An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
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| Reference Data | Data Method | Description |
|---|---|---|
| RD_680309878562_000 | computation | Reference Data From Materials Project: {formula:Co(PO3)3,spaceGroup:Pbcm,id:mp-585227} |
| RD_680313846200_000 | computation | Reference Data From Materials Project: {formula:Rb2NbCl6,spaceGroup:I4/mmm,id:mp-570558} |
| RD_680321269632_000 | computation | Reference Data From Materials Project: {formula:ScAs,spaceGroup:Pm-3m,id:mp-12982} |
| RD_680322921153_000 | computation | Reference Data From Materials Project: {formula:Na4MgC6(SN)6,spaceGroup:P-31c,id:mp-555524} |
| RD_680342245604_000 | computation | Reference Data From Materials Project: {formula:Li2MnO2F,spaceGroup:C2/c,id:mp-765081} |
| RD_680346679271_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:P3_221,id:mp-555760} |
| RD_680370194971_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3TeO8,spaceGroup:R-3m,id:mp-775308} |
| RD_680370549900_000 | computation | Reference Data From Materials Project: {formula:PmNi2Sn,spaceGroup:Fm-3m,id:mp-862952} |
| RD_680375930294_000 | computation | Reference Data From Materials Project: {formula:TmP,spaceGroup:Fm-3m,id:mp-7171} |
| RD_680397335235_000 | computation | Reference Data From Materials Project: {formula:Na4TiO4,spaceGroup:P-1,id:mp-14726} |
| RD_680400442439_000 | computation | Reference Data From Materials Project: {formula:Li3V3(FeO5)2,spaceGroup:P-1,id:mp-762685} |
| RD_680415408356_000 | computation | Reference Data From Materials Project: {formula:YNbO4,spaceGroup:C2/c,id:mp-5387} |
| RD_680421216865_000 | computation | Reference Data From Materials Project: {formula:Ba3Na7Ti3Nb7O30,spaceGroup:Pm,id:mp-676975} |
| RD_680425312546_000 | computation | InP 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_680439348207_000 | computation | Reference Data From Materials Project: {formula:Li2Mn4O9,spaceGroup:P-3c1,id:mp-770527} |
| RD_680446762298_000 | computation | Reference Data From Materials Project: {formula:NaV6O11,spaceGroup:P6_3/mmc,id:mp-510616} |
| RD_680449563181_000 | computation | Reference Data From Materials Project: {formula:Nd2Co7B3,spaceGroup:P6/mmm,id:mp-582394} |
| RD_680457520714_000 | computation | Reference Data From Materials Project: {formula:Pr4As3,spaceGroup:I-43d,id:mp-2365} |
| RD_680463302303_000 | computation | Reference Data From Materials Project: {formula:SbCl(OF3)2,spaceGroup:Pnmm,id:mp-560354} |
| RD_680472568089_000 | computation | Reference Data From Materials Project: {formula:Hg2P3Cl,spaceGroup:C2/c,id:mp-28875} |
| RD_680484876458_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_680485817657_000 | computation | Reference Data From Materials Project: {formula:PrNiO3,spaceGroup:R-3c,id:mp-19170} |
| RD_680489764105_000 | computation | Reference Data From Materials Project: {formula:SmNi2,spaceGroup:Fd-3m,id:mp-1402} |
| RD_680511267555_000 | computation | Reference Data From Materials Project: {formula:K3TaF8,spaceGroup:P6_3mc,id:mp-866663} |
| RD_680524509852_000 | computation | Reference Data From Materials Project: {formula:Mn3GeC,spaceGroup:Pm-3m,id:mp-20180} |
| RD_680535678533_000 | computation | Reference Data From Materials Project: {formula:LiV3(OF3)2,spaceGroup:P-3m1,id:mp-766156} |
| RD_680551317711_000 | computation | Reference Data From Materials Project: {formula:Ce(Al10Co)2,spaceGroup:Fd-3m,id:mp-16966} |
| RD_680563331872_000 | computation | Reference Data From Materials Project: {formula:Te2SO7,spaceGroup:P2_1nm,id:mp-4906} |
| RD_680570173481_000 | computation | Reference Data From Materials Project: {formula:HgS,spaceGroup:P3_121,id:mp-634} |
| RD_680580756796_000 | computation | Reference Data From Materials Project: {formula:BPd3,spaceGroup:Pbnm,id:mp-20517} |
| RD_680584745853_000 | computation | Reference Data From Materials Project: {formula:P2H8O9,spaceGroup:P2_1/c,id:mp-27141} |
| RD_680586211526_000 | computation | Reference Data From Materials Project: {formula:LiFePH2O5,spaceGroup:P2_1/c,id:mp-780200} |
| RD_680587069091_000 | computation | Reference Data From Materials Project: {formula:PuSe,spaceGroup:Fm-3m,id:mp-2288} |
| RD_680589324835_000 | computation | Reference Data From Materials Project: {formula:Na5VO5,spaceGroup:C2/c,id:mp-765752} |
| RD_680602423861_000 | computation | Reference Data From Materials Project: {formula:Ca10TaTi8Al(SiO5)10,spaceGroup:P1,id:mp-696633} |
| RD_680619002169_000 | computation | Reference Data From Materials Project: {formula:LiCuO2,spaceGroup:R-3m,id:mp-25372} |
| RD_680639473530_000 | computation | Reference Data From Materials Project: {formula:CuH4C2NCl3O,spaceGroup:P-1,id:mp-698396} |
| RD_680640596365_000 | computation | Reference Data From Materials Project: {formula:LiCo2Ge,spaceGroup:Fm-3m,id:mp-13914} |
| RD_680641062187_000 | computation | Reference Data From Materials Project: {formula:CeAlO3,spaceGroup:I4/mcm,id:mp-4096} |
| RD_680642695244_000 | computation | Reference Data From Materials Project: {formula:Li20B54O,spaceGroup:P1,id:mp-685320} |
| RD_680654565044_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4_2/mmc,id:mp-639480} |
| RD_680663486133_000 | computation | Reference Data From Materials Project: {formula:K2Dy4Cu4S9,spaceGroup:C2,id:mp-680676} |
| RD_680671634951_000 | computation | Reference Data From Materials Project: {formula:Y2MgCu2,spaceGroup:P4/mbm,id:mp-4901} |
| RD_680682822380_000 | computation | Elastic constants of fcc Pd at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_680689524006_000 | computation | Reference Data From Materials Project: {formula:Ta2Zn4O9,spaceGroup:P-1,id:mp-531119} |
| RD_680695107256_000 | computation | Reference Data From Materials Project: {formula:Ce6Y26O51,spaceGroup:P1,id:mp-530883} |
| RD_680703543944_000 | computation | Reference Data From Materials Project: {formula:CaLaTiMnO6,spaceGroup:Pc,id:mp-40866} |
| RD_680712227114_000 | computation | Reference Data From Materials Project: {formula:Sm3BWO9,spaceGroup:P6_3,id:mp-566537} |
| RD_680715957507_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_266120009713_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_266120009713_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_680725034159_000 | computation | Reference Data From Materials Project: {formula:Li4Al3Ge3IO12,spaceGroup:P-43n,id:mp-557456} |
| RD_680726456669_000 | computation | HW in AFLOW crystal prototype A6B_mC28_12_6i_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_680740457089_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P-31c,id:mp-755175} |
| RD_680740835273_000 | computation | Reference Data From Materials Project: {formula:K7Th6F31,spaceGroup:R3,id:mp-676801} |
| RD_680753089803_000 | computation | Reference Data From Materials Project: {formula:Eu(AlCl4)2,spaceGroup:P2/c,id:mp-30022} |
| RD_680756633776_000 | computation | Reference Data From Materials Project: {formula:Li5Ti6FeO16,spaceGroup:Pm,id:mp-775518} |
| RD_680760618608_000 | computation | Reference Data From Materials Project: {formula:InSb,spaceGroup:Pnmm,id:mp-569020} |
| RD_680796418144_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4/nmm,id:mp-558947} |
| RD_680806184316_000 | computation | Reference Data From Materials Project: {formula:K9Fe2S7,spaceGroup:P2_13,id:mp-14889} |
| RD_680809051325_000 | computation | Reference Data From Materials Project: {formula:SiP2,spaceGroup:Pmcb,id:mp-9996} |
| RD_680816407162_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P31c,id:mp-766772} |
| RD_680837453298_000 | computation | Reference Data From Materials Project: {formula:LaMnO3,spaceGroup:P2_1/c,id:mp-566602} |
| RD_680864012550_000 | computation | Reference Data From Materials Project: {formula:SeCl,spaceGroup:P2_1/c,id:mp-504825} |
| RD_680879930996_000 | computation | Reference Data From Materials Project: {formula:K3VO4,spaceGroup:I-42m,id:mp-639402} |
| RD_680889810089_000 | computation | Reference Data From Materials Project: {formula:K2ZnH4,spaceGroup:Pnma,id:mp-695998} |
| RD_680903545206_000 | computation | Reference Data From Materials Project: {formula:VPCl9,spaceGroup:Cmme,id:mp-27523} |
| RD_680914070687_000 | computation | Reference Data From Materials Project: {formula:Cr3Ni(SO4)6,spaceGroup:R3,id:mp-776858} |
| RD_680926785599_000 | computation | Reference Data From Materials Project: {formula:Ho2Sb2O7,spaceGroup:Ibmm,id:mp-755742} |
| RD_680932545215_000 | computation | Reference Data From Materials Project: {formula:CeInAu,spaceGroup:P-62m,id:mp-19718} |
| RD_680958150019_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:Pc,id:mp-765448} |
| RD_680969779320_000 | computation | Reference Data From Materials Project: {formula:Li8NbS6,spaceGroup:P6_3cm,id:mp-768347} |
| RD_680998006797_000 | computation | Reference Data From Materials Project: {formula:SrMgNiH4,spaceGroup:P2_13,id:mp-643293} |
| RD_681019519067_000 | computation | Reference Data From Materials Project: {formula:Nb2O5,spaceGroup:P-1,id:mp-766361} |
| RD_681031732295_000 | computation | Reference Data From Materials Project: {formula:GdGa2,spaceGroup:P6/mmm,id:mp-19773} |
| RD_681052644374_000 | computation | Reference Data From Materials Project: {formula:Li4V3Ni3(WO8)2,spaceGroup:Cm,id:mp-777059} |
| RD_681084291831_000 | computation | MgPb 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_681088270531_000 | computation | Reference Data From Materials Project: {formula:ZnGaNO,spaceGroup:P3m1,id:mp-558498} |
| RD_681088483414_000 | computation | Reference Data From Materials Project: {formula:Pr(CoP)2,spaceGroup:I4/mmm,id:mp-5054} |
| RD_681093017934_000 | computation | Reference Data From Materials Project: {formula:Li5Fe3(SnO5)2,spaceGroup:P-1,id:mp-769826} |
| RD_681100330577_000 | computation | Reference Data From Materials Project: {formula:Mn3PdN,spaceGroup:Pm-3m,id:mp-10198} |
| RD_681131565146_000 | computation | Reference Data From Materials Project: {formula:H2WO5,spaceGroup:P2_1/c,id:mp-626869} |
| RD_681144936600_000 | computation | OSi in AFLOW crystal prototype A2B_tI24_98_ce_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_681150173837_000 | computation | CTi in AFLOW crystal prototype A5B8_hR13_166_abd_ch (metal-carbide; C5Ti8, ICSD #20822). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_681151759295_000 | computation | Reference Data From Materials Project: {formula:Pr3CuGeS7,spaceGroup:P6_3,id:mp-556962} |
| RD_681167443168_000 | computation | Reference Data From Materials Project: {formula:ErPb3,spaceGroup:Pm-3m,id:mp-388} |
| RD_681173942765_000 | computation | Reference Data From Materials Project: {formula:TlAgTe,spaceGroup:Pmcn,id:mp-5874} |
| RD_681192856718_000 | computation | Reference Data From Materials Project: {formula:K3NaP2(O3F)2,spaceGroup:P-3m1,id:mp-7257} |
| RD_681202170517_000 | computation | Reference Data From Materials Project: {formula:TbGeIr,spaceGroup:Pmnb,id:mp-22755} |
| RD_681210543235_000 | computation | Reference Data From Materials Project: {formula:MoO3,spaceGroup:Pc,id:mp-715474} |
| RD_681220175589_000 | computation | Reference Data From Materials Project: {formula:Mn3OF8,spaceGroup:Cc,id:mp-850899} |
| RD_681223679193_000 | computation | Reference Data From Materials Project: {formula:Li4Co2OF7,spaceGroup:Cm,id:mp-853142} |
| RD_681225395623_000 | computation | Reference Data From Materials Project: {formula:LiCa9Mg(PO4)7,spaceGroup:P1,id:mp-686484} |
| RD_681227677549_000 | computation | Reference Data From Materials Project: {formula:Y2B5Pd14,spaceGroup:I4_1/amd,id:mp-4597} |
| RD_681228349598_000 | computation | Reference Data From Materials Project: {formula:Ca3(AsO4)2,spaceGroup:R3,id:mp-530449} |
| RD_681235717825_000 | computation | Reference Data From Materials Project: {formula:SrAl2,spaceGroup:Fd-3m,id:mp-1638} |
| RD_681237206066_000 | computation | Reference Data From Materials Project: {formula:Li3CrSiO5,spaceGroup:P-1,id:mp-762413} |
| RD_681244255532_000 | computation | Reference Data From Materials Project: {formula:U2CuP2(HO)24,spaceGroup:P4/nnc,id:mp-699498} |
| RD_681254631834_000 | computation | Reference Data From Materials Project: {formula:La2Ce2O7,spaceGroup:Fd-3m,id:mp-755450} |
| RD_681269464397_000 | computation | Reference Data From Materials Project: {formula:ErSi2Rh3,spaceGroup:P6/mmm,id:mp-569601} |
| RD_681292208813_000 | computation | Reference Data From Materials Project: {formula:Ce3Ga,spaceGroup:Pm-3m,id:mp-19920} |
| RD_681299389164_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Co, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-102) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_681322886782_000 | computation | Reference Data From Materials Project: {formula:Pd4S,spaceGroup:P-42_1c,id:mp-7819} |
| RD_681334868849_000 | computation | Reference Data From Materials Project: {formula:Rb3P6N11,spaceGroup:P4_132,id:mp-16107} |
| RD_681357818932_000 | computation | Reference Data From Materials Project: {formula:La2Mg3H48(NO5)12,spaceGroup:R-3,id:mp-706447} |
| RD_681359941716_000 | computation | Reference Data From Materials Project: {formula:NbI2O,spaceGroup:C2,id:mp-549720} |
| RD_681381056576_000 | computation | Reference Data From Materials Project: {formula:LaCu6,spaceGroup:P2_1/c,id:mp-30590} |
| RD_681388179509_000 | computation | Reference Data From Materials Project: {formula:ThUO4,spaceGroup:P4/mmm,id:mp-760382} |
| RD_681390624438_000 | computation | Reference Data From Materials Project: {formula:Dy3AlC,spaceGroup:Pm-3m,id:mp-29676} |
| RD_681393389875_000 | computation | Reference Data From Materials Project: {formula:LiMnVP2(HO5)2,spaceGroup:P1,id:mp-766999} |
| RD_681394070520_000 | computation | Reference Data From Materials Project: {formula:PrBiAu2,spaceGroup:Fm-3m,id:mp-862761} |
| RD_681396614336_000 | computation | Reference Data From Materials Project: {formula:SrC20,spaceGroup:Pm3,id:mp-28905} |
| RD_681404104923_000 | computation | Reference Data From Materials Project: {formula:SmCrGe3,spaceGroup:P6_3/mmc,id:mp-13009} |
| RD_681415007281_000 | computation | Reference Data From Materials Project: {formula:ThPt3,spaceGroup:P6_3/mmc,id:mp-865400} |
| RD_681415228949_000 | computation | Reference Data From Materials Project: {formula:Ba2PrSbO6,spaceGroup:R-3,id:mp-6692} |
| RD_681424438590_000 | computation | Reference Data From Materials Project: {formula:Hf2Ag,spaceGroup:I4/mmm,id:mp-13155} |
| RD_681428076361_000 | computation | Reference Data From Materials Project: {formula:MgGaRh2,spaceGroup:Fm-3m,id:mp-865125} |
| RD_681435259243_000 | computation | Reference Data From Materials Project: {formula:XeF6,spaceGroup:P2_1/c,id:mp-560366} |
| RD_681451128079_000 | computation | Reference Data From Materials Project: {formula:Li4MnV3(PO4)4,spaceGroup:Pm,id:mp-761410} |
| RD_681453163889_000 | computation | Reference Data From Materials Project: {formula:Li3Sb5(PO4)6,spaceGroup:P1,id:mp-26281} |
| RD_681476412929_000 | computation | Reference Data From Materials Project: {formula:DyP2H9O10,spaceGroup:Pbnn,id:mp-707992} |
| RD_681481738997_000 | computation | Reference Data From Materials Project: {formula:RbV3Cd3O11,spaceGroup:P2_1/c,id:mp-566868} |
| RD_681487647194_000 | computation | Reference Data From Materials Project: {formula:La23Mg4Rh7,spaceGroup:P6_3mc,id:mp-570297} |
| RD_681488359604_000 | computation | Reference Data From Materials Project: {formula:WO2,spaceGroup:Fd-3m,id:mp-540010} |
| RD_681510088142_000 | computation | Reference Data From Materials Project: {formula:SnPbO3,spaceGroup:Fd-3m,id:mp-504543} |
