Materials Project: {formula:Rb2Ca2(SO4)3,spaceGroup:P2_13,id:mp-558752} |
| RD_022725142130_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570939} |
| RD_022727557995_000 | computation | Reference Data From Materials Project: {formula:Sr2Ta2O7,spaceGroup:Ccm2_1,id:mp-13664} |
| RD_022747098722_000 | computation | Reference Data From Materials Project: {formula:SiRh,spaceGroup:Pm-3m,id:mp-10110} |
| RD_022776575172_000 | computation | Reference Data From Materials Project: {formula:Pb4IF7,spaceGroup:Cmcm,id:mp-28087} |
| RD_022779533184_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_252455328708_000 and ClusterEnergyAndForces_6atom_Si__TE_252455328708_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_022788063493_000 | computation | Reference Data From Materials Project: {formula:Li4Ti5Ni3O16,spaceGroup:Cm,id:mp-771465} |
| RD_022806693859_000 | computation | Reference Data From Materials Project: {formula:S5N4O3,spaceGroup:P2_1/c,id:mp-540558} |
| RD_022807004307_000 | computation | Reference Data From Materials Project: {formula:Ga2PdI8,spaceGroup:C2/m,id:mp-30946} |
| RD_022809178892_000 | computation | Reference Data From Materials Project: {formula:Ho2Hf2O7,spaceGroup:Fd-3m,id:mp-554082} |
| RD_022809396269_000 | computation | Reference Data From Materials Project: {formula:Te10Mo3I10,spaceGroup:P-1,id:mp-505260} |
| RD_022815120450_000 | computation | Reference Data From Materials Project: {formula:Li4V3OF11,spaceGroup:P1,id:mp-765238} |
| RD_022822836575_000 | computation | Reference Data From Materials Project: {formula:N2O,spaceGroup:Pa3,id:mp-7139} |
| RD_022830954893_000 | computation | Reference Data From Materials Project: {formula:BaCaCO3,spaceGroup:P6_3mc,id:mp-696695} |
| RD_022838477549_000 | computation | Reference Data From Materials Project: {formula:Ti3Co5B2,spaceGroup:P4/mbm,id:mp-504617} |
| RD_022839403129_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_022884264952_000 | computation | Reference Data From Materials Project: {formula:LaH12S2NO12,spaceGroup:P2_1/c,id:mp-707989} |
| RD_022920050616_000 | computation | Reference Data From Materials Project: {formula:RbAlF4,spaceGroup:I4/mcm,id:mp-13997} |
| RD_022956315450_000 | computation | Reference Data From Materials Project: {formula:Sr2ZnN2,spaceGroup:I4/mmm,id:mp-9306} |
| RD_022977512528_000 | computation | Reference Data From Materials Project: {formula:PrYMg2,spaceGroup:Fm-3m,id:mp-861479} |
| RD_022993684739_000 | computation | Reference Data From Materials Project: {formula:HoBRh3,spaceGroup:Pm-3m,id:mp-3710} |
| RD_022993808662_000 | computation | Reference Data From Materials Project: {formula:BiB2O5,spaceGroup:C2/c,id:mp-768314} |
| RD_022996862735_000 | computation | N in AFLOW crystal prototype A_oP2_51_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': 0} |
| RD_022999027404_000 | computation | Reference Data From Materials Project: {formula:Li7V(O2F)2,spaceGroup:P1,id:mp-868325} |
| RD_022999991426_000 | computation | Reference Data From Materials Project: {formula:Li2Nb(PO4)2,spaceGroup:P-3,id:mp-760377} |
| RD_023000098650_000 | computation | Reference Data From Materials Project: {formula:BaSi2(BO4)2,spaceGroup:Pnma,id:mp-555387} |
| RD_023000636980_000 | computation | Reference Data From Materials Project: {formula:Li2VFe(P2O7)2,spaceGroup:P2_1,id:mp-763861} |
| RD_023002327602_000 | computation | Reference Data From Materials Project: {formula:Rb2NaYF6,spaceGroup:Fm-3m,id:mp-13926} |
| RD_023018865560_000 | computation | Reference Data From Materials Project: {formula:Cu(PtS2)2,spaceGroup:P2/m,id:mp-28888} |
| RD_023027032914_000 | computation | Reference Data From Materials Project: {formula:CsBi2,spaceGroup:Fd-3m,id:mp-23163} |