| RD_681515620508_000 | computation | Reference Data From Materials Project: {formula:Pa3Ge,spaceGroup:Pm-3m,id:mp-862864} |
| RD_681530907810_000 | computation | Reference Data From Materials Project: {formula:Sm5Sb3H,spaceGroup:P6_3/mcm,id:mp-24339} |
| RD_681556256311_000 | computation | Reference Data From Materials Project: {formula:Ta2Mn4O9,spaceGroup:P-3c1,id:mp-31905} |
| RD_681570675789_000 | computation | He 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_681576827429_000 | computation | CdTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_681581856463_000 | computation | Reference Data From Materials Project: {formula:Li2TiO3,spaceGroup:C2/c,id:mp-36864} |
| RD_681589798502_000 | computation | Reference Data From Materials Project: {formula:ErInO3,spaceGroup:P6_3cm,id:mp-772217} |
| RD_681615421953_000 | computation | Reference Data From Materials Project: {formula:V(FeSe2)2,spaceGroup:P1,id:mp-675747} |
| RD_681626037944_000 | computation | Reference Data From Materials Project: {formula:Ni7(PO4)6,spaceGroup:P-1,id:mp-771985} |
| RD_681637226298_000 | computation | Reference Data From Materials Project: {formula:LaAu3,spaceGroup:P6_3/mmc,id:mp-864901} |
| RD_681637252137_000 | computation | Reference Data From Materials Project: {formula:Ta2Te3,spaceGroup:C2/m,id:mp-542634} |
| RD_681645151311_000 | computation | Reference Data From Materials Project: {formula:Ba2ZnS3,spaceGroup:Pmnb,id:mp-5587} |
| RD_681697683978_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Co3O10,spaceGroup:P-1,id:mp-779845} |
| RD_681702892717_000 | computation | Reference Data From Materials Project: {formula:Li2FePO4F,spaceGroup:Pbcn,id:mp-763745} |
| RD_681727523390_000 | computation | Reference Data From Materials Project: {formula:TcOs3,spaceGroup:P6_3/mmc,id:mp-867212} |
| RD_681762493697_000 | computation | Reference Data From Materials Project: {formula:La3InN,spaceGroup:Pm-3m,id:mp-20999} |
| RD_681763610072_000 | computation | Reference Data From Materials Project: {formula:Li3FeSiCO7,spaceGroup:P2_1/m,id:mp-773211} |
| RD_681779128602_000 | computation | Reference Data From Materials Project: {formula:K2AgSbS4,spaceGroup:P2nn,id:mp-553923} |
| RD_681781818923_000 | computation | Reference Data From Materials Project: {formula:La5V3S6O7,spaceGroup:Pmn2_1,id:mp-650816} |
| RD_681801973070_000 | computation | Reference Data From Materials Project: {formula:TiInCu2,spaceGroup:Fm-3m,id:mp-22725} |
| RD_681803830388_000 | computation | Reference Data From Materials Project: {formula:Ce2O3,spaceGroup:P321,id:mp-20169} |
| RD_681807024344_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Ni3(SbO8)2,spaceGroup:Cm,id:mp-770685} |
| RD_681830439594_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_681856348580_000 | computation | MoSe in AFLOW crystal prototype A9B11_oC80_63_cfgh_cf2gh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_681860854558_000 | computation | Reference Data From Materials Project: {formula:Ba3MgIr2O9,spaceGroup:P6_3/mmc,id:mp-554909} |
| RD_681866137128_000 | computation | Reference Data From Materials Project: {formula:Ti3Sb,spaceGroup:I4/mcm,id:mp-569837} |
| RD_681867721962_000 | computation | Reference Data From Materials Project: {formula:LiFeNiO4,spaceGroup:Imma,id:mp-762795} |
| RD_681874693770_000 | computation | Reference Data From Materials Project: {formula:VPd3,spaceGroup:Pm-3m,id:mp-568711} |
| RD_681876197639_000 | computation | Reference Data From Materials Project: {formula:Mo2C,spaceGroup:P-6m2,id:mp-571589} |
| RD_681877140531_000 | computation | Reference Data From Materials Project: {formula:Lu2C3,spaceGroup:I-43d,id:mp-15319} |
| RD_681920676938_000 | computation | Reference Data From Materials Project: {formula:LiMgH6Ir,spaceGroup:P-43m,id:mp-866640} |
| RD_681929789609_000 | computation | Reference Data From Materials Project: {formula:Li7Ti5O12,spaceGroup:C2/m,id:mp-779455} |
| RD_681932431475_000 | computation | Reference Data From Materials Project: {formula:DyCo2,spaceGroup:Fd-3m,id:mp-2628} |
| RD_681933996839_000 | computation | Reference Data From Materials Project: {formula:CrHgH18N6Cl5,spaceGroup:Fd-3c,id:mp-24198} |
| RD_681970373330_000 | computation | Reference Data From Materials Project: {formula:Se2NCl3,spaceGroup:P2_1/c,id:mp-571134} |
| RD_681995379793_000 | computation | Reference Data From Materials Project: {formula:Na2Cr2O7,spaceGroup:P-1,id:mp-743627} |
| RD_682001442293_000 | computation | Reference Data From Materials Project: {formula:Tm3SnC,spaceGroup:Pm-3m,id:mp-21888} |
| RD_682015601966_000 | computation | Reference Data From Materials Project: {formula:HoCoSi,spaceGroup:Pmnb,id:mp-510688} |
| RD_682026108945_000 | computation | Reference Data From Materials Project: {formula:CaPd,spaceGroup:Pm-3m,id:mp-213} |
| RD_682061955213_000 | computation | Reference Data From Materials Project: {formula:ZrCo,spaceGroup:Pm-3m,id:mp-2283} |
| RD_682067645824_000 | computation | Reference Data From Materials Project: {formula:ScRh,spaceGroup:Pm-3m,id:mp-1780} |
| RD_682074967875_000 | computation | Reference Data From Materials Project: {formula:Tl2SnTe5,spaceGroup:I4/mcm,id:mp-28843} |
| RD_682078967061_000 | computation | Reference Data From Materials Project: {formula:NbPbS2,spaceGroup:P6_3/mmc,id:mp-19746} |
| RD_682103196350_000 | computation | Reference Data From Materials Project: {formula:KMnRu,spaceGroup:F-43m,id:mp-631254} |
| RD_682115718365_000 | computation | Reference Data From Materials Project: {formula:LiZr2Os,spaceGroup:Fm-3m,id:mp-865870} |
| RD_682129145497_000 | computation | Reference Data From Materials Project: {formula:NaTeH6O6F,spaceGroup:R3,id:mp-633158} |
| RD_682130693406_000 | computation | Reference Data From Materials Project: {formula:Al12PbO19,spaceGroup:P6_3mc,id:mp-757333} |
| RD_682147954066_000 | computation | Reference Data From Materials Project: {formula:CsAuCl3,spaceGroup:I4/mmm,id:mp-23484} |
| RD_682153044770_000 | computation | Reference Data From Materials Project: {formula:PuSb3,spaceGroup:P6_3/mmc,id:mp-863035} |
| RD_682159080808_000 | computation | Reference Data From Materials Project: {formula:Cs4SiSe4,spaceGroup:P-43n,id:mp-29834} |
| RD_682160562144_000 | computation | Reference Data From Materials Project: {formula:MgInNi2,spaceGroup:Fm-3m,id:mp-19929} |
| RD_682162493904_000 | computation | Reference Data From Materials Project: {formula:Li4Co7(OF7)2,spaceGroup:P1,id:mp-849401} |
| RD_682168110504_000 | computation | AlN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_682169747253_000 | computation | Reference Data From Materials Project: {formula:K3Hg11,spaceGroup:Immm,id:mp-11028} |
| RD_682178938117_000 | computation | Reference Data From Materials Project: {formula:Mg14Ge5O24,spaceGroup:Pmcb,id:mp-27295} |
| RD_682179814487_000 | computation | Ge in AFLOW crystal prototype A_hR8_148_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_682183476952_000 | computation | Reference Data From Materials Project: {formula:Dy5P12Ru19,spaceGroup:P-62m,id:mp-8760} |
| RD_682191252887_000 | computation | Reference Data From Materials Project: {formula:Ba3NdRu2O9,spaceGroup:P6_3/mmc,id:mp-6018} |
| RD_682201960866_000 | computation | Reference Data From Materials Project: {formula:Ba2HoRuO6,spaceGroup:Fm-3m,id:mp-6609} |
| RD_682213447416_000 | computation | Reference Data From Materials Project: {formula:B4C,spaceGroup:P1,id:mp-530074} |
| RD_682229688418_000 | computation | Reference Data From Materials Project: {formula:Li2SbP3O10,spaceGroup:P2_1/c,id:mp-759117} |
| RD_682253001597_000 | computation | Reference Data From Materials Project: {formula:Tb3Se4,spaceGroup:I-43d,id:mp-568808} |
| RD_682256900783_000 | computation | Reference Data From Materials Project: {formula:Ba3MgTa2O9,spaceGroup:P-3m1,id:mp-6325} |
| RD_682263556994_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_682263626173_000 | computation | Ca in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_682264897078_000 | computation | Reference Data From Materials Project: {formula:Al2CrO5,spaceGroup:Cmcm,id:mp-770006} |
| RD_682269359379_000 | computation | Reference Data From Materials Project: {formula:Li3VPCO7,spaceGroup:P1,id:mp-868607} |
| RD_682272847651_000 | computation | Reference Data From Materials Project: {formula:Fe2OF3,spaceGroup:Pbnm,id:mp-778705} |
| RD_682283426879_000 | computation | Reference Data From Materials Project: {formula:Ag2SeO3,spaceGroup:P2_1/c,id:mp-16913} |
| RD_682306980986_000 | computation | Reference Data From Materials Project: {formula:LiCdCoF6,spaceGroup:P-31c,id:mp-558057} |
| RD_682312457551_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_682338990542_000 | computation | Reference Data From Materials Project: {formula:RbVBr3,spaceGroup:P6_3cm,id:mp-29314} |
| RD_682341791256_000 | computation | Reference Data From Materials Project: {formula:K2UI5,spaceGroup:Pcmn,id:mp-616641} |
| RD_682348816169_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_682354487189_000 | computation | Reference Data From Materials Project: {formula:Er,spaceGroup:Im-3m,id:mp-10753} |
| RD_682374087847_000 | computation | AlN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_682386399922_000 | computation | Reference Data From Materials Project: {formula:LaNi5H7,spaceGroup:P6_3mc,id:mp-23671} |
| RD_682397387847_000 | computation | Reference Data From Materials Project: {formula:Sm2Zr2O7,spaceGroup:Pmmb,id:mp-675436} |
| RD_682407694022_000 | computation | Reference Data From Materials Project: {formula:HNO,spaceGroup:C2/c,id:mp-625377} |
| RD_682431514805_000 | computation | Reference Data From Materials Project: {formula:B3H5,spaceGroup:P2_1/c,id:mp-569405} |
| RD_682444578329_000 | computation | Reference Data From Materials Project: {formula:Ca(BC)2,spaceGroup:I4/mcm,id:mp-10289} |
| RD_682453623777_000 | computation | Reference Data From Materials Project: {formula:Bi,spaceGroup:C2/m,id:mp-23157} |
| RD_682464949488_000 | computation | Reference Data From Materials Project: {formula:K2Zn3(P2O7)2,spaceGroup:P2_12_12_1,id:mp-560668} |
| RD_682471710592_000 | computation | Reference Data From Materials Project: {formula:Cs4P2Se9,spaceGroup:C2/c,id:mp-569193} |
| RD_682494048443_000 | computation | Reference Data From Materials Project: {formula:Li2AgPd,spaceGroup:Fm-3m,id:mp-865987} |
| RD_682496467226_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-762969} |
| RD_682500191750_000 | computation | Reference Data From Materials Project: {formula:CuNi3O4,spaceGroup:Cmmm,id:mp-761415} |
| RD_682516007903_000 | computation | Reference Data From Materials Project: {formula:Ca4GdB3O10,spaceGroup:Cm,id:mp-6943} |
| RD_682527174212_000 | computation | Reference Data From Materials Project: {formula:Li4MnFe3(BO3)4,spaceGroup:P1,id:mp-778982} |
| RD_682573503944_000 | computation | Reference Data From Materials Project: {formula:Y3Ge5,spaceGroup:Fd2d,id:mp-17118} |
| RD_682576506605_000 | computation | OSi in AFLOW crystal prototype A2B_tP24_95_bcd_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_682577246039_000 | computation | Ta 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_682580012260_000 | computation | Reference Data From Materials Project: {formula:KNa2GaO3,spaceGroup:Pmnb,id:mp-17785} |
| RD_682593462767_000 | computation | Reference Data From Materials Project: {formula:Lu3Sb5O12,spaceGroup:I-43m,id:mp-768483} |
| RD_682594289327_000 | computation | Reference Data From Materials Project: {formula:Sr(InSe2)2,spaceGroup:Fddd,id:mp-21733} |
| RD_682600857443_000 | computation | Reference Data From Materials Project: {formula:V5Cr(PO4)6,spaceGroup:R3,id:mp-770858} |
| RD_682608926831_000 | computation | Reference Data From Materials Project: {formula:BaH4(BrO)2,spaceGroup:C2/c,id:mp-696806} |
| RD_682619584357_000 | computation | Reference Data From Materials Project: {formula:Al2Os,spaceGroup:I4/mmm,id:mp-7188} |
| RD_682625092847_000 | computation | Reference Data From Materials Project: {formula:MnCo2Sb,spaceGroup:Fm-3m,id:mp-5396} |
| RD_682625137816_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_682631848187_000 | computation | Reference Data From Materials Project: {formula:RbFe5O8,spaceGroup:P2_1/c,id:mp-770482} |
| RD_682645426746_000 | computation | BrNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_682660322651_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Cu3O10,spaceGroup:P-1,id:mp-849495} |
| RD_682697376376_000 | computation | Reference Data From Materials Project: {formula:Re3(SCl)7,spaceGroup:P31c,id:mp-680059} |
| RD_682720341798_000 | computation | Reference Data From Materials Project: {formula:ThSe,spaceGroup:Pm-3m,id:mp-10646} |
| RD_682726313998_000 | computation | OTi in AFLOW crystal prototype A9B5_aP28_1_18a_10a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_682760757426_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:P2_1/c,id:mp-694541} |
| RD_682783073735_000 | computation | Reference Data From Materials Project: {formula:Ni6P7O24,spaceGroup:P2_1/m,id:mp-504372} |
| RD_682801906396_000 | computation | Reference Data From Materials Project: {formula:CaGd2O4,spaceGroup:Cmcm,id:mp-754177} |
| RD_682803407330_000 | computation | Reference Data From Materials Project: {formula:EuNiGe,spaceGroup:P2_1/c,id:mp-5887} |
| RD_682807565947_000 | computation | Reference Data From Materials Project: {formula:Ho3Ge3Ru2,spaceGroup:Cmcm,id:mp-30172} |
| RD_682819152553_000 | computation | AlN 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_682840750267_000 | computation | Reference Data From Materials Project: {formula:BaCaLaBiO6,spaceGroup:F-43m,id:mp-39886} |
| RD_682855588741_000 | computation | Reference Data From Materials Project: {formula:Hg2P2H4O9,spaceGroup:P-1,id:mp-757608} |
| RD_682860802346_000 | computation | Reference Data From Materials Project: {formula:LaHg,spaceGroup:Pm-3m,id:mp-734} |
| RD_682860944448_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2H4O9,spaceGroup:Cc,id:mp-744929} |
| RD_682870890845_000 | computation | Reference Data From Materials Project: {formula:Na2Th(PO4)2,spaceGroup:P2_1/c,id:mp-582483} |
| RD_682877109317_000 | computation | NTi 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_682884028312_000 | computation | Reference Data From Materials Project: {formula:LiEr2Ir,spaceGroup:Fm-3m,id:mp-862554} |
| RD_682886586024_000 | computation | Reference Data From Materials Project: {formula:Ga2WO6,spaceGroup:P4_2/mnm,id:mp-770737} |
| RD_682917106716_000 | computation | Reference Data From Materials Project: {formula:Al2Hg5Se8,spaceGroup:P1,id:mp-685952} |
| RD_682928307076_000 | computation | Reference Data From Materials Project: {formula:YMoO4F,spaceGroup:P2_1/c,id:mp-566693} |
| RD_682932783287_000 | computation | Reference Data From Materials Project: {formula:LiV4(PO4)3,spaceGroup:Pmnn,id:mp-763538} |
| RD_682937537442_000 | computation | Reference Data From Materials Project: {formula:LiFe2OF5,spaceGroup:P1,id:mp-850961} |
| RD_682937885940_000 | computation | Reference Data From Materials Project: {formula:Rb2CuH4(C2O5)2,spaceGroup:P-1,id:mp-698313} |
| RD_682968945291_000 | computation | Reference Data From Materials Project: {formula:Sr3(AsO4)2,spaceGroup:P2_1/c,id:mp-771216} |
| RD_682982452346_000 | computation | Reference Data From Materials Project: {formula:VO2F,spaceGroup:Cc,id:mp-764277} |
| RD_682982922008_000 | computation | Reference Data From Materials Project: {formula:CoP4O11,spaceGroup:P-1,id:mp-763297} |