| RD_023033575166_000 | computation | Reference Data From Materials Project: {formula:Cs5Bi(MoO4)4,spaceGroup:C2/c,id:mp-644925} |
| RD_023037934971_000 | computation | Reference Data From Materials Project: {formula:Na6PbO4,spaceGroup:I-43m,id:mp-27623} |
| RD_023039806395_000 | computation | Reference Data From Materials Project: {formula:VFe2Sn,spaceGroup:Fm-3m,id:mp-636359} |
| RD_023041890770_000 | computation | Reference Data From Materials Project: {formula:ErZn,spaceGroup:Pm-3m,id:mp-1660} |
| RD_023047426921_000 | computation | PtV in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_023062802272_000 | computation | Reference Data From Materials Project: {formula:LiPrTl2,spaceGroup:Fm-3m,id:mp-865709} |
| RD_023070225582_000 | computation | Reference Data From Materials Project: {formula:LaGaO3,spaceGroup:Pbnm,id:mp-5837} |
| RD_023071682695_000 | computation | Reference Data From Materials Project: {formula:CsInI4,spaceGroup:P2_1/c,id:mp-607987} |
| RD_023102790714_000 | computation | Reference Data From Materials Project: {formula:KMnO2,spaceGroup:P2_1/m,id:mp-566638} |
| RD_023127884720_000 | computation | BN in AFLOW crystal prototype AB_hP4_194_c_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_023137508323_000 | computation | Reference Data From Materials Project: {formula:BaMgSiO4,spaceGroup:P6_3,id:mp-560186} |
| RD_023147911471_000 | computation | Reference Data From Materials Project: {formula:DyAl4Ni,spaceGroup:Ccmm,id:mp-31180} |
| RD_023161735475_000 | computation | Reference Data From Materials Project: {formula:Ba3Bi6PbSe13,spaceGroup:P2_1/m,id:mp-669415} |
| RD_023190949485_000 | computation | Reference Data From Materials Project: {formula:ReO2F3,spaceGroup:Cmce,id:mp-555704} |
| RD_023192206990_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)4,spaceGroup:C2/c,id:mp-763660} |
| RD_023193418151_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3CoO8,spaceGroup:R-3m,id:mp-765796} |
| RD_023195921456_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4(BO3)4,spaceGroup:P1,id:mp-764932} |
| RD_023200362655_000 | computation | Reference Data From Materials Project: {formula:Mo(HO2)2,spaceGroup:P-1,id:mp-625551} |
| RD_023209512441_000 | computation | Reference Data From Materials Project: {formula:Li5V3CrO8,spaceGroup:Cc,id:mp-764013} |
| RD_023213453019_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2P2(CO7)2,spaceGroup:P-1,id:mp-770157} |
| RD_023230607269_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_023234710262_000 | computation | Reference Data From Materials Project: {formula:Pm2SnAu,spaceGroup:Fm-3m,id:mp-865467} |
| RD_023237811514_000 | computation | Reference Data From Materials Project: {formula:LiCoH8(SO6)2,spaceGroup:Pc,id:mp-780159} |
| RD_023257184730_000 | computation | Reference Data From Materials Project: {formula:Li4V2(PO4)3,spaceGroup:P-1,id:mp-777185} |
| RD_023278768015_000 | computation | Reference Data From Materials Project: {formula:La3(CrN3)2,spaceGroup:I4/mmm,id:mp-569565} |
| RD_023292553305_000 | computation | Reference Data From Materials Project: {formula:CoH22S2N5O9,spaceGroup:P2_12_12_1,id:mp-735625} |
| RD_023302019697_000 | computation | Reference Data From Materials Project: {formula:Sr(As2Rh3)2,spaceGroup:P-6m2,id:mp-16045} |
| RD_023307818250_000 | computation | Reference Data From Materials Project: {formula:NbCl5,spaceGroup:C2/m,id:mp-23307} |
| RD_023313274122_000 | computation | Reference Data From Materials Project: {formula:Ba(BSe3)2,spaceGroup:Cmce,id:mp-570823} |
| RD_023322273750_000 | computation | Reference Data From Materials Project: {formula:Ca2Si3Ag,spaceGroup:Fmmm,id:mp-29570} |
| RD_023337244804_000 | computation | Reference Data From Materials Project: {formula:Li3CrB4O9,spaceGroup:P2_1/m,id:mp-761306} |