| RD_682990191224_000 | computation | Reference Data From Materials Project: {formula:Bi3Rh,spaceGroup:Pmnb,id:mp-581990} |
| RD_683000265478_000 | computation | Reference Data From Materials Project: {formula:CoNiH12C4(N2O3)2,spaceGroup:Pnma,id:mp-744562} |
| RD_683001390604_000 | computation | Reference Data From Materials Project: {formula:Sr2Cu(BO3)2,spaceGroup:P2_1/c,id:mp-9660} |
| RD_683009626589_000 | computation | Reference Data From Materials Project: {formula:Sb(PO3)4,spaceGroup:C2/m,id:mp-684083} |
| RD_683010342634_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_683013969758_000 | computation | Reference Data From Materials Project: {formula:Sr(NO3)2,spaceGroup:Pa3,id:mp-4157} |
| RD_683033383131_000 | computation | Reference Data From Materials Project: {formula:RbHg(NO2)3,spaceGroup:Pm3,id:mp-20781} |
| RD_683051036995_000 | computation | Reference Data From Materials Project: {formula:Li3CuF6,spaceGroup:Pn3,id:mp-760812} |
| RD_683053930988_000 | computation | Ba 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_683087150869_000 | computation | Reference Data From Materials Project: {formula:YbErPd2,spaceGroup:Fm-3m,id:mp-865753} |
| RD_683119792479_000 | computation | Reference Data From Materials Project: {formula:K3Na2SnBi3,spaceGroup:Ibca,id:mp-568329} |
| RD_683145963453_000 | computation | Reference Data From Materials Project: {formula:SrLa11Mg3Ga9O34,spaceGroup:P1,id:mp-677081} |
| RD_683154247110_000 | computation | Reference Data From Materials Project: {formula:Sr3DyRhO6,spaceGroup:R-3c,id:mp-18651} |
| RD_683173599427_000 | computation | Reference Data From Materials Project: {formula:Hf8Ni21,spaceGroup:P-1,id:mp-27165} |
| RD_683176335904_000 | computation | Reference Data From Materials Project: {formula:CeZr6(PO4)9,spaceGroup:P-3c1,id:mp-555444} |
| RD_683178644813_000 | computation | Reference Data From Materials Project: {formula:Hf3(SiCu2)2,spaceGroup:P-62m,id:mp-15987} |
| RD_683179661099_000 | computation | Reference Data From Materials Project: {formula:NpSb,spaceGroup:Fm-3m,id:mp-20969} |
| RD_683183053697_000 | computation | Reference Data From Materials Project: {formula:ThCdHg2,spaceGroup:Fm-3m,id:mp-867346} |
| RD_683187425394_000 | computation | Reference Data From Materials Project: {formula:TaAlFe2,spaceGroup:Fm-3m,id:mp-867249} |
| RD_683192911455_000 | computation | Reference Data From Materials Project: {formula:LiCo(PO3)3,spaceGroup:P2_12_12_1,id:mp-31583} |
| RD_683199064485_000 | computation | Reference Data From Materials Project: {formula:Ba4Pr7Si12BN27,spaceGroup:P-6,id:mp-695596} |
| RD_683201724743_000 | computation | Reference Data From Materials Project: {formula:Fe5O3F7,spaceGroup:Pc,id:mp-778708} |
| RD_683218094634_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cr5O16,spaceGroup:Cm,id:mp-771517} |
| RD_683218453354_000 | computation | Pb in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_683239625745_000 | computation | Reference Data From Materials Project: {formula:Rb4SnS4,spaceGroup:P-43n,id:mp-30230} |
| RD_683266603347_000 | computation | Reference Data From Materials Project: {formula:Na2FeO3,spaceGroup:Ccmm,id:mp-769799} |
| RD_683298675178_000 | computation | Reference Data From Materials Project: {formula:Mn2C7S2O7,spaceGroup:P2_12_12_1,id:mp-630859} |
| RD_683340218520_000 | computation | Reference Data From Materials Project: {formula:Na4CO4,spaceGroup:I-42m,id:mp-546551} |
| RD_683342333171_000 | computation | Reference Data From Materials Project: {formula:Mg5Ga2,spaceGroup:Imcb,id:mp-1770} |
| RD_683361902319_000 | computation | Reference Data From Materials Project: {formula:FeTc2Cl,spaceGroup:Fm-3m,id:mp-631425} |
| RD_683373025834_000 | computation | Reference Data From Materials Project: {formula:Na4Cr2As(CO4)4,spaceGroup:Fddd,id:mp-770736} |
| RD_683383888352_000 | computation | Reference Data From Materials Project: {formula:Bi6PtCl10,spaceGroup:Pbnm,id:mp-570417} |
| RD_683418841299_000 | computation | Reference Data From Materials Project: {formula:PmCaAu2,spaceGroup:Fm-3m,id:mp-862882} |
| RD_683430954689_000 | computation | Reference Data From Materials Project: {formula:NbFe(PO4)2,spaceGroup:P2_1/m,id:mp-772393} |
| RD_683444564596_000 | computation | Reference Data From Materials Project: {formula:LiZnAs,spaceGroup:F-43m,id:mp-9124} |
| RD_683460582177_000 | computation | OTi in AFLOW crystal prototype A2B_oP12_60_d_c (metal-oxide; O2Ti1, ICSD #15328). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_683471924374_000 | computation | Reference Data From Materials Project: {formula:Yb2TiO5,spaceGroup:Pnam,id:mp-759302} |
| RD_683486445349_000 | computation | Reference Data From Materials Project: {formula:Ce2Si3Rh,spaceGroup:P6/mmm,id:mp-31163} |
| RD_683511692562_000 | computation | Reference Data From Materials Project: {formula:Th7Ni3,spaceGroup:P6_3mc,id:mp-30809} |
| RD_683514752555_000 | computation | Reference Data From Materials Project: {formula:Rb3U3Ge2O13,spaceGroup:P-62c,id:mp-557381} |
| RD_683527534004_000 | computation | Reference Data From Materials Project: {formula:NdAl11O18,spaceGroup:P-1,id:mp-757092} |
| RD_683539280054_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_623596198680_000 and ClusterEnergyAndForces_4atom_Si__TE_623596198680_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_683543881485_000 | computation | Reference Data From Materials Project: {formula:Ba3Ho4O9,spaceGroup:R3,id:mp-14323} |
| RD_683569603337_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:Cc,id:mp-762963} |
| RD_683569808651_000 | computation | Reference Data From Materials Project: {formula:KCaNi2,spaceGroup:Fm-3m,id:mp-631619} |
| RD_683582886198_000 | computation | Reference Data From Materials Project: {formula:Na5CrP2(O4F)2,spaceGroup:P-3,id:mp-566722} |
| RD_683587124561_000 | computation | Reference Data From Materials Project: {formula:FeO3,spaceGroup:C2/m,id:mp-863847} |
| RD_683588823261_000 | computation | Reference Data From Materials Project: {formula:LaPbAu2,spaceGroup:Fm-3m,id:mp-862663} |
| RD_683597731104_000 | computation | Reference Data From Materials Project: {formula:Rb2LiCo(CN)6,spaceGroup:P2_1/c,id:mp-15182} |
| RD_683631743218_000 | computation | Reference Data From Materials Project: {formula:Tm2O3,spaceGroup:P-3m1,id:mp-13067} |
| RD_683632657501_000 | computation | CuPt in AFLOW crystal prototype AB_hR2_166_a_b (CuPt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_683654310519_000 | computation | Reference Data From Materials Project: {formula:Rb2Zr2O5,spaceGroup:P4/mmm,id:mp-862664} |
| RD_683659761677_000 | computation | Reference Data From Materials Project: {formula:ErSnAu,spaceGroup:P6_3mc,id:mp-13303} |
| RD_683660047788_000 | computation | Reference Data From Materials Project: {formula:Rb4Fe2O5,spaceGroup:C2/c,id:mp-640890} |
| RD_683668547872_000 | computation | Reference Data From Materials Project: {formula:Mg6Ni16Ge7,spaceGroup:Fm-3m,id:mp-21725} |
| RD_683691481099_000 | computation | Reference Data From Materials Project: {formula:DyLuO3,spaceGroup:Pnma,id:mp-756469} |
| RD_683705404761_000 | computation | Reference Data From Materials Project: {formula:Y5Mg16Cu5,spaceGroup:Cmcm,id:mp-571074} |
| RD_683722096347_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_434228708238_000 and ClusterEnergyAndForces_4atom_Si__TE_434228708238_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_683730229775_000 | computation | Reference Data From Materials Project: {formula:ZrCoBi,spaceGroup:F-43m,id:mp-31451} |
| RD_683738530888_000 | computation | Reference Data From Materials Project: {formula:K2ZnF4,spaceGroup:I4/mmm,id:mp-9583} |
| RD_683741296977_000 | computation | Reference Data From Materials Project: {formula:VSeO4,spaceGroup:P2_1/c,id:mp-541250} |
| RD_683743783368_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_683786831287_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:C2,id:mp-31928} |
| RD_683793861289_000 | computation | Reference Data From Materials Project: {formula:SrLi4N2,spaceGroup:I4_1/amd,id:mp-15845} |
| RD_683796332057_000 | computation | Reference Data From Materials Project: {formula:CsK2Bi,spaceGroup:Fm-3m,id:mp-867339} |
| RD_683803733035_000 | computation | Reference Data From Materials Project: {formula:SnPO4,spaceGroup:Pna2_1,id:mp-27018} |
| RD_683838768014_000 | computation | CaSi in AFLOW crystal prototype A2B_oP12_62_2c_c (metal-oxide; O2Zr1, ICSD #56696). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_683851135272_000 | computation | Reference Data From Materials Project: {formula:BiPt,spaceGroup:P6_3/mmc,id:mp-22923} |
| RD_683863694166_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_699904472892_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_699904472892_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_683866303183_000 | computation | Reference Data From Materials Project: {formula:Tb3Rb2AlF16,spaceGroup:P6_3/mmc,id:mp-561413} |
| RD_683901773167_000 | computation | Reference Data From Materials Project: {formula:V6PbO11,spaceGroup:P6_3mc,id:mp-619128} |
| RD_683906007356_000 | computation | Reference Data From Materials Project: {formula:Lu2GeO5,spaceGroup:Pnma,id:mp-768865} |
| RD_683907356195_000 | computation | Reference Data From Materials Project: {formula:Ba2SiSe4,spaceGroup:P2_1/m,id:mp-14447} |
| RD_683928999668_000 | computation | Reference Data From Materials Project: {formula:Ho2Sb5,spaceGroup:P2_1/m,id:mp-11140} |
| RD_683931613821_000 | computation | Reference Data From Materials Project: {formula:Pr2B5,spaceGroup:C2/c,id:mp-16713} |
| RD_683936183263_000 | computation | Reference Data From Materials Project: {formula:LiFe2P3O10,spaceGroup:P2_1/m,id:mp-31800} |
| RD_683937769920_000 | computation | Reference Data From Materials Project: {formula:H2Se,spaceGroup:Fm-3m,id:mp-24420} |
| RD_683962346100_000 | computation | Reference Data From Materials Project: {formula:Te2Au,spaceGroup:P-3m1,id:mp-1662} |
| RD_683997077267_000 | computation | Reference Data From Materials Project: {formula:LiMg2Ge,spaceGroup:Fm-3m,id:mp-30079} |
| RD_684039460807_000 | computation | Reference Data From Materials Project: {formula:Sr6Ge5N2,spaceGroup:Pmnm,id:mp-601326} |
| RD_684041124240_000 | computation | Reference Data From Materials Project: {formula:Rb2AgC3(SN)3,spaceGroup:P2_1/c,id:mp-555575} |
| RD_684047927456_000 | computation | Reference Data From Materials Project: {formula:Li3VF6,spaceGroup:Cc,id:mp-767671} |
| RD_684089984546_000 | computation | Reference Data From Materials Project: {formula:BaAgSb,spaceGroup:P6_3/mmc,id:mp-11213} |
| RD_684141401405_000 | computation | Ba 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_684154800834_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_684171051052_000 | computation | Reference Data From Materials Project: {formula:SmAl4,spaceGroup:I4/mmm,id:mp-1891} |
| RD_684188785672_000 | computation | Reference Data From Materials Project: {formula:K3(Na13In24)2,spaceGroup:Pm-3n,id:mp-684127} |
| RD_684198750455_000 | computation | Reference Data From Materials Project: {formula:K3Cu2F7,spaceGroup:I4/mmm,id:mp-20982} |
| RD_684204112383_000 | computation | Reference Data From Materials Project: {formula:EuYSi4N7,spaceGroup:P6_3mc,id:mp-22517} |
| RD_684205673881_000 | computation | Reference Data From Materials Project: {formula:Zn3Fe2(CN)12,spaceGroup:R-3c,id:mp-570107} |
| RD_684243270420_000 | computation | Reference Data From Materials Project: {formula:Li3Bi(PO4)2,spaceGroup:P2_1/c,id:mp-778460} |
| RD_684251334317_000 | computation | Reference Data From Materials Project: {formula:BaNb8O14,spaceGroup:Pbca,id:mp-653781} |
| RD_684257628577_000 | computation | Reference Data From Materials Project: {formula:AsPdS,spaceGroup:P2_13,id:mp-10848} |
| RD_684286381730_000 | computation | Reference Data From Materials Project: {formula:Ca4Cl6O,spaceGroup:P6_3mc,id:mp-23326} |
| RD_684290434282_000 | computation | Reference Data From Materials Project: {formula:Li2VF6,spaceGroup:P-3m1,id:mp-777529} |
| RD_684296833222_000 | computation | Reference Data From Materials Project: {formula:BaPdS2,spaceGroup:Ccmm,id:mp-4009} |
| RD_684297687595_000 | computation | Reference Data From Materials Project: {formula:Mn4Nb2Si5,spaceGroup:Imcb,id:mp-17893} |
| RD_684298888419_000 | computation | Reference Data From Materials Project: {formula:Ba2CaWN4,spaceGroup:Fddd,id:mp-669377} |
| RD_684301476345_000 | computation | Reference Data From Materials Project: {formula:U2Te3,spaceGroup:I-42d,id:mp-684787} |
| RD_684310029087_000 | computation | Reference Data From Materials Project: {formula:TlSbF4,spaceGroup:P2_1/c,id:mp-29286} |
| RD_684322720930_000 | computation | Reference Data From Materials Project: {formula:LiV2P4(HO8)2,spaceGroup:P1,id:mp-850888} |
| RD_684326649612_000 | computation | Reference Data From Materials Project: {formula:Fe7(AsO4)6,spaceGroup:P-1,id:mp-542660} |
| RD_684337205785_000 | computation | Reference Data From Materials Project: {formula:Li2Ti(CoO3)2,spaceGroup:Cmce,id:mp-761615} |
| RD_684349607603_000 | computation | Reference Data From Materials Project: {formula:Na6MgAl4Si13O36,spaceGroup:C2,id:mp-677551} |
| RD_684375522463_000 | computation | Reference Data From Materials Project: {formula:LiSb(PO3)4,spaceGroup:C2/c,id:mp-504353} |
| RD_684382246440_000 | computation | Reference Data From Materials Project: {formula:ZrCo2,spaceGroup:Fd-3m,id:mp-929} |
| RD_684387900061_000 | computation | Reference Data From Materials Project: {formula:Zr3Ni3Sb4,spaceGroup:I-43d,id:mp-17926} |
| RD_684422864720_000 | computation | Reference Data From Materials Project: {formula:Ca4P6O19,spaceGroup:P-1,id:mp-559537} |
| RD_684428618321_000 | computation | Reference Data From Materials Project: {formula:KN3,spaceGroup:I4/mcm,id:mp-827} |
| RD_684430411315_000 | computation | Reference Data From Materials Project: {formula:Fe5O7F3,spaceGroup:P-1,id:mp-781107} |
| RD_684434613869_000 | computation | Reference Data From Materials Project: {formula:LiScI3,spaceGroup:P-6c2,id:mp-28835} |
| RD_684465583913_000 | computation | Reference Data From Materials Project: {formula:Pr3U(ClO2)3,spaceGroup:P6_3/m,id:mp-556183} |
| RD_684470999896_000 | computation | Reference Data From Materials Project: {formula:YRhW2,spaceGroup:Fm-3m,id:mp-631465} |
| RD_684473355367_000 | computation | Reference Data From Materials Project: {formula:AcAg,spaceGroup:Pm-3m,id:mp-866199} |
| RD_684478795337_000 | computation | Reference Data From Materials Project: {formula:ZnCu,spaceGroup:Pm-3m,id:mp-987} |
| RD_684500371806_000 | computation | Reference Data From Materials Project: {formula:LiNdGe,spaceGroup:P-62m,id:mp-15821} |
| RD_684509967455_000 | computation | Reference Data From Materials Project: {formula:Hf2TcRh,spaceGroup:Fm-3m,id:mp-864916} |
| RD_684517271928_000 | computation | Reference Data From Materials Project: {formula:ZrP2(HO3)2,spaceGroup:P-3m1,id:mp-24030} |
| RD_684526974096_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_684528740840_000 | computation | Reference Data From Materials Project: {formula:Li4FeP2O9,spaceGroup:P2/c,id:mp-761534} |
| RD_684548306120_000 | computation | Reference Data From Materials Project: {formula:MnSnO3,spaceGroup:R3c,id:mp-691106} |
| RD_684593202579_000 | computation | Reference Data From Materials Project: {formula:Ca2CuO3,spaceGroup:Immm,id:mp-546226} |
| RD_684605985804_000 | computation | Reference Data From Materials Project: {formula:FeAsS,spaceGroup:P2_1/c,id:mp-561511} |
| RD_684633843852_000 | computation | Reference Data From Materials Project: {formula:Cs2MnF6,spaceGroup:Fm-3m,id:mp-557912} |