| RD_023392357467_000 | computation | Reference Data From Materials Project: {formula:Ba2Sb3,spaceGroup:P2_1/c,id:mp-16922} |
| RD_023397658820_000 | computation | Reference Data From Materials Project: {formula:SmCrO3,spaceGroup:Pm-3m,id:mp-19257} |
| RD_023413961573_000 | computation | Reference Data From Materials Project: {formula:GaN5O14,spaceGroup:I-4,id:mp-557954} |
| RD_023424879955_000 | computation | Reference Data From Materials Project: {formula:TiCl3,spaceGroup:P3_112,id:mp-569756} |
| RD_023428332791_000 | computation | Reference Data From Materials Project: {formula:Al2CdO4,spaceGroup:Fd-3m,id:mp-36866} |
| RD_023428366588_000 | computation | Reference Data From Materials Project: {formula:V3Co3(TeO8)2,spaceGroup:P1,id:mp-775162} |
| RD_023434060487_000 | computation | Reference Data From Materials Project: {formula:Na2PH5O6,spaceGroup:Pbca,id:mp-698223} |
| RD_023435620884_000 | computation | Reference Data From Materials Project: {formula:Sm3InN,spaceGroup:Pm-3m,id:mp-19716} |
| RD_023435672407_000 | computation | Reference Data From Materials Project: {formula:MnSbPd2,spaceGroup:Fm-3m,id:mp-3499} |
| RD_023448991455_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:Pnma,id:mp-776139} |
| RD_023496016505_000 | computation | Reference Data From Materials Project: {formula:VFe3Cu2(PO4)6,spaceGroup:R3,id:mp-763527} |
| RD_023504831233_000 | computation | Reference Data From Materials Project: {formula:Li5Fe3Ni2(PO4)6,spaceGroup:P1,id:mp-776686} |
| RD_023522754355_000 | computation | Reference Data From Materials Project: {formula:Dy3Si2Cl5O6,spaceGroup:C2/m,id:mp-560593} |
| RD_023535399008_000 | computation | Reference Data From Materials Project: {formula:BeBr2,spaceGroup:Imcb,id:mp-30139} |
| RD_023541999273_000 | computation | Reference Data From Materials Project: {formula:LaInPt,spaceGroup:P-62m,id:mp-20451} |
| RD_023573936104_000 | computation | Reference Data From Materials Project: {formula:Fe,spaceGroup:P6_3/mmc,id:mp-136} |
| RD_023578990482_000 | computation | Reference Data From Materials Project: {formula:UNiSn,spaceGroup:F-43m,id:mp-21425} |
| RD_023586577585_000 | computation | Reference Data From Materials Project: {formula:ZrNi2,spaceGroup:Fd-3m,id:mp-2250} |
| RD_023591025129_000 | computation | Reference Data From Materials Project: {formula:La3RuO7,spaceGroup:P2_1/c,id:mp-554824} |
| RD_023614360914_000 | computation | Reference Data From Materials Project: {formula:Tb3Al,spaceGroup:Pm-3m,id:mp-11226} |
| RD_023617061962_000 | computation | Reference Data From Materials Project: {formula:BaCe2ZnS5,spaceGroup:I4/mcm,id:mp-16453} |
| RD_023630124574_000 | computation | Reference Data From Materials Project: {formula:KH6C2S2NO4,spaceGroup:P2_1/c,id:mp-24179} |
| RD_023632720086_000 | computation | Reference Data From Materials Project: {formula:Gd(SiRh)2,spaceGroup:I4/mmm,id:mp-21240} |
| RD_023634775020_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3GaO8,spaceGroup:C2/m,id:mp-769759} |
| RD_023642017955_000 | computation | Reference Data From Materials Project: {formula:LiP2WO8,spaceGroup:P2_1/c,id:mp-762199} |
| RD_023654988946_000 | computation | Reference Data From Materials Project: {formula:Ni3B7ClO13,spaceGroup:Pbc2_1,id:mp-567012} |
| RD_023698572644_000 | computation | Reference Data From Materials Project: {formula:Na3CoPCO7,spaceGroup:P2_1,id:mp-771558} |
| RD_023700516739_000 | computation | Reference Data From Materials Project: {formula:HgTe,spaceGroup:Fm-3m,id:mp-1811} |
| RD_023707427966_000 | computation | Reference Data From Materials Project: {formula:CaTiO3,spaceGroup:Pm-3m,id:mp-5827} |
| RD_023739201259_000 | computation | Reference Data From Materials Project: {formula:CaFeClO2,spaceGroup:C2/m,id:mp-558942} |