| RD_684648242379_000 | computation | Reference Data From Materials Project: {formula:Ba2Nb2TeO10,spaceGroup:Pcab,id:mp-557108} |
| RD_684652668542_000 | computation | Reference Data From Materials Project: {formula:CrNi(PO4)2,spaceGroup:P2_1/m,id:mp-775333} |
| RD_684656813531_000 | computation | Reference Data From Materials Project: {formula:PaPt3,spaceGroup:P6_3/mmc,id:mp-862858} |
| RD_684661062485_000 | computation | Reference Data From Materials Project: {formula:Cs2K2TeO5,spaceGroup:P4_2/mnm,id:mp-556400} |
| RD_684662787041_000 | computation | Reference Data From Materials Project: {formula:PHF4,spaceGroup:P2_1/c,id:mp-29514} |
| RD_684666794664_000 | computation | Reference Data From Materials Project: {formula:BiAs2Os,spaceGroup:F-43m,id:mp-631577} |
| RD_684673993680_000 | computation | Reference Data From Materials Project: {formula:YbBa2ReO6,spaceGroup:Fm-3m,id:mp-13935} |
| RD_684675337631_000 | computation | Reference Data From Materials Project: {formula:TiSnRh2,spaceGroup:Fm-3m,id:mp-865707} |
| RD_684682328106_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_863495442020_000 and ClusterEnergyAndForces_4atom_Si__TE_863495442020_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_684688204053_000 | computation | Reference Data From Materials Project: {formula:Dy2W2O9,spaceGroup:P-1,id:mp-772682} |
| RD_684689192568_000 | computation | Reference Data From Materials Project: {formula:Yb2MgS4,spaceGroup:Fd-3m,id:mp-8272} |
| RD_684694561111_000 | computation | Reference Data From Materials Project: {formula:YMgPd,spaceGroup:P-62m,id:mp-12696} |
| RD_684715611385_000 | computation | Reference Data From Materials Project: {formula:CoAs2,spaceGroup:P2_1/c,id:mp-2715} |
| RD_684723059718_000 | computation | Reference Data From Materials Project: {formula:LiSiBi3O7,spaceGroup:P6_3,id:mp-757777} |
| RD_684740419130_000 | computation | Reference Data From Materials Project: {formula:Na2SbSO4F3,spaceGroup:Ccme,id:mp-557006} |
| RD_684767947957_000 | computation | Reference Data From Materials Project: {formula:HoNiC2,spaceGroup:C2mm,id:mp-5154} |
| RD_684777444835_000 | computation | Reference Data From Materials Project: {formula:Co5Te4(BrO6)2,spaceGroup:C2/c,id:mp-698579} |
| RD_684788007944_000 | computation | Reference Data From Materials Project: {formula:FePd,spaceGroup:P4/mmm,id:mp-2831} |
| RD_684791695842_000 | computation | Reference Data From Materials Project: {formula:KGaCoC4Cl3O4,spaceGroup:P2_1/c,id:mp-627383} |
| RD_684810601113_000 | computation | Reference Data From Materials Project: {formula:BiPd2Pb,spaceGroup:Cm,id:mp-30461} |
| RD_684836570295_000 | computation | BN in AFLOW crystal prototype AB_mC16_9_2a_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_684851951983_000 | computation | Reference Data From Materials Project: {formula:MnCoSi,spaceGroup:P6_3/mmc,id:mp-10365} |
| RD_684867168285_000 | computation | Reference Data From Materials Project: {formula:LaMo2O5,spaceGroup:P6_3mc,id:mp-579163} |
| RD_684877419035_000 | computation | Reference Data From Materials Project: {formula:K29NaHg48,spaceGroup:Pm-3n,id:mp-684037} |
| RD_684884419288_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_684890082709_000 | computation | Reference Data From Materials Project: {formula:MgSb2(H4O3)6,spaceGroup:P3,id:mp-24696} |
| RD_684895472224_000 | computation | Reference Data From Materials Project: {formula:CuO,spaceGroup:P4_2/nmc,id:mp-510751} |
| RD_684897986334_000 | computation | Reference Data From Materials Project: {formula:H8C2SeS2(N2Cl)2,spaceGroup:P2_1/c,id:mp-707208} |
| RD_684907644802_000 | computation | Reference Data From Materials Project: {formula:Li2TiFeO4,spaceGroup:P2/m,id:mp-772244} |
| RD_684930257115_000 | computation | Reference Data From Materials Project: {formula:BaNb3NO7,spaceGroup:Cm,id:mp-755621} |
| RD_684938066658_000 | computation | Reference Data From Materials Project: {formula:Na2MgSi5O12,spaceGroup:P2/c,id:mp-560603} |
| RD_684939694765_000 | computation | Reference Data From Materials Project: {formula:ZrO2,spaceGroup:C2/m,id:mp-775935} |
| RD_684943600204_000 | computation | Reference Data From Materials Project: {formula:TbCs2KCl6,spaceGroup:Fm-3m,id:mp-580631} |
| RD_684950676771_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Al2F12,spaceGroup:Ia-3d,id:mp-6711} |
| RD_684963745419_000 | computation | Reference Data From Materials Project: {formula:FeNiO3,spaceGroup:R-3,id:mp-770086} |
| RD_684979560562_000 | computation | Reference Data From Materials Project: {formula:Li6V2B4SO16,spaceGroup:Fd3,id:mp-772590} |
| RD_684991248476_000 | computation | Fe in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_684994918105_000 | computation | Reference Data From Materials Project: {formula:RbNa10Al11Si13O48,spaceGroup:P1,id:mp-686588} |
| RD_685001730152_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_685031321630_000 | computation | Reference Data From Materials Project: {formula:Sr8Co8O23,spaceGroup:I4/mmm,id:mp-606379} |
| RD_685044921351_000 | computation | Reference Data From Materials Project: {formula:TlHCO2,spaceGroup:Pbn2_1,id:mp-558579} |
| RD_685051074664_000 | computation | Reference Data From Materials Project: {formula:LiFe(Si3O7)2,spaceGroup:Icma,id:mp-865154} |
| RD_685094675696_000 | computation | Reference Data From Materials Project: {formula:Li5La3Ta2O12,spaceGroup:Ia-3d,id:mp-559776} |
| RD_685111120518_000 | computation | Reference Data From Materials Project: {formula:Sr22Nb10O47,spaceGroup:P1,id:mp-677636} |
| RD_685157493819_000 | computation | Reference Data From Materials Project: {formula:LiNi(SO4)2,spaceGroup:Pc,id:mp-782632} |
| RD_685175990507_000 | computation | FePt in AFLOW crystal prototype A3B_tP4_123_ae_c (CuTi3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_685185795748_000 | computation | Reference Data From Materials Project: {formula:Sc3Hg,spaceGroup:P6_3/mmc,id:mp-861910} |
| RD_685186994580_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_420278838565_000 and ClusterEnergyAndForces_4atom_Si__TE_420278838565_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_685193069972_000 | computation | Reference Data From Materials Project: {formula:AlPd,spaceGroup:R-3,id:mp-669546} |
| RD_685201141883_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Fe3Sn3O16,spaceGroup:P1,id:mp-775705} |
| RD_685204378848_000 | computation | Reference Data From Materials Project: {formula:Li2VCrO4,spaceGroup:P2/m,id:mp-775825} |
| RD_685222691283_000 | computation | Reference Data From Materials Project: {formula:SmSi2Rh3,spaceGroup:P6/mmm,id:mp-568555} |
| RD_685270464037_000 | computation | Reference Data From Materials Project: {formula:LiNdSe2,spaceGroup:I4_1/amd,id:mp-37605} |
| RD_685271940430_000 | computation | Reference Data From Materials Project: {formula:Li2Co3TeO8,spaceGroup:R-3m,id:mp-772731} |
| RD_685274149742_000 | computation | Reference Data From Materials Project: {formula:Gd2Ni17,spaceGroup:P6_3/mmc,id:mp-580102} |
| RD_685281563403_000 | computation | Reference Data From Materials Project: {formula:AgTeO3,spaceGroup:P2_1/c,id:mp-558637} |
| RD_685291214137_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2As(CO4)4,spaceGroup:Fd2d,id:mp-779754} |
| RD_685317947231_000 | computation | Reference Data From Materials Project: {formula:Yb2(CN2)3,spaceGroup:R-3c,id:mp-568768} |
| RD_685330493752_000 | computation | Reference Data From Materials Project: {formula:BiF3,spaceGroup:Fm-3m,id:mp-23301} |
| RD_685340537841_000 | computation | Reference Data From Materials Project: {formula:Rb3Ir(NO2)6,spaceGroup:Fm-3m,id:mp-21327} |
| RD_685344895089_000 | computation | Reference Data From Materials Project: {formula:MoH18C5(NO)4,spaceGroup:P2_13,id:mp-868119} |
| RD_685367498152_000 | computation | Reference Data From Materials Project: {formula:BiSeBr,spaceGroup:Pmnb,id:mp-569707} |
| RD_685370633451_000 | computation | Reference Data From Materials Project: {formula:PdBr2,spaceGroup:C2/c,id:mp-27857} |
| RD_685373488521_000 | computation | Reference Data From Materials Project: {formula:AlVFe2,spaceGroup:Fm-3m,id:mp-5778} |
| RD_685389576792_000 | computation | Reference Data From Materials Project: {formula:Mg2Rh,spaceGroup:I4/mmm,id:mp-12693} |
| RD_685394607857_000 | computation | Reference Data From Materials Project: {formula:U2AsSe,spaceGroup:C2/m,id:mp-685138} |
| RD_685409347576_000 | computation | Reference Data From Materials Project: {formula:Li10Fe3Co3(NiO8)2,spaceGroup:P1,id:mp-774318} |
| RD_685421711180_000 | computation | Reference Data From Materials Project: {formula:PrCrO3,spaceGroup:Pm-3m,id:mp-19353} |
| RD_685427819290_000 | computation | Reference Data From Materials Project: {formula:ScSnAu,spaceGroup:F-43m,id:mp-2894} |
| RD_685449796129_000 | computation | Reference Data From Materials Project: {formula:KAu5,spaceGroup:P6/mmm,id:mp-1298} |
| RD_685463504008_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_685506438988_000 | computation | Reference Data From Materials Project: {formula:Ge3Sb2O9,spaceGroup:P6_3/m,id:mp-17708} |
| RD_685510010938_000 | computation | Reference Data From Materials Project: {formula:NdBRh3,spaceGroup:Pm-3m,id:mp-3591} |
| RD_685514881254_000 | computation | Reference Data From Materials Project: {formula:NaCaSiHO4,spaceGroup:P2_1,id:mp-634418} |
| RD_685515869590_000 | computation | Reference Data From Materials Project: {formula:NbV3O8,spaceGroup:Cm,id:mp-776485} |
| RD_685538575179_000 | computation | Reference Data From Materials Project: {formula:Bi2Pt,spaceGroup:Pbca,id:mp-568531} |
| RD_685538664705_000 | computation | Reference Data From Materials Project: {formula:Rb2PH3SeO8,spaceGroup:P-1,id:mp-686677} |
| RD_685544128251_000 | computation | Reference Data From Materials Project: {formula:ReF7,spaceGroup:P-1,id:mp-643265} |
| RD_685547177757_000 | computation | Reference Data From Materials Project: {formula:Ba2Li(BO2)5,spaceGroup:P2_1/m,id:mp-6075} |
| RD_685550767065_000 | computation | Reference Data From Materials Project: {formula:Hg3As2F12,spaceGroup:P2_1/c,id:mp-27292} |
| RD_685566086165_000 | computation | Reference Data From Materials Project: {formula:ZrAlCo2,spaceGroup:Fm-3m,id:mp-3909} |
| RD_685566259045_000 | computation | Reference Data From Materials Project: {formula:CaCuSb,spaceGroup:P6_3/mmc,id:mp-5910} |
| RD_685570971252_000 | computation | Reference Data From Materials Project: {formula:Sr2MgH6,spaceGroup:P-3m1,id:mp-644225} |
| RD_685582040851_000 | computation | Reference Data From Materials Project: {formula:Fe4As2O11,spaceGroup:P-1,id:mp-31803} |
| RD_685593400055_000 | computation | Reference Data From Materials Project: {formula:PaO2,spaceGroup:Fm-3m,id:mp-2364} |
| RD_685603153560_000 | computation | Reference Data From Materials Project: {formula:CuP4Se4I,spaceGroup:Cmce,id:mp-571015} |
| RD_685620959881_000 | computation | Reference Data From Materials Project: {formula:H8C2(N2O)3,spaceGroup:P2_1/c,id:mp-734124} |
| RD_685621617410_000 | computation | Reference Data From Materials Project: {formula:K2SnBr6,spaceGroup:P4/mnc,id:mp-707190} |
| RD_685622475894_000 | computation | Reference Data From Materials Project: {formula:Cr3(CuO6)2,spaceGroup:P2_1/c,id:mp-764630} |
| RD_685623233360_000 | computation | Reference Data From Materials Project: {formula:YCdAu2,spaceGroup:Fm-3m,id:mp-865522} |
| RD_685631713534_000 | computation | Reference Data From Materials Project: {formula:Ca3VN3,spaceGroup:Ccmm,id:mp-9029} |
| RD_685649819591_000 | computation | Reference Data From Materials Project: {formula:LiV3OF11,spaceGroup:P1,id:mp-764267} |
| RD_685654958784_000 | computation | Reference Data From Materials Project: {formula:CoH12(ClO3)2,spaceGroup:C2/m,id:mp-743756} |
| RD_685665486708_000 | computation | Reference Data From Materials Project: {formula:H12AuC4N,spaceGroup:P4/nmm,id:mp-697715} |
| RD_685665872826_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_685673894113_000 | computation | Reference Data From Materials Project: {formula:NaAsS2,spaceGroup:P2_1/c,id:mp-5942} |
| RD_685677541709_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(P2O7)2,spaceGroup:P2_1,id:mp-762715} |
| RD_685678517163_000 | computation | Reference Data From Materials Project: {formula:KV3O8,spaceGroup:P2_1/m,id:mp-19172} |
| RD_685690010566_000 | computation | Reference Data From Materials Project: {formula:SbPO5,spaceGroup:C2/c,id:mp-9750} |
| RD_685694136017_000 | computation | Reference Data From Materials Project: {formula:UB2Ir3,spaceGroup:P6/mmm,id:mp-10116} |
| RD_685717370776_000 | computation | Reference Data From Materials Project: {formula:K3Np(MoO5)2,spaceGroup:P-1,id:mp-616718} |
| RD_685750206564_000 | computation | Reference Data From Materials Project: {formula:Na5Ce3Ti6Nb2O24,spaceGroup:Pm,id:mp-691045} |
| RD_685767312920_000 | computation | Reference Data From Materials Project: {formula:BaRe2(H2O3)4,spaceGroup:P2_1/c,id:mp-740752} |
| RD_685772808409_000 | computation | OSi in AFLOW crystal prototype A2B_hP18_179_ab_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_685792163678_000 | experiment | Experimental data collected from reference material at the University of Minnesota. on Fe boundary |
| RD_685824232169_000 | computation | Reference Data From Materials Project: {formula:Mn4O7F,spaceGroup:Cc,id:mp-773744} |
| RD_685838347142_000 | computation | Reference Data From Materials Project: {formula:Ti(FeO2)4,spaceGroup:C2/m,id:mp-35482} |
| RD_685849935576_000 | computation | Reference Data From Materials Project: {formula:LuI3,spaceGroup:P6_3/mmc,id:mp-865521} |
| RD_685856730988_000 | computation | Reference Data From Materials Project: {formula:Ce7O12,spaceGroup:R-3,id:mp-2629} |
| RD_685863066666_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_685884675795_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_148024400299_000 and ClusterEnergyAndForces_3atom_Si__TE_148024400299_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_685921860632_000 | computation | Reference Data From Materials Project: {formula:Co(Bi5O8)5,spaceGroup:C2,id:mp-706332} |
| RD_685931942700_000 | computation | OTi in AFLOW crystal prototype A2B_oP24_61_2c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_685948064682_000 | computation | Reference Data From Materials Project: {formula:LiCo2OF5,spaceGroup:Pc,id:mp-849456} |
| RD_685974843897_000 | computation | Reference Data From Materials Project: {formula:V4CoNiO12,spaceGroup:C2,id:mp-775042} |
| RD_685979637810_000 | computation | Reference Data From Materials Project: {formula:Nb4AlC3,spaceGroup:P6_3/mmc,id:mp-3103} |
| RD_685994132100_000 | computation | Reference Data From Materials Project: {formula:Ti5Re24,spaceGroup:I-43m,id:mp-518} |
| RD_685998662849_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3CoO8,spaceGroup:P4_32_12,id:mp-762142} |
| RD_686016228887_000 | computation | Reference Data From Materials Project: {formula:Na2V6O13,spaceGroup:C2/m,id:mp-764240} |
| RD_686017825960_000 | computation | Reference Data From Materials Project: {formula:TlW2(Cl3O)2,spaceGroup:C2/m,id:mp-866385} |
| RD_686027310146_000 | computation | Reference Data From Materials Project: {formula:Yb(Fe2Ge)2,spaceGroup:P4_2/mnm,id:mp-613612} |
| RD_686039094610_000 | computation | Reference Data From Materials Project: {formula:Cs2Mo15S19,spaceGroup:R-3c,id:mp-554708} |
| RD_686043837665_000 | computation | Reference Data From Materials Project: {formula:As2HPbF13,spaceGroup:Pbcn,id:mp-758957} |
| RD_686057241484_000 | computation | Reference Data From Materials Project: {formula:Ba2Ca3Tl2(CuO3)4,spaceGroup:I4/mmm,id:mp-556733} |
| RD_686085301730_000 | computation | Reference Data From Materials Project: {formula:Li4V3Ni3(TeO8)2,spaceGroup:P1,id:mp-763968} |
| RD_686089421813_000 | computation | PdTi in AFLOW crystal prototype A3B2_oC20_63_cg_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_686090169060_000 | computation | Reference Data From Materials Project: {formula:TbGa2Co3,spaceGroup:P6/mmm,id:mp-568687} |
| RD_686107844752_000 | computation | Reference Data From Materials Project: {formula:Ba2MnMoO6,spaceGroup:Fm-3m,id:mp-25013} |
| RD_686114549475_000 | computation | Reference Data From Materials Project: {formula:CeAsO4,spaceGroup:P2_1/c,id:mp-10772} |
| RD_686125349387_000 | computation | Reference Data From Materials Project: {formula:MnInBr3,spaceGroup:Pmnb,id:mp-28912} |
| RD_686140616464_000 | computation | Reference Data From Materials Project: {formula:Sc3Zn17,spaceGroup:Im3,id:mp-569900} |
| RD_686160709873_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(P2O7)2,spaceGroup:P1,id:mp-781008} |
| RD_686177142319_000 | computation | Reference Data From Materials Project: {formula:Rb3Y2(BO3)3,spaceGroup:Pna2_1,id:mp-556206} |
| RD_686183732204_000 | computation | Reference Data From Materials Project: {formula:YbMn4(CuO4)3,spaceGroup:Im3,id:mp-640827} |
| RD_686204082281_000 | computation | Reference Data From Materials Project: {formula:Li2BeH4,spaceGroup:P1,id:mp-30535} |
| RD_686214701415_000 | computation | Reference Data From Materials Project: {formula:SmBiRh,spaceGroup:Pmnb,id:mp-570890} |
| RD_686222978132_000 | computation | Reference Data From Materials Project: {formula:V3Sn,spaceGroup:Pm-3n,id:mp-21342} |
| RD_686230733378_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_893205528562_000 and ClusterEnergyAndForces_5atom_Si__TE_893205528562_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_686233807009_000 | computation | Reference Data From Materials Project: {formula:DyAgSn,spaceGroup:P6_3mc,id:mp-21198} |
| RD_686240121465_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4F,spaceGroup:P-1,id:mp-25552} |
| RD_686254454405_000 | computation | Reference Data From Materials Project: {formula:K2LiBO3,spaceGroup:C2,id:mp-557632} |
| RD_686260281089_000 | computation | Reference Data From Materials Project: {formula:Ca4Al11Si13(AgO16)3,spaceGroup:P1,id:mp-686702} |
| RD_686271092158_000 | computation | Reference Data From Materials Project: {formula:YHf2Pb,spaceGroup:Fm-3m,id:mp-636698} |
| RD_686285055223_000 | computation | Reference Data From Materials Project: {formula:LiFe6O7F5,spaceGroup:P1,id:mp-781706} |
| RD_686324730123_000 | computation | Reference Data From Materials Project: {formula:Si(Ag4S3)2,spaceGroup:Pc2_1n,id:mp-7614} |
| RD_686335790310_000 | computation | Reference Data From Materials Project: {formula:Sr3ZnRhO6,spaceGroup:R-3c,id:mp-18330} |
| RD_686348327490_000 | computation | Reference Data From Materials Project: {formula:Fe(SbO2)2,spaceGroup:P4_2/mbc,id:mp-510588} |
| RD_686352341283_000 | computation | Reference Data From Materials Project: {formula:Hg2ClO,spaceGroup:C2/c,id:mp-23395} |
| RD_686356233305_000 | computation | Reference Data From Materials Project: {formula:Li3AuS2,spaceGroup:Icma,id:mp-15999} |
| RD_686383236425_000 | computation | Reference Data From Materials Project: {formula:KHoRuH8C6(N3O2)2,spaceGroup:Cmcm,id:mp-24765} |
| RD_686401067336_000 | computation | Reference Data From Materials Project: {formula:LiHfRh2,spaceGroup:Fm-3m,id:mp-867148} |
| RD_686420711360_000 | computation | Reference Data From Materials Project: {formula:Cs2Cr4Cu(HO4)4,spaceGroup:P-1,id:mp-603285} |
| RD_686421801070_000 | computation | Reference Data From Materials Project: {formula:Li4Fe5CoO12,spaceGroup:C2,id:mp-769792} |
| RD_686462933393_000 | computation | Reference Data From Materials Project: {formula:NdCl3,spaceGroup:P6_3/m,id:mp-23183} |
| RD_686482941068_000 | computation | Reference Data From Materials Project: {formula:Ag2Se,spaceGroup:P2_122,id:mp-568889} |
| RD_686490792376_000 | computation | Reference Data From Materials Project: {formula:AgCO2,spaceGroup:P2_1/c,id:mp-636943} |
| RD_686514605774_000 | computation | Reference Data From Materials Project: {formula:Nb3Cr3C,spaceGroup:Fd-3m,id:mp-17768} |
| RD_686519646091_000 | computation | Reference Data From Materials Project: {formula:K4Sn9,spaceGroup:P2_1/c,id:mp-570900} |
| RD_686547061975_000 | computation | Reference Data From Materials Project: {formula:Cu4As2O9,spaceGroup:Pmnb,id:mp-21770} |
| RD_686548520034_000 | computation | Reference Data From Materials Project: {formula:Li2V2(SO4)3,spaceGroup:C2/c,id:mp-566770} |
| RD_686551272388_000 | computation | Reference Data From Materials Project: {formula:Sr7SmFe4(MoO6)4,spaceGroup:P1,id:mp-694963} |
| RD_686558356879_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Fd-3m,id:mp-12350} |
| RD_686597167132_000 | computation | AlMn in AFLOW crystal prototype A11B4_aP15_2_a5i_2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_686607274317_000 | computation | Reference Data From Materials Project: {formula:CrI2,spaceGroup:C2/m,id:mp-27215} |
| RD_686611828101_000 | computation | Reference Data From Materials Project: {formula:Ta7InO19,spaceGroup:P-6c2,id:mp-772869} |
| RD_686636160718_000 | computation | Reference Data From Materials Project: {formula:HfSbRu,spaceGroup:F-43m,id:mp-31456} |
| RD_686646535871_000 | computation | Reference Data From Materials Project: {formula:Tb2Se3,spaceGroup:I-42d,id:mp-685003} |
| RD_686661766464_000 | computation | Reference Data From Materials Project: {formula:Li8Mn5Fe3(BO3)8,spaceGroup:P1,id:mp-779765} |
| RD_686663214346_000 | computation | Reference Data From Materials Project: {formula:Nb2Zn3O8,spaceGroup:C2/c,id:mp-18575} |
| RD_686668820738_000 | computation | Reference Data From Materials Project: {formula:Na3Li5Mn5O9,spaceGroup:P1,id:mp-775572} |
| RD_686672187743_000 | computation | Reference Data From Materials Project: {formula:Ca3Al2(SiO4)3,spaceGroup:Ia-3d,id:mp-6008} |
| RD_686679284527_000 | computation | Reference Data From Materials Project: {formula:Ti2MnFe,spaceGroup:Fm-3m,id:mp-861983} |
| RD_686682807543_000 | computation | Reference Data From Materials Project: {formula:TeWNCl4F5,spaceGroup:P-1,id:mp-565402} |
| RD_686690209210_000 | computation | Reference Data From Materials Project: {formula:Sr(H8O5)2,spaceGroup:P-1,id:mp-626197} |
| RD_686694915181_000 | computation | Reference Data From Materials Project: {formula:LiNbFeO4,spaceGroup:Imma,id:mp-774125} |
| RD_686700894889_000 | computation | Reference Data From Materials Project: {formula:CuBr,spaceGroup:F-43m,id:mp-22913} |
| RD_686705660184_000 | computation | Reference Data From Materials Project: {formula:Sr3In,spaceGroup:Fm-3m,id:mp-31349} |
| RD_686714860329_000 | computation | Reference Data From Materials Project: {formula:Cr(B3H8)2,spaceGroup:P-1,id:mp-567148} |
| RD_686727349834_000 | computation | Reference Data From Materials Project: {formula:Na12B26O45,spaceGroup:Ic2a,id:mp-657344} |
| RD_686748287538_000 | computation | Reference Data From Materials Project: {formula:U3O5,spaceGroup:P3m1,id:mp-752998} |
| RD_686767324730_000 | computation | Reference Data From Materials Project: {formula:TiCoSb,spaceGroup:F-43m,id:mp-5967} |
| RD_686769997619_000 | computation | Reference Data From Materials Project: {formula:Te2Pd3,spaceGroup:Cmcm,id:mp-613} |
| RD_686771276650_000 | computation | Reference Data From Materials Project: {formula:Ce2SeF4,spaceGroup:R-3m,id:mp-27617} |
| RD_686776663313_000 | computation | Reference Data From Materials Project: {formula:Li3Mo(PO4)2,spaceGroup:P2_1/c,id:mp-32048} |
| RD_686785512710_000 | computation | Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:Ccmm,id:mp-763017} |
| RD_686811530092_000 | computation | Reference Data From Materials Project: {formula:Na2Sr(PO3)4,spaceGroup:P4/nbm,id:mp-540951} |
| RD_686812983259_000 | computation | Reference Data From Materials Project: {formula:Eu2MgH6,spaceGroup:P-3m1,id:mp-644292} |
| RD_686834619165_000 | computation | Reference Data From Materials Project: {formula:Li2AlPd,spaceGroup:F-43m,id:mp-30816} |
| RD_686844649227_000 | computation | Reference Data From Materials Project: {formula:CdCN2,spaceGroup:R-3m,id:mp-10969} |
| RD_686846839972_000 | computation | Reference Data From Materials Project: {formula:As2O3,spaceGroup:Fd-3m,id:mp-2184} |
| RD_686854025796_000 | computation | BZr in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_686854937623_000 | computation | Reference Data From Materials Project: {formula:KBrO3,spaceGroup:R3m,id:mp-22958} |
| RD_686908535644_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3SbO8,spaceGroup:P4_332,id:mp-775726} |
| RD_686924596756_000 | computation | Reference Data From Materials Project: {formula:Ho2ZnRu,spaceGroup:Fm-3m,id:mp-867320} |
| RD_686931711376_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe2Sn3O16,spaceGroup:P1,id:mp-777053} |
| RD_686956319811_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_236257813049_000 and ClusterEnergyAndForces_5atom_Si__TE_236257813049_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_686966670444_000 | computation | Reference Data From Materials Project: {formula:FeMoO4,spaceGroup:C2/m,id:mp-566988} |
| RD_686974054833_000 | computation | Reference Data From Materials Project: {formula:PrH20S4N5O16,spaceGroup:C2/c,id:mp-707900} |
| RD_686992033833_000 | computation | Reference Data From Materials Project: {formula:ReAsC5SNO5F7,spaceGroup:P2_12_12_1,id:mp-565400} |
| RD_687010168013_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2(PO4)3,spaceGroup:P-1,id:mp-773944} |
| RD_687015891160_000 | computation | Reference Data From Materials Project: {formula:Rb4Au6S5,spaceGroup:P-62c,id:mp-29090} |
| RD_687041920565_000 | computation | Reference Data From Materials Project: {formula:Cu2W2O7,spaceGroup:P-1,id:mp-772354} |
| RD_687067725254_000 | computation | Rb 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_687070071301_000 | computation | Reference Data From Materials Project: {formula:LuSeClO3,spaceGroup:Pmnb,id:mp-23096} |
| RD_687083006522_000 | computation | Reference Data From Materials Project: {formula:FeHO2,spaceGroup:P3m1,id:mp-774147} |
| RD_687093268827_000 | computation | Reference Data From Materials Project: {formula:BaCl2,spaceGroup:Fm-3m,id:mp-568662} |
| RD_687097626310_000 | computation | Reference Data From Materials Project: {formula:NaCa2V3(CoO6)2,spaceGroup:I4_1/acd,id:mp-743703} |
| RD_687099482893_000 | computation | Reference Data From Materials Project: {formula:Rb4PbO4,spaceGroup:P2_1/c,id:mp-771328} |
| RD_687100838951_000 | computation | Reference Data From Materials Project: {formula:Ti17(NO4)6,spaceGroup:P-1,id:mp-778984} |
| RD_687182374842_000 | computation | Reference Data From Materials Project: {formula:Nd(Cu2P)2,spaceGroup:Pmnn,id:mp-21763} |
| RD_687221969703_000 | computation | Reference Data From Materials Project: {formula:Er2Ge5,spaceGroup:Pmmn,id:mp-29777} |
| RD_687253320748_000 | computation | Reference Data From Materials Project: {formula:K3Bi,spaceGroup:Fm-3m,id:mp-568516} |
| RD_687269690769_000 | computation | Reference Data From Materials Project: {formula:V3Co5O16,spaceGroup:Cm,id:mp-868255} |
| RD_687279399067_000 | computation | Reference Data From Materials Project: {formula:Sr4Ta2O9,spaceGroup:Pcan,id:mp-769283} |
| RD_687285560253_000 | computation | Reference Data From Materials Project: {formula:Mg(AlC)2,spaceGroup:P-3m1,id:mp-9514} |
| RD_687286702281_000 | computation | Reference Data From Materials Project: {formula:YbRu,spaceGroup:Pm-3m,id:mp-567116} |
| RD_687293394018_000 | computation | Reference Data From Materials Project: {formula:Ba,spaceGroup:Im-3m,id:mp-122} |
| RD_687294180827_000 | computation | Reference Data From Materials Project: {formula:Ca2MnWO6,spaceGroup:P2_1/c,id:mp-19108} |
| RD_687300065555_000 | computation | Reference Data From Materials Project: {formula:YbBaCo4O7,spaceGroup:P31c,id:mp-25738} |
| RD_687303145587_000 | computation | Reference Data From Materials Project: {formula:EuCu2SnS4,spaceGroup:Cc2m,id:mp-555984} |
| RD_687309913914_000 | computation | Reference Data From Materials Project: {formula:Sr(GeAu)2,spaceGroup:I4/mmm,id:mp-13918} |
| RD_687327244502_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_687342049873_000 | computation | Reference Data From Materials Project: {formula:La2Ti2O7,spaceGroup:Fd-3m,id:mp-4423} |
| RD_687344468303_000 | computation | Reference Data From Materials Project: {formula:RbGd2CuSe4,spaceGroup:Cmcm,id:mp-574448} |
| RD_687349673683_000 | computation | Reference Data From Materials Project: {formula:LuCuPbSe3,spaceGroup:Cmc2_1,id:mp-865492} |
| RD_687356031611_000 | computation | Reference Data From Materials Project: {formula:Cd2SnO4,spaceGroup:Imma,id:mp-675857} |
| RD_687358214783_000 | computation | Reference Data From Materials Project: {formula:BiOF,spaceGroup:F2dd,id:mp-761108} |
| RD_687390449748_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:C2/c,id:mp-777219} |
| RD_687406950616_000 | computation | Reference Data From Materials Project: {formula:Eu(Al2Fe)4,spaceGroup:I4/mmm,id:mp-569200} |
| RD_687438408560_000 | computation | Reference Data From Materials Project: {formula:Ta3Sb,spaceGroup:Pm-3n,id:mp-541} |
| RD_687481151916_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Pbca,id:mp-762154} |
| RD_687491699417_000 | computation | Reference Data From Materials Project: {formula:Ti3PbO7,spaceGroup:P2_1/m,id:mp-504427} |
| RD_687492912397_000 | computation | Reference Data From Materials Project: {formula:Ca3Zn2(CuP2)2,spaceGroup:P-3m1,id:mp-569617} |
| RD_687494098694_000 | computation | Reference Data From Materials Project: {formula:HfGePd,spaceGroup:P2_1/m,id:mp-17746} |
| RD_687497030143_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:Cc,id:mp-765142} |
| RD_687506854698_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:C2,id:mp-31785} |
| RD_687522254975_000 | computation | Reference Data From Materials Project: {formula:LiAgF2,spaceGroup:P2_12_12_1,id:mp-759658} |
| RD_687522275543_000 | computation | Reference Data From Materials Project: {formula:Yb2SmS4,spaceGroup:I-42d,id:mp-675912} |
| RD_687524429000_000 | computation | Reference Data From Materials Project: {formula:Sb4PtC4(O2F11)2,spaceGroup:P2_1/c,id:mp-559420} |
| RD_687530475362_000 | computation | Reference Data From Materials Project: {formula:HS2IO8,spaceGroup:P2_1/c,id:mp-765597} |
| RD_687549631120_000 | computation | Reference Data From Materials Project: {formula:NaLi2Sb,spaceGroup:Fm-3m,id:mp-5077} |
| RD_687551061218_000 | computation | Reference Data From Materials Project: {formula:DyMgTl2,spaceGroup:Fm-3m,id:mp-866007} |
| RD_687564771733_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P6_3,id:mp-762807} |
| RD_687569833425_000 | computation | AlMg in AFLOW crystal prototype A14B13_cI54_229_ef_ah. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 0} |
| RD_687573218090_000 | computation | Reference Data From Materials Project: {formula:Eu(Sb3Ru)4,spaceGroup:Im3,id:mp-20855} |
| RD_687573685102_000 | computation | CsI in AFLOW crystal prototype AB_tI4_139_a_b (metal-nitride; Mn1N1, ICSD #106932). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_687598369751_000 | computation | Reference Data From Materials Project: {formula:Ba5Os3ClO15,spaceGroup:P6_3cm,id:mp-554501} |