| RD_023755202943_000 | computation | Reference Data From Materials Project: {formula:Er(SiPd)2,spaceGroup:I4/mmm,id:mp-3218} |
| RD_023760062996_000 | computation | Reference Data From Materials Project: {formula:VO,spaceGroup:Fm-3m,id:mp-19184} |
| RD_023765450004_000 | computation | Reference Data From Materials Project: {formula:LiNi4P7O24,spaceGroup:P-1,id:mp-705375} |
| RD_023771503478_000 | computation | Reference Data From Materials Project: {formula:PH6(NO)2,spaceGroup:P2_1/c,id:mp-706622} |
| RD_023776425906_000 | computation | Reference Data From Materials Project: {formula:Li8Mn5Fe3(BO3)8,spaceGroup:P1,id:mp-774976} |
| RD_023779868998_000 | computation | Reference Data From Materials Project: {formula:Ba2CoSi2O7,spaceGroup:C2/c,id:mp-618688} |
| RD_023780847411_000 | computation | Reference Data From Materials Project: {formula:CaSi2,spaceGroup:P-3m1,id:mp-8372} |
| RD_023786830623_000 | computation | Reference Data From Materials Project: {formula:SmCuSeO,spaceGroup:P4/nmm,id:mp-9194} |
| RD_023799192874_000 | computation | Reference Data From Materials Project: {formula:LiNi(SO4)2,spaceGroup:P1,id:mp-777013} |
| RD_023806780316_000 | computation | Reference Data From Materials Project: {formula:Bi19(O9F)3,spaceGroup:P6_3,id:mp-759031} |
| RD_023823775828_000 | computation | Reference Data From Materials Project: {formula:TlCr3S5,spaceGroup:C2/m,id:mp-542443} |
| RD_023827161197_000 | computation | Reference Data From Materials Project: {formula:Er2(SO4)3,spaceGroup:Pbna,id:mp-680350} |
| RD_023873629198_000 | computation | Reference Data From Materials Project: {formula:Xe(OF)2,spaceGroup:Cmcm,id:mp-27337} |
| RD_023874545355_000 | computation | Reference Data From Materials Project: {formula:RbAlPdF6,spaceGroup:Pmnb,id:mp-18453} |
| RD_023880815518_000 | computation | Reference Data From Materials Project: {formula:HoZnRh2,spaceGroup:Fm-3m,id:mp-864624} |
| RD_023883024886_000 | computation | Reference Data From Materials Project: {formula:Co3Sn(PO4)4,spaceGroup:Pm,id:mp-775131} |
| RD_023890391016_000 | computation | Reference Data From Materials Project: {formula:LiBiP2O7,spaceGroup:P2_1/c,id:mp-759673} |
| RD_023956644693_000 | computation | Reference Data From Materials Project: {formula:MnGa2Co,spaceGroup:Fm-3m,id:mp-623453} |
| RD_023957046507_000 | computation | Reference Data From Materials Project: {formula:La3ZnNi3,spaceGroup:Cmcm,id:mp-18573} |
| RD_023962763828_000 | computation | Reference Data From Materials Project: {formula:Li9Al(NiO4)2,spaceGroup:Pnma,id:mp-770517} |
| RD_023990615714_000 | computation | Reference Data From Materials Project: {formula:Na2GeO3,spaceGroup:Ccm2_1,id:mp-5784} |
| RD_023993525315_000 | computation | Reference Data From Materials Project: {formula:Tb4CdRh,spaceGroup:F-43m,id:mp-568366} |
| RD_023996425511_000 | computation | Reference Data From Materials Project: {formula:Cs2GeCl6,spaceGroup:Fm-3m,id:mp-27882} |
| RD_024011980240_000 | computation | Reference Data From Materials Project: {formula:LiAlH4,spaceGroup:P2_1/c,id:mp-27653} |
| RD_024021894476_000 | computation | Reference Data From Materials Project: {formula:SbPt7,spaceGroup:Fm-3m,id:mp-1030} |
| RD_024030085712_000 | computation | Reference Data From Materials Project: {formula:NaTiO2,spaceGroup:Pcab,id:mp-776894} |
| RD_024063186819_000 | computation | Reference Data From Materials Project: {formula:LiCu5(PO4)2,spaceGroup:P1,id:mp-755868} |
| RD_024071417954_000 | computation | Reference Data From Materials Project: {formula:Ga2P2H9NO11,spaceGroup:P2_1/c,id:mp-705497} |
| RD_024072358518_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_024098013490_000 | computation | Reference Data From Materials Project: {formula:SmAl,spaceGroup:Pm-3m,id:mp-11221} |