| RD_687624201305_000 | computation | Reference Data From Materials Project: {formula:ScSb,spaceGroup:Fm-3m,id:mp-549} |
| RD_687649100521_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_687677772595_000 | computation | Reference Data From Materials Project: {formula:Tm11(Ni10C)6,spaceGroup:Im-3m,id:mp-14326} |
| RD_687683628831_000 | computation | Reference Data From Materials Project: {formula:NaTi6O12,spaceGroup:P2_1nm,id:mp-760359} |
| RD_687702022668_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:P6_3/mmc,id:mp-7991} |
| RD_687703617659_000 | computation | Reference Data From Materials Project: {formula:Gd(CrSi)2,spaceGroup:I4/mmm,id:mp-610787} |
| RD_687707060503_000 | computation | Reference Data From Materials Project: {formula:Ge3Ru2,spaceGroup:P-4c2,id:mp-706531} |
| RD_687730074997_000 | computation | Reference Data From Materials Project: {formula:Mo2As3,spaceGroup:C2/m,id:mp-542454} |
| RD_687751648863_000 | computation | Reference Data From Materials Project: {formula:Na10(WO3)13,spaceGroup:P-1,id:mp-767914} |
| RD_687762779384_000 | computation | Reference Data From Materials Project: {formula:BaSn3Pd,spaceGroup:I4mm,id:mp-11269} |
| RD_687773310053_000 | computation | Reference Data From Materials Project: {formula:Li6V3P6WO24,spaceGroup:P1,id:mp-762664} |
| RD_687786330505_000 | computation | Reference Data From Materials Project: {formula:ZrNCl,spaceGroup:R-3m,id:mp-542791} |
| RD_687798306617_000 | computation | Reference Data From Materials Project: {formula:Eu2(WO4)3,spaceGroup:C2/c,id:mp-540684} |
| RD_687799911547_000 | computation | Reference Data From Materials Project: {formula:NaLiMo(H2O3)2,spaceGroup:Pbca,id:mp-540983} |
| RD_687807907624_000 | computation | Reference Data From Materials Project: {formula:Li6V2B4SO16,spaceGroup:Fd3,id:mp-772590} |
| RD_687808291021_000 | computation | Reference Data From Materials Project: {formula:Bi(PO3)4,spaceGroup:C2/m,id:mp-25960} |
| RD_687820392149_000 | computation | Reference Data From Materials Project: {formula:HfBe2Bi,spaceGroup:F-43m,id:mp-631510} |
| RD_687831197862_000 | computation | Reference Data From Materials Project: {formula:TiCu,spaceGroup:Pm-3m,id:mp-11364} |
| RD_687833328507_000 | computation | Ag 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_687846448535_000 | computation | Reference Data From Materials Project: {formula:SiO4,spaceGroup:P1,id:mp-685105} |
| RD_687853995008_000 | computation | Reference Data From Materials Project: {formula:BaB2F8,spaceGroup:P2_1/c,id:mp-662570} |
| RD_687916433452_000 | computation | Reference Data From Materials Project: {formula:TlSbTe2,spaceGroup:C2/m,id:mp-634989} |
| RD_687944042302_000 | computation | Reference Data From Materials Project: {formula:Na2V3O7,spaceGroup:P31c,id:mp-555416} |
| RD_687953150495_000 | computation | Reference Data From Materials Project: {formula:Cd(AuF4)2,spaceGroup:P4/mcc,id:mp-29169} |
| RD_687978954360_000 | computation | Reference Data From Materials Project: {formula:Na7Mn16O32,spaceGroup:P1,id:mp-766607} |
| RD_688009939280_000 | computation | CdSe 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_688024872554_000 | computation | Reference Data From Materials Project: {formula:Li2Mo(PO4)2,spaceGroup:P2_1,id:mp-540296} |
| RD_688027394756_000 | computation | Reference Data From Materials Project: {formula:XeIF7,spaceGroup:I4/m,id:mp-27782} |
| RD_688063576812_000 | computation | Reference Data From Materials Project: {formula:KAg2AsO4,spaceGroup:I-42m,id:mp-12015} |
| RD_688077939295_000 | computation | SZn in AFLOW crystal prototype AB_hP28_156_6a5b3c_6a5b3c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_688093744903_000 | computation | Reference Data From Materials Project: {formula:RbHg(NO2)3,spaceGroup:Pm3,id:mp-20781} |
| RD_688101435100_000 | computation | NU 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_688105902341_000 | computation | Reference Data From Materials Project: {formula:Fe6O7F5,spaceGroup:P1,id:mp-778641} |
| RD_688108850616_000 | computation | Reference Data From Materials Project: {formula:Pr6Fe13Si,spaceGroup:I4/mcm,id:mp-9537} |
| RD_688135903323_000 | computation | Reference Data From Materials Project: {formula:LiMnPCO7,spaceGroup:P2_1/c,id:mp-770078} |
| RD_688147828942_000 | computation | Reference Data From Materials Project: {formula:KHgC2IN2,spaceGroup:Cmcm,id:mp-568604} |
| RD_688169946194_000 | computation | Reference Data From Materials Project: {formula:Mg2PbW,spaceGroup:F-43m,id:mp-631637} |
| RD_688190111456_000 | computation | Reference Data From Materials Project: {formula:ThRu3C,spaceGroup:Pm-3m,id:mp-22394} |
| RD_688212256532_000 | computation | Reference Data From Materials Project: {formula:TiZnPt2,spaceGroup:Fm-3m,id:mp-861619} |
| RD_688224078211_000 | computation | Reference Data From Materials Project: {formula:Fe3Si,spaceGroup:Fm-3m,id:mp-2199} |
| RD_688227269220_000 | computation | Reference Data From Materials Project: {formula:KCoO2,spaceGroup:C2/m,id:mp-764372} |
| RD_688231630591_000 | computation | Reference Data From Materials Project: {formula:CeP5O14,spaceGroup:Pncm,id:mp-647391} |
| RD_688232737238_000 | computation | Reference Data From Materials Project: {formula:NdHg2,spaceGroup:P6/mmm,id:mp-11468} |
| RD_688258405938_000 | computation | Reference Data From Materials Project: {formula:Li4V2Co3Sb3O16,spaceGroup:Cm,id:mp-775336} |
| RD_688260617305_000 | computation | Reference Data From Materials Project: {formula:GaSe,spaceGroup:P6_3mc,id:mp-568263} |
| RD_688266739532_000 | computation | Reference Data From Materials Project: {formula:KCaCO3F,spaceGroup:P-6m2,id:mp-6867} |
| RD_688275469747_000 | computation | Reference Data From Materials Project: {formula:YbNi5,spaceGroup:P6/mmm,id:mp-2645} |
| RD_688284613053_000 | computation | Reference Data From Materials Project: {formula:NdGeRu,spaceGroup:P4/nmm,id:mp-21194} |
| RD_688312575606_000 | computation | Reference Data From Materials Project: {formula:DySiRu,spaceGroup:Pmnb,id:mp-19873} |
| RD_688318957988_000 | computation | Reference Data From Materials Project: {formula:RbAl6H20N5F24,spaceGroup:P1,id:mp-695079} |
| RD_688331044018_000 | computation | Reference Data From Materials Project: {formula:K3NaRe2O9,spaceGroup:P6_3/mmc,id:mp-541393} |
| RD_688353576844_000 | computation | Reference Data From Materials Project: {formula:Hf3Tl2(CuSe4)2,spaceGroup:C2/m,id:mp-570700} |
| RD_688377134352_000 | computation | Reference Data From Materials Project: {formula:LiCoP2O7,spaceGroup:P1,id:mp-780586} |
| RD_688380828242_000 | computation | Reference Data From Materials Project: {formula:CaAu,spaceGroup:Ccmm,id:mp-12723} |
| RD_688411750972_000 | computation | Reference Data From Materials Project: {formula:Mg5Fe19O32,spaceGroup:C2/m,id:mp-764436} |
| RD_688413195407_000 | computation | Reference Data From Materials Project: {formula:MgSc,spaceGroup:Pm-3m,id:mp-1174} |
| RD_688416860262_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_688420883989_000 | computation | CuN in AFLOW crystal prototype A3B_cP4_221_c_b (alpha-ReO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_688438616898_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5O9F,spaceGroup:Cm,id:mp-767113} |
| RD_688455689674_000 | computation | Reference Data From Materials Project: {formula:RbFe(MoO4)2,spaceGroup:P-3m1,id:mp-18868} |
| RD_688464297566_000 | computation | Reference Data From Materials Project: {formula:HoErO3,spaceGroup:P6_3cm,id:mp-770415} |
| RD_688495449711_000 | computation | Reference Data From Materials Project: {formula:Li2MnCo3O8,spaceGroup:P6_3mc,id:mp-761718} |
| RD_688509170198_000 | computation | Reference Data From Materials Project: {formula:Tb2Si5Ru3,spaceGroup:Imcb,id:mp-16478} |
| RD_688517893829_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_688530099782_000 | computation | Reference Data From Materials Project: {formula:KTi2Bi,spaceGroup:Fm-3m,id:mp-631473} |
| RD_688535269823_000 | computation | Reference Data From Materials Project: {formula:Nb3VS6,spaceGroup:P6_322,id:mp-15958} |
| RD_688550130458_000 | computation | Reference Data From Materials Project: {formula:Mn4O7F,spaceGroup:P2_1,id:mp-849967} |
| RD_688552231338_000 | computation | Reference Data From Materials Project: {formula:LiNb8O10,spaceGroup:I4_1/amd,id:mp-772215} |
| RD_688585926888_000 | computation | Reference Data From Materials Project: {formula:TiNiO3,spaceGroup:P1,id:mp-691141} |
| RD_688587475670_000 | computation | Reference Data From Materials Project: {formula:CaMnSi,spaceGroup:P4/nmm,id:mp-21096} |
| RD_688588261398_000 | computation | Reference Data From Materials Project: {formula:YbHg6As4Br7,spaceGroup:Pa3,id:mp-567301} |
| RD_688599278024_000 | computation | Reference Data From Materials Project: {formula:LiMn2O2F3,spaceGroup:Cmcm,id:mp-765996} |
| RD_688632028851_000 | computation | Reference Data From Materials Project: {formula:Bi8Te9,spaceGroup:R-3m,id:mp-580062} |
| RD_688662982117_000 | computation | Reference Data From Materials Project: {formula:MnAgH8(OF)4,spaceGroup:P2_1/m,id:mp-744084} |
| RD_688687059856_000 | computation | Reference Data From Materials Project: {formula:Er4Si2S3O7,spaceGroup:I4_1/amd,id:mp-6316} |
| RD_688694439709_000 | computation | Reference Data From Materials Project: {formula:TbCeO4,spaceGroup:F-43m,id:mp-777760} |
| RD_688709924821_000 | computation | Reference Data From Materials Project: {formula:Na2LiMnPCO7,spaceGroup:P2_1/m,id:mp-764273} |
| RD_688734069078_000 | computation | Reference Data From Materials Project: {formula:ThZn2,spaceGroup:P6/mmm,id:mp-7496} |
| RD_688740572396_000 | computation | Reference Data From Materials Project: {formula:NaFeO2,spaceGroup:P6_3/mmc,id:mp-971633} |
| RD_688745724265_000 | computation | Reference Data From Materials Project: {formula:Ba5AlIr2O11,spaceGroup:Pmcn,id:mp-21742} |
| RD_688753793478_000 | computation | Reference Data From Materials Project: {formula:Na2MnPCO7,spaceGroup:P2_1/m,id:mp-780530} |
| RD_688756217502_000 | computation | AlV in AFLOW crystal prototype A45B7_mC104_12_a8i7j_cij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_688772776081_000 | computation | I in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_688777502297_000 | computation | Reference Data From Materials Project: {formula:BaLi(B3O5)3,spaceGroup:R3c,id:mp-17672} |
| RD_688783071628_000 | computation | Reference Data From Materials Project: {formula:Mg3H13C9NO13,spaceGroup:P2_1/c,id:mp-605684} |
| RD_688795788025_000 | computation | Reference Data From Materials Project: {formula:Rb2Al2Sb2O7,spaceGroup:P-3m1,id:mp-556275} |
| RD_688822769745_000 | computation | Reference Data From Materials Project: {formula:Tm10Ti6O27,spaceGroup:Cm,id:mp-675759} |
| RD_688846237836_000 | computation | Reference Data From Materials Project: {formula:LiLuO2,spaceGroup:R-3m,id:mp-754537} |
| RD_688861328940_000 | computation | Reference Data From Materials Project: {formula:Zr5Si4,spaceGroup:P4_12_12,id:mp-1304} |
| RD_688875568695_000 | computation | Reference Data From Materials Project: {formula:Ba2Ta15O32,spaceGroup:R-3,id:mp-28457} |
| RD_688885315643_000 | computation | Reference Data From Materials Project: {formula:Li3NbS4,spaceGroup:P-43m,id:mp-755309} |
| RD_688906730298_000 | computation | Reference Data From Materials Project: {formula:ThPbAu2,spaceGroup:Fm-3m,id:mp-867418} |
| RD_688911672888_000 | computation | Reference Data From Materials Project: {formula:Ta2NbRu,spaceGroup:Fm-3m,id:mp-864651} |
| RD_688919305799_000 | computation | Reference Data From Materials Project: {formula:La3Co4Sn13,spaceGroup:Pm-3n,id:mp-672373} |
| RD_688934850044_000 | computation | Reference Data From Materials Project: {formula:Nb2Cr4Si5,spaceGroup:Imcb,id:mp-569796} |
| RD_688948389824_000 | computation | Reference Data From Materials Project: {formula:NaMgP,spaceGroup:F-43m,id:mp-961699} |
| RD_688977987940_000 | computation | CuMg in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_688999612040_000 | computation | Reference Data From Materials Project: {formula:CoTc3,spaceGroup:P6_3/mmc,id:mp-865733} |
| RD_689001422444_000 | computation | Reference Data From Materials Project: {formula:KZnP,spaceGroup:P6_3/mmc,id:mp-7437} |
| RD_689024167720_000 | computation | Reference Data From Materials Project: {formula:Co3SnO8,spaceGroup:P6_3mc,id:mp-772446} |
| RD_689036898561_000 | computation | Reference Data From Materials Project: {formula:NbSbRh,spaceGroup:F-43m,id:mp-31453} |
| RD_689039476318_000 | computation | Reference Data From Materials Project: {formula:Li2CrO3,spaceGroup:C2/c,id:mp-769794} |
| RD_689068208575_000 | computation | Reference Data From Materials Project: {formula:ErSnRh2,spaceGroup:Fm-3m,id:mp-862931} |
| RD_689077988768_000 | computation | Reference Data From Materials Project: {formula:Li3MnFeCo(PO4)3,spaceGroup:Pm,id:mp-764708} |
| RD_689080027907_000 | computation | Reference Data From Materials Project: {formula:CdCO3,spaceGroup:R-3c,id:mp-4385} |
| RD_689081419478_000 | computation | Reference Data From Materials Project: {formula:Sn3(OF)2,spaceGroup:Pnma,id:mp-753246} |
| RD_689086208909_000 | computation | Reference Data From Materials Project: {formula:AlGaO3,spaceGroup:Pna2_1,id:mp-772187} |
| RD_689088432602_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:P-1,id:mp-769482} |
| RD_689091710584_000 | computation | Reference Data From Materials Project: {formula:Sb2(PO4)3,spaceGroup:R-3,id:mp-772303} |
| RD_689092809894_000 | computation | Reference Data From Materials Project: {formula:Tb3Se2ClO8,spaceGroup:Pnam,id:mp-558490} |
| RD_689117995222_000 | computation | Reference Data From Materials Project: {formula:Li7Fe7SiO16,spaceGroup:C222,id:mp-766752} |
| RD_689126390788_000 | computation | Reference Data From Materials Project: {formula:Bi32P10Pb3O76,spaceGroup:C2,id:mp-642320} |
| RD_689139452088_000 | computation | Reference Data From Materials Project: {formula:SmSi2,spaceGroup:I4_1/amd,id:mp-13955} |
| RD_689158095439_000 | computation | Reference Data From Materials Project: {formula:Eu(BIr)2,spaceGroup:Fddd,id:mp-20976} |
| RD_689165701070_000 | computation | Reference Data From Materials Project: {formula:Er2O3,spaceGroup:C2/m,id:mp-2460} |
| RD_689167603430_000 | computation | Reference Data From Materials Project: {formula:YGa2Ni3,spaceGroup:P6/mmm,id:mp-30659} |
| RD_689179223642_000 | computation | Reference Data From Materials Project: {formula:BaLi2Ti6O14,spaceGroup:Cmce,id:mp-558083} |
| RD_689187590332_000 | computation | Reference Data From Materials Project: {formula:Rb3Mo12PO40,spaceGroup:Pn-3m,id:mp-579304} |
| RD_689192630183_000 | computation | Reference Data From Materials Project: {formula:KAuS,spaceGroup:Ccmm,id:mp-7077} |
| RD_689196251201_000 | computation | Reference Data From Materials Project: {formula:Sn9(O2F5)2,spaceGroup:P4/n,id:mp-760054} |
| RD_689278398426_000 | computation | Reference Data From Materials Project: {formula:Er5Si4,spaceGroup:P2_1/c,id:mp-775} |
| RD_689283729423_000 | computation | Reference Data From Materials Project: {formula:Sm2O3,spaceGroup:P-3m1,id:mp-10733} |
| RD_689301634727_000 | computation | Reference Data From Materials Project: {formula:Na2AlCoF7,spaceGroup:C2/c,id:mp-556055} |
| RD_689319487935_000 | computation | Reference Data From Materials Project: {formula:MgZnPd2,spaceGroup:Fm-3m,id:mp-864923} |
| RD_689328015488_000 | computation | Reference Data From Materials Project: {formula:Dy3Mn3Ga2Si,spaceGroup:P-62m,id:mp-21038} |
| RD_689330179709_000 | computation | Reference Data From Materials Project: {formula:LiV2P4(HO8)2,spaceGroup:P1,id:mp-780680} |
| RD_689340707981_000 | computation | Reference Data From Materials Project: {formula:LiV2(PO4)3,spaceGroup:R-3c,id:mp-32419} |
| RD_689349169602_000 | computation | Reference Data From Materials Project: {formula:Nd(SiAu)2,spaceGroup:I4/mmm,id:mp-5057} |
| RD_689349252946_000 | computation | Reference Data From Materials Project: {formula:BaY3F11,spaceGroup:P2_12_12_1,id:mp-776825} |
| RD_689351194666_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Ni3(TeO8)2,spaceGroup:Cm,id:mp-770951} |
| RD_689351406541_000 | computation | Reference Data From Materials Project: {formula:Hf(Te2Cl3)2,spaceGroup:P-1,id:mp-29419} |
| RD_689361425136_000 | computation | Reference Data From Materials Project: {formula:BaHf2As,spaceGroup:Fm-3m,id:mp-631569} |
| RD_689380108527_000 | computation | Reference Data From Materials Project: {formula:AlInB,spaceGroup:F-43m,id:mp-631543} |
| RD_689396316428_000 | computation | Reference Data From Materials Project: {formula:LiMnSe2,spaceGroup:P3m1,id:mp-10231} |
| RD_689413444464_000 | computation | Reference Data From Materials Project: {formula:LiMgBi,spaceGroup:F-43m,id:mp-570213} |
| RD_689416977691_000 | computation | Reference Data From Materials Project: {formula:TiCo2Sn,spaceGroup:Fm-3m,id:mp-21467} |
| RD_689420014061_000 | computation | Reference Data From Materials Project: {formula:Ca2FeN2,spaceGroup:C2/m,id:mp-28770} |
| RD_689420405210_000 | computation | Reference Data From Materials Project: {formula:SbO2,spaceGroup:Pbnn,id:mp-560098} |
| RD_689460823777_000 | computation | Reference Data From Materials Project: {formula:ScGe,spaceGroup:Cmcm,id:mp-9970} |
| RD_689471611296_000 | computation | Reference Data From Materials Project: {formula:Li7Mn8(BO3)8,spaceGroup:P1,id:mp-781628} |
| RD_689472242698_000 | computation | Reference Data From Materials Project: {formula:Nb7(BC)4,spaceGroup:Immm,id:mp-29981} |
| RD_689514498927_000 | computation | Reference Data From Materials Project: {formula:AuCN,spaceGroup:P6mm,id:mp-29196} |
| RD_689526514328_000 | computation | Reference Data From Materials Project: {formula:Lu2Cu(B2O5)2,spaceGroup:P2_1/c,id:mp-17268} |
| RD_689546339244_000 | computation | Reference Data From Materials Project: {formula:AsPbF7,spaceGroup:P-1,id:mp-29992} |
| RD_689549739572_000 | computation | Reference Data From Materials Project: {formula:TiCrP,spaceGroup:P-62m,id:mp-11580} |
| RD_689550118212_000 | computation | Reference Data From Materials Project: {formula:Sn4(PO4)3,spaceGroup:R3c,id:mp-26446} |
| RD_689555107898_000 | computation | Reference Data From Materials Project: {formula:ScRu,spaceGroup:Pm-3m,id:mp-30867} |
| RD_689557080283_000 | computation | Reference Data From Materials Project: {formula:NaSiBO4,spaceGroup:P6_3,id:mp-554947} |
| RD_689583742555_000 | computation | Reference Data From Materials Project: {formula:Sc2AgOs,spaceGroup:Fm-3m,id:mp-862431} |
| RD_689584211618_000 | computation | La 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_689609466017_000 | computation | Reference Data From Materials Project: {formula:U(HO2)2,spaceGroup:F2mm,id:mp-625281} |
| RD_689636020850_000 | computation | Reference Data From Materials Project: {formula:Na4MgC6(SN)6,spaceGroup:P-31c,id:mp-555524} |
| RD_689637329359_000 | computation | Reference Data From Materials Project: {formula:Co2HgO4,spaceGroup:Fd-3m,id:mp-769697} |
| RD_689642611956_000 | computation | Reference Data From Materials Project: {formula:LiYMo3O8,spaceGroup:P3m1,id:mp-19431} |
| RD_689643327192_000 | computation | Reference Data From Materials Project: {formula:CaTaNO2,spaceGroup:Pb2_1m,id:mp-556340} |
| RD_689655729491_000 | computation | Reference Data From Materials Project: {formula:Mn3Al10,spaceGroup:P6_3/mmc,id:mp-16511} |
| RD_689667495144_000 | computation | Reference Data From Materials Project: {formula:LiVWO6,spaceGroup:P-1,id:mp-768026} |
| RD_689668100891_000 | computation | Reference Data From Materials Project: {formula:Ta3InO9,spaceGroup:P2_1/m,id:mp-770380} |
| RD_689672457841_000 | computation | Reference Data From Materials Project: {formula:EuPd2,spaceGroup:Fd-3m,id:mp-1854} |
| RD_689675252935_000 | computation | Reference Data From Materials Project: {formula:Li2VFeO5,spaceGroup:P4/nmm,id:mp-769963} |
| RD_689675867455_000 | computation | Reference Data From Materials Project: {formula:Rb2PrO3,spaceGroup:Fddd,id:mp-770322} |
| RD_689687618492_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_689731956406_000 | computation | Reference Data From Materials Project: {formula:ZrTaNO,spaceGroup:P-6m2,id:mp-552674} |
| RD_689750744274_000 | computation | Reference Data From Materials Project: {formula:YMo3O8,spaceGroup:C2/m,id:mp-25579} |
| RD_689793038489_000 | computation | Reference Data From Materials Project: {formula:LuPaRu2,spaceGroup:Fm-3m,id:mp-865639} |
| RD_689835597709_000 | computation | Reference Data From Materials Project: {formula:Li5V4O12F,spaceGroup:P2_1/c,id:mp-765236} |
| RD_689842987329_000 | computation | Reference Data From Materials Project: {formula:Ce10Ga5Br4,spaceGroup:I4/mcm,id:mp-571439} |
| RD_689887028256_000 | computation | Reference Data From Materials Project: {formula:Bi(PO3)4,spaceGroup:Pbcn,id:mp-684495} |
| RD_689888311522_000 | computation | Reference Data From Materials Project: {formula:NbAsO4,spaceGroup:Pna2_1,id:mp-770219} |
| RD_689914019217_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Ni3Sb3O16,spaceGroup:Cm,id:mp-853185} |
| RD_689915525738_000 | computation | Reference Data From Materials Project: {formula:Mg3Ge,spaceGroup:P6_3/m,id:mp-642855} |
| RD_689959357247_000 | computation | Reference Data From Materials Project: {formula:Cr21(WC3)2,spaceGroup:Fm-3m,id:mp-641575} |
| RD_689977133855_000 | computation | Reference Data From Materials Project: {formula:LiGaPt2,spaceGroup:Fm-3m,id:mp-867170} |
| RD_690005481393_000 | computation | Reference Data From Materials Project: {formula:CsCaF3,spaceGroup:Pm-3m,id:mp-7104} |
| RD_690008172583_000 | computation | Reference Data From Materials Project: {formula:Tb,spaceGroup:Im-3m,id:mp-11446} |
| RD_690020788386_000 | computation | Reference Data From Materials Project: {formula:Cs2NaSmCl6,spaceGroup:Fm-3m,id:mp-580541} |
| RD_690031576675_000 | computation | Reference Data From Materials Project: {formula:ThCl4,spaceGroup:I4_1/amd,id:mp-23215} |
| RD_690032475409_000 | computation | Reference Data From Materials Project: {formula:Li2Ti2VO6,spaceGroup:P-1,id:mp-763679} |
| RD_690033083663_000 | computation | Reference Data From Materials Project: {formula:As2H3CF9,spaceGroup:P2_1/c,id:mp-556083} |
| RD_690087498011_000 | computation | Reference Data From Materials Project: {formula:Cu3H2(CO4)2,spaceGroup:P2_1/c,id:mp-23733} |
| RD_690122029767_000 | computation | Ge 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_690130802370_000 | computation | CaSi in AFLOW crystal prototype AB_oP4_47_i_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_690131428348_000 | computation | Reference Data From Materials Project: {formula:Mo4O5,spaceGroup:I4_1md,id:mp-637219} |
| RD_690133157506_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_931817774162_000 and ClusterEnergyAndForces_6atom_Si__TE_931817774162_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_690149505568_000 | computation | Reference Data From Materials Project: {formula:KAg2,spaceGroup:P6_3/mmc,id:mp-12735} |
| RD_690153221002_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P-1,id:mp-780137} |
| RD_690201495343_000 | computation | Reference Data From Materials Project: {formula:CeP,spaceGroup:Fm-3m,id:mp-2154} |
| RD_690205421317_000 | computation | Reference Data From Materials Project: {formula:Rb2TiCl6,spaceGroup:Fm-3m,id:mp-27827} |
| RD_690205935496_000 | computation | Reference Data From Materials Project: {formula:Co3SnC,spaceGroup:Pm-3m,id:mp-20679} |
| RD_690208395841_000 | computation | Reference Data From Materials Project: {formula:YBrO,spaceGroup:R-3m,id:mp-754031} |
| RD_690214701457_000 | computation | Reference Data From Materials Project: {formula:Mn2AlCr,spaceGroup:Fm-3m,id:mp-864988} |
| RD_690265921646_000 | computation | Reference Data From Materials Project: {formula:Ti5PO11,spaceGroup:P2_1/c,id:mp-767002} |
| RD_690288003051_000 | computation | Reference Data From Materials Project: {formula:MgPdF6,spaceGroup:R-3,id:mp-7921} |
| RD_690293684786_000 | computation | Reference Data From Materials Project: {formula:Na3AlF6,spaceGroup:R-3,id:mp-676512} |
| RD_690301177029_000 | computation | Reference Data From Materials Project: {formula:BaSr(FeO2)4,spaceGroup:P-31m,id:mp-24938} |
| RD_690303899158_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Os, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-49) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_690325751906_000 | computation | Reference Data From Materials Project: {formula:Yb5Si3SO12,spaceGroup:P6_3/m,id:mp-17648} |
| RD_690331777733_000 | computation | Reference Data From Materials Project: {formula:Li3TiV4O8,spaceGroup:C2/m,id:mp-775104} |
| RD_690332962725_000 | computation | Reference Data From Materials Project: {formula:K2Ni2(MoO4)3,spaceGroup:P2_1/c,id:mp-565204} |
| RD_690347682339_000 | computation | Reference Data From Materials Project: {formula:SmInCu2,spaceGroup:Fm-3m,id:mp-21475} |
| RD_690353254786_000 | computation | Reference Data From Materials Project: {formula:NaSr4(BN2)3,spaceGroup:Im-3m,id:mp-10811} |
| RD_690399930265_000 | computation | Reference Data From Materials Project: {formula:MnPd,spaceGroup:Pm-3m,id:mp-1902} |
| RD_690402436236_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:I4_1/a,id:mp-776762} |
| RD_690413207579_000 | computation | Reference Data From Materials Project: {formula:Li4AlCr3O8,spaceGroup:P2/m,id:mp-770316} |
| RD_690419731264_000 | computation | Reference Data From Materials Project: {formula:Ba(Cu2As)4,spaceGroup:I4/m,id:mp-14786} |
| RD_690440917806_000 | computation | Reference Data From Materials Project: {formula:Ba(NO2)2,spaceGroup:P2_12_12_1,id:mp-27897} |
| RD_690441530655_000 | computation | Reference Data From Materials Project: {formula:MnO2,spaceGroup:P6_3mc,id:mp-773240} |
| RD_690447038346_000 | computation | Reference Data From Materials Project: {formula:CuNiSb2,spaceGroup:P-3m1,id:mp-11834} |
| RD_690455203854_000 | computation | Reference Data From Materials Project: {formula:BaNb10SiO19,spaceGroup:P6_3,id:mp-555764} |
| RD_690468220232_000 | computation | Reference Data From Materials Project: {formula:Hf5CuSn3,spaceGroup:P6_3/mcm,id:mp-31469} |
| RD_690473095668_000 | computation | Reference Data From Materials Project: {formula:Yb3SnO,spaceGroup:Pm-3m,id:mp-11651} |
| RD_690477079720_000 | computation | Reference Data From Materials Project: {formula:Nd3CuGeS7,spaceGroup:P6_3,id:mp-554150} |
| RD_690502246426_000 | computation | Reference Data From Materials Project: {formula:Li2CdGe,spaceGroup:Fm-3m,id:mp-10686} |
| RD_690503448442_000 | computation | Reference Data From Materials Project: {formula:GdAl3(BO3)4,spaceGroup:C2,id:mp-560801} |
| RD_690508702130_000 | computation | Reference Data From Materials Project: {formula:Li9V14O35,spaceGroup:P2/c,id:mp-850769} |
| RD_690513269958_000 | computation | Zn in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_690523840832_000 | computation | Reference Data From Materials Project: {formula:Fe4O7F,spaceGroup:Cm,id:mp-763491} |
| RD_690528505330_000 | computation | Reference Data From Materials Project: {formula:Ce4Se3O4,spaceGroup:Cm2m,id:mp-552177} |
| RD_690576266610_000 | computation | Reference Data From Materials Project: {formula:P2Ru,spaceGroup:Pmnn,id:mp-1413} |
| RD_690577708984_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-764596} |
| RD_690619847923_000 | computation | Reference Data From Materials Project: {formula:V2PS10,spaceGroup:P2_1/c,id:mp-648414} |
| RD_690643206527_000 | computation | Reference Data From Materials Project: {formula:Y2Ti2O7,spaceGroup:P1,id:mp-686019} |
| RD_690654322115_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3SnO8,spaceGroup:P4_32_12,id:mp-775647} |
| RD_690654858536_000 | computation | Reference Data From Materials Project: {formula:Eu(SbPd)2,spaceGroup:P4/nmm,id:mp-504900} |
| RD_690676363300_000 | computation | Mg in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_690702017382_000 | computation | Reference Data From Materials Project: {formula:LiCu(PO3)2,spaceGroup:C2/c,id:mp-25975} |
| RD_690722990444_000 | computation | Reference Data From Materials Project: {formula:Cu2HgGeS4,spaceGroup:I-42m,id:mp-10952} |
| RD_690736531734_000 | computation | Reference Data From Materials Project: {formula:KMg2B12H19O30,spaceGroup:C2/c,id:mp-707457} |
| RD_690745165986_000 | computation | Reference Data From Materials Project: {formula:ThB12,spaceGroup:Fm-3m,id:mp-12570} |
| RD_690754634003_000 | computation | Reference Data From Materials Project: {formula:CoBO3,spaceGroup:C2/c,id:mp-766751} |
| RD_690756255746_000 | computation | Reference Data From Materials Project: {formula:Li6Mn5Fe(BO3)6,spaceGroup:Cm,id:mp-774370} |
| RD_690758930048_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P6_3cm,id:mp-560815} |
| RD_690777559130_000 | computation | Reference Data From Materials Project: {formula:Sr4Li4Nb5FeO20,spaceGroup:C2/m,id:mp-772587} |
| RD_690791762648_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_690812042179_000 | computation | Reference Data From Materials Project: {formula:Gd2Fe2I,spaceGroup:P6_3/mmc,id:mp-567844} |
| RD_690869784312_000 | computation | Reference Data From Materials Project: {formula:Mg(BH4)2,spaceGroup:Pmc2_1,id:mp-571156} |
| RD_690879175169_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-766934} |
| RD_690923446309_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_690925326588_000 | computation | Reference Data From Materials Project: {formula:Hg(CO2)2,spaceGroup:P2_1/c,id:mp-4249} |
| RD_690928283982_000 | computation | Reference Data From Materials Project: {formula:Li21Mo11O32,spaceGroup:C2/m,id:mp-698569} |
| RD_690955432995_000 | computation | Reference Data From Materials Project: {formula:TiRh,spaceGroup:P4/mmm,id:mp-2583} |
| RD_690958703786_000 | computation | Reference Data From Materials Project: {formula:PuF3,spaceGroup:P6_3/mmc,id:mp-8033} |
| RD_690959647708_000 | computation | Reference Data From Materials Project: {formula:Li3FeF6,spaceGroup:Pna2_1,id:mp-776684} |
| RD_690977762221_000 | computation | Reference Data From Materials Project: {formula:Ce3MgAlS7,spaceGroup:P6_3,id:mp-866517} |
| RD_691012012680_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_180_i_d (beta-Quartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_691014918984_000 | computation | Reference Data From Materials Project: {formula:Ca2TlPb,spaceGroup:Fm-3m,id:mp-861604} |
| RD_691019074699_000 | computation | Reference Data From Materials Project: {formula:Na3SrTiNb3O12,spaceGroup:P2/c,id:mp-677431} |
| RD_691034829638_000 | computation | Reference Data From Materials Project: {formula:TiFe3(PO4)6,spaceGroup:R3,id:mp-775272} |
| RD_691058966198_000 | computation | Reference Data From Materials Project: {formula:Sr2Mn3(SbO)2,spaceGroup:I4/mmm,id:mp-19246} |
| RD_691074239010_000 | computation | Reference Data From Materials Project: {formula:Sr2LiFe2N3,spaceGroup:C2/c,id:mp-8923} |
| RD_691097688698_000 | computation | Reference Data From Materials Project: {formula:LaCd2Pd,spaceGroup:Cmcm,id:mp-12469} |
| RD_691107490134_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3,spaceGroup:Ibca,id:mp-752638} |
| RD_691122838571_000 | computation | Reference Data From Materials Project: {formula:NaZr2AgF11,spaceGroup:P-1,id:mp-561400} |
| RD_691139952736_000 | computation | Reference Data From Materials Project: {formula:Li7Nb12O24,spaceGroup:P-1,id:mp-766084} |
| RD_691149185423_000 | computation | Reference Data From Materials Project: {formula:RbAcTe2,spaceGroup:Fm-3m,id:mp-862797} |
| RD_691173622630_000 | computation | Reference Data From Materials Project: {formula:Tb2Sn2O7,spaceGroup:Fd-3m,id:mp-4991} |
| RD_691177880959_000 | computation | Reference Data From Materials Project: {formula:PrS2,spaceGroup:Fd-3m,id:mp-12117} |
| RD_691198848821_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_691215537948_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(PO4)3,spaceGroup:P2_1/c,id:mp-31595} |
| RD_691218858563_000 | computation | Reference Data From Materials Project: {formula:Y2In,spaceGroup:P6_3/mmc,id:mp-21294} |
| RD_691219474424_000 | computation | Reference Data From Materials Project: {formula:BeCo2Si,spaceGroup:Fm-3m,id:mp-865901} |
| RD_691223224105_000 | computation | Reference Data From Materials Project: {formula:Sr3(AlN2)2,spaceGroup:Pnan,id:mp-17129} |
| RD_691223377843_000 | computation | Reference Data From Materials Project: {formula:V7O13,spaceGroup:P1,id:mp-715598} |
| RD_691225557462_000 | computation | Reference Data From Materials Project: {formula:TiReTc2,spaceGroup:Fm-3m,id:mp-865665} |
| RD_691232870995_000 | computation | Reference Data From Materials Project: {formula:Na3Cu5O4,spaceGroup:P2_1/c,id:mp-759535} |
| RD_691254646406_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3VO8,spaceGroup:R-3,id:mp-773098} |
| RD_691258444675_000 | computation | Reference Data From Materials Project: {formula:TaCo2,spaceGroup:Fd-3m,id:mp-1799} |
| RD_691265905823_000 | computation | Reference Data From Materials Project: {formula:Re3(SBr)7,spaceGroup:P31c,id:mp-29599} |
| RD_691279616027_000 | computation | Reference Data From Materials Project: {formula:K3FeF3,spaceGroup:P1,id:mp-690534} |
| RD_691280867044_000 | computation | Reference Data From Materials Project: {formula:LiGdO2,spaceGroup:P2_1/c,id:mp-754162} |
| RD_691293806218_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pmmn,id:mp-600053} |
| RD_691295400480_000 | computation | Reference Data From Materials Project: {formula:SrMgP2O7,spaceGroup:P2_1/c,id:mp-18469} |
| RD_691322487686_000 | computation | Reference Data From Materials Project: {formula:Sb2O5,spaceGroup:Fd-3m,id:mp-647533} |
| RD_691330613567_000 | computation | Reference Data From Materials Project: {formula:SbSe2S(NF3)2,spaceGroup:P2_1/c,id:mp-557904} |
| RD_691339897466_000 | computation | Reference Data From Materials Project: {formula:CsSrF3,spaceGroup:Pm-3m,id:mp-8397} |
| RD_691341855154_000 | computation | Mg 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_691349996429_000 | computation | Reference Data From Materials Project: {formula:Na3AlSe3,spaceGroup:P2_1/c,id:mp-9682} |
| RD_691352592587_000 | computation | Reference Data From Materials Project: {formula:Rb3Na(RuO4)2,spaceGroup:P-3m1,id:mp-12046} |
| RD_691353957193_000 | computation | Reference Data From Materials Project: {formula:Li2V(CO3)2,spaceGroup:F2dd,id:mp-765113} |
| RD_691373208994_000 | computation | Reference Data From Materials Project: {formula:HfInAu2,spaceGroup:Fm-3m,id:mp-574025} |
| RD_691401980707_000 | computation | Reference Data From Materials Project: {formula:Li8Co(O2F)2,spaceGroup:Ccm2_1,id:mp-765713} |
| RD_691417891927_000 | computation | Reference Data From Materials Project: {formula:Ni2P3O10,spaceGroup:P2_1/m,id:mp-25610} |
| RD_691434817483_000 | computation | Reference Data From Materials Project: {formula:Na3ScSi2O7,spaceGroup:Pbnm,id:mp-557463} |
| RD_691439525470_000 | computation | Reference Data From Materials Project: {formula:CeTh2O6,spaceGroup:Immm,id:mp-752798} |
| RD_691453853773_000 | computation | Reference Data From Materials Project: {formula:Ge2Mo,spaceGroup:I4/mmm,id:mp-10201} |
| RD_691476312575_000 | computation | Reference Data From Materials Project: {formula:NaMn10O20,spaceGroup:I4_1/a,id:mp-765609} |
| RD_691476615511_000 | computation | Reference Data From Materials Project: {formula:NbCrSi,spaceGroup:P-62m,id:mp-9916} |
| RD_691488016778_000 | computation | Reference Data From Materials Project: {formula:K2Mn3H10S4O21,spaceGroup:P2_1/c,id:mp-853173} |
| RD_691489089609_000 | computation | Reference Data From Materials Project: {formula:Ta2Se3,spaceGroup:P2_1/m,id:mp-9983} |
| RD_691504817975_000 | computation | Reference Data From Materials Project: {formula:Zr2Cr30P19,spaceGroup:P-6,id:mp-15746} |
| RD_691535772920_000 | computation | Reference Data From Materials Project: {formula:Er6MnBi2,spaceGroup:P-62m,id:mp-23039} |
| RD_691537345541_000 | computation | Reference Data From Materials Project: {formula:Lu3TaO7,spaceGroup:C222_1,id:mp-755660} |
| RD_691541231264_000 | computation | Reference Data From Materials Project: {formula:Os2C6SO6,spaceGroup:P-1,id:mp-662792} |
| RD_691544039866_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_691549052139_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:R3m,id:mp-543011} |
| RD_691580233998_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Tc, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-8638) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_691580733444_000 | computation | Reference Data From Materials Project: {formula:Ba2SrI6,spaceGroup:P-4b2,id:mp-772875} |
| RD_691598055073_000 | computation | Reference Data From Materials Project: {formula:Sm2O,spaceGroup:I4_1/amd,id:mp-33104} |
| RD_691609125405_000 | computation | Reference Data From Materials Project: {formula:Gd2CF2,spaceGroup:P-3m1,id:mp-8301} |
| RD_691612727166_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_691629472965_000 | computation | Reference Data From Materials Project: {formula:Ca3Fe2(GeO4)3,spaceGroup:Ia-3d,id:mp-640879} |
| RD_691648276147_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-763188} |
| RD_691650233794_000 | computation | Reference Data From Materials Project: {formula:Mn2Cu(PO4)3,spaceGroup:R-3c,id:mp-773721} |
| RD_691655559752_000 | computation | Reference Data From Materials Project: {formula:K2SO3,spaceGroup:P-3m1,id:mp-8483} |
| RD_691660975180_000 | computation | Reference Data From Materials Project: {formula:Rb3AsSe16,spaceGroup:Fd3,id:mp-29501} |
| RD_691663702021_000 | computation | Reference Data From Materials Project: {formula:Er3Ru2,spaceGroup:P6_3/m,id:mp-31198} |
| RD_691664398231_000 | computation | Reference Data From Materials Project: {formula:TiGePt,spaceGroup:F-43m,id:mp-961671} |
| RD_691667738154_000 | computation | Reference Data From Materials Project: {formula:Sn(SeO3)2,spaceGroup:Pa3,id:mp-556672} |
| RD_691673069886_000 | computation | Reference Data From Materials Project: {formula:Yb2AgBi,spaceGroup:Fm-3m,id:mp-865546} |
| RD_691682979818_000 | computation | Reference Data From Materials Project: {formula:CsFe2Se3,spaceGroup:Ccmm,id:mp-662563} |
| RD_691683955712_000 | computation | FeP in AFLOW crystal prototype A3B_tI32_82_3g_g (Ni3P). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_691707545569_000 | computation | Reference Data From Materials Project: {formula:TmFeO3,spaceGroup:Pbnm,id:mp-24980} |
| RD_691712792142_000 | computation | Reference Data From Materials Project: {formula:K2Mo2H12C4N(OF3)3,spaceGroup:Cm2e,id:mp-744190} |
| RD_691714797150_000 | computation | Reference Data From Materials Project: {formula:Ti2TcOs,spaceGroup:Fm-3m,id:mp-865876} |
| RD_691743932680_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)4,spaceGroup:P2_1/c,id:mp-757431} |
| RD_691756265595_000 | computation | Reference Data From Materials Project: {formula:Li2Fe4OF8,spaceGroup:Cc,id:mp-849678} |
| RD_691778557432_000 | computation | Reference Data From Materials Project: {formula:Li5Mn8(BO3)8,spaceGroup:P1,id:mp-777243} |
| RD_691787571707_000 | computation | Reference Data From Materials Project: {formula:Li2VCr2O6,spaceGroup:Ccme,id:mp-771624} |
| RD_691813600725_000 | computation | Mn in AFLOW crystal prototype A_cI58_217_ac2g (alpha-Mn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_691825205248_000 | computation | Reference Data From Materials Project: {formula:ZrSe3,spaceGroup:P2_1/m,id:mp-1683} |
| RD_691884015850_000 | computation | Reference Data From Materials Project: {formula:Mn3BiO8,spaceGroup:P4_332,id:mp-773993} |
| RD_691890451867_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4_2/mbc,id:mp-555556} |
| RD_691895006327_000 | computation | Reference Data From Materials Project: {formula:PbI2,spaceGroup:R-3m,id:mp-22883} |
| RD_691907016612_000 | computation | Reference Data From Materials Project: {formula:BaHg11,spaceGroup:Pm-3m,id:mp-1600} |
| RD_691910644606_000 | computation | Reference Data From Materials Project: {formula:MnCoO4,spaceGroup:Cmmm,id:mp-761556} |
| RD_691945852889_000 | computation | Reference Data From Materials Project: {formula:Ce3AgGeS7,spaceGroup:P6_3,id:mp-866604} |
| RD_691966718503_000 | computation | Reference Data From Materials Project: {formula:CsTi(NbCl3)6,spaceGroup:P-31c,id:mp-778180} |
| RD_691996996459_000 | computation | Reference Data From Materials Project: {formula:In5S4,spaceGroup:Pa3,id:mp-22846} |
| RD_692012820956_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3(P2O7)2,spaceGroup:P-1,id:mp-762549} |
| RD_692026660131_000 | computation | Reference Data From Materials Project: {formula:Ge2Os,spaceGroup:C2/m,id:mp-10032} |
| RD_692033854848_000 | computation | Reference Data From Materials Project: {formula:ScFe2,spaceGroup:Fd-3m,id:mp-540} |
| RD_692041399881_000 | computation | Reference Data From Materials Project: {formula:UCrC2,spaceGroup:Pmnb,id:mp-22310} |
| RD_692046204365_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P1,id:mp-770161} |
| RD_692097139827_000 | computation | Reference Data From Materials Project: {formula:KSi2Hg,spaceGroup:F-43m,id:mp-631408} |
| RD_692107827971_000 | computation | Reference Data From Materials Project: {formula:ZrGaNi2,spaceGroup:Fm-3m,id:mp-22580} |
| RD_692118153196_000 | computation | Reference Data From Materials Project: {formula:RbI,spaceGroup:Pm-3m,id:mp-23302} |
| RD_692126747259_000 | computation | Reference Data From Materials Project: {formula:La2Mo2O7,spaceGroup:Pmnn,id:mp-32061} |
| RD_692129406782_000 | computation | Reference Data From Materials Project: {formula:LiAc2Ru,spaceGroup:Fm-3m,id:mp-862686} |
| RD_692136318411_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P1,id:mp-775473} |
| RD_692140392779_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ce, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-28) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_692161509270_000 | computation | Reference Data From Materials Project: {formula:Li4V3Cr3(FeO8)2,spaceGroup:Cm,id:mp-773698} |
| RD_692202211294_000 | computation | Reference Data From Materials Project: {formula:ScAlNi2,spaceGroup:Fm-3m,id:mp-10898} |
| RD_692212315132_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_671911350763_000 and ClusterEnergyAndForces_4atom_Si__TE_671911350763_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_692216297611_000 | computation | Cr in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_692226035343_000 | computation | Reference Data From Materials Project: {formula:Li2V(CO3)3,spaceGroup:Cc2m,id:mp-763499} |
| RD_692242685758_000 | computation | Reference Data From Materials Project: {formula:Li3FeO3,spaceGroup:Pnma,id:mp-770886} |
| RD_692259011117_000 | computation | Reference Data From Materials Project: {formula:PrCl3,spaceGroup:P6_3/m,id:mp-23211} |
| RD_692272158192_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_692277226179_000 | computation | Reference Data From Materials Project: {formula:TiSiOs2,spaceGroup:Fm-3m,id:mp-865680} |
| RD_692293298383_000 | computation | Reference Data From Materials Project: {formula:FeBi25O39,spaceGroup:P1,id:mp-761437} |
| RD_692297179096_000 | computation | Reference Data From Materials Project: {formula:N2O,spaceGroup:Pa3,id:mp-7139} |
| RD_692297199582_000 | computation | Reference Data From Materials Project: {formula:TmBrO,spaceGroup:P4/nmm,id:mp-754969} |
| RD_692344689336_000 | computation | MnSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_692350086438_000 | computation | Reference Data From Materials Project: {formula:LiTaO3,spaceGroup:P4/mbm,id:mp-754345} |
| RD_692372076272_000 | computation | Reference Data From Materials Project: {formula:InP3(HO5)2,spaceGroup:P2_1/c,id:mp-606312} |
| RD_692376600519_000 | computation | Reference Data From Materials Project: {formula:KMoRu2,spaceGroup:F-43m,id:mp-631329} |
| RD_692377697432_000 | computation | Reference Data From Materials Project: {formula:TiAlCo2,spaceGroup:Fm-3m,id:mp-5407} |
| RD_692411739481_000 | computation | Reference Data From Materials Project: {formula:SmAg,spaceGroup:Pm-3m,id:mp-2475} |
| RD_692431500310_000 | computation | Reference Data From Materials Project: {formula:Co7Te4(BrO2)6,spaceGroup:C2/c,id:mp-639164} |
| RD_692435010639_000 | computation | Reference Data From Materials Project: {formula:La2ZnRhO6,spaceGroup:P2_1/c,id:mp-10321} |
| RD_692435605095_000 | computation | Reference Data From Materials Project: {formula:SrSi7N10,spaceGroup:Pc,id:mp-570598} |
| RD_692447134289_000 | computation | Reference Data From Materials Project: {formula:Mn(SO4)2,spaceGroup:R3,id:mp-771564} |
| RD_692454211350_000 | computation | Reference Data From Materials Project: {formula:Ca(C2N3)2,spaceGroup:C2/c,id:mp-29960} |
| RD_692458591288_000 | computation | Reference Data From Materials Project: {formula:RbTa(CuTe2)2,spaceGroup:P2_1nb,id:mp-617442} |
| RD_692482808355_000 | computation | Reference Data From Materials Project: {formula:Sm3MnAlS7,spaceGroup:P6_3,id:mp-867965} |
| RD_692493764891_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_692497614684_000 | computation | Reference Data From Materials Project: {formula:Ca3La5Mn7NiO24,spaceGroup:P1,id:mp-39207} |
| RD_692508279111_000 | computation | Reference Data From Materials Project: {formula:Ta6S,spaceGroup:P-1,id:mp-558552} |
| RD_692527334858_000 | computation | Reference Data From Materials Project: {formula:CsGdO2,spaceGroup:P6_3/mmc,id:mp-755651} |
| RD_692528768439_000 | computation | AlV 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_692535975999_000 | computation | Reference Data From Materials Project: {formula:La(SiP3)2,spaceGroup:Ccm2_1,id:mp-29186} |
| RD_692603557429_000 | computation | MoSe in AFLOW crystal prototype A3B4_hR14_148_f_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_692616153642_000 | computation | Reference Data From Materials Project: {formula:Li2FeP2O7,spaceGroup:Ibmm,id:mp-850109} |
| RD_692619770610_000 | computation | Reference Data From Materials Project: {formula:KMn4O8,spaceGroup:P1,id:mp-694957} |
| RD_692623209998_000 | computation | Reference Data From Materials Project: {formula:MgSnO3,spaceGroup:Pbnm,id:mp-769348} |
| RD_692633019954_000 | computation | Reference Data From Materials Project: {formula:TePdI,spaceGroup:P4_2/mmc,id:mp-29748} |
| RD_692638481212_000 | computation | Reference Data From Materials Project: {formula:Zr(MoO4)2,spaceGroup:P-3m1,id:mp-510456} |
| RD_692639008085_000 | computation | Reference Data From Materials Project: {formula:Cs2KCuF6,spaceGroup:Fm-3m,id:mp-6968} |