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_221287929095_000 | computation | Reference Data From Materials Project: {formula:CaO,spaceGroup:P6_3/mmc,id:mp-545512} |
| RD_221295140978_000 | computation | Reference Data From Materials Project: {formula:K4CdP2,spaceGroup:R-3m,id:mp-28302} |
| RD_221344387466_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-775280} |
| RD_221347674268_000 | computation | Reference Data From Materials Project: {formula:CoTe(PbO3)2,spaceGroup:Fm-3m,id:mp-24841} |
| RD_221353350906_000 | computation | Reference Data From Materials Project: {formula:Mn2AlCo,spaceGroup:F-43m,id:mp-13079} |
| RD_221363242994_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2(PO4)3,spaceGroup:P2_1/c,id:mp-25935} |
| RD_221364123095_000 | computation | Reference Data From Materials Project: {formula:MnTeMoO6,spaceGroup:P2_12_12,id:mp-19090} |
| RD_221389940471_000 | computation | Reference Data From Materials Project: {formula:PrFe2,spaceGroup:Fd-3m,id:mp-2373} |
| RD_221396588564_000 | computation | Reference Data From Materials Project: {formula:Bi25O38,spaceGroup:P1,id:mp-766354} |
| RD_221402535645_000 | computation | Reference Data From Materials Project: {formula:Pr(ClO4)3,spaceGroup:P6_3/m,id:mp-29887} |
| RD_221429848232_000 | computation | Reference Data From Materials Project: {formula:Li2VCr(P2O7)2,spaceGroup:P1,id:mp-763857} |
| RD_221430034572_000 | computation | Reference Data From Materials Project: {formula:ZrSO,spaceGroup:P2_13,id:mp-3519} |
| RD_221444683220_000 | computation | Reference Data From Materials Project: {formula:Na2CuAsCO7,spaceGroup:P2_1/m,id:mp-771032} |
| RD_221453198273_000 | computation | Reference Data From Materials Project: {formula:Li5Co5(CuO6)2,spaceGroup:C2,id:mp-766614} |
| RD_221481841477_000 | computation | Reference Data From Materials Project: {formula:LiHoTl2,spaceGroup:Fm-3m,id:mp-862677} |
| RD_221521775230_000 | computation | Reference Data From Materials Project: {formula:Na2CoO3,spaceGroup:C2/c,id:mp-777186} |
| RD_221564051390_000 | computation | Reference Data From Materials Project: {formula:H5ClO6,spaceGroup:P2_12_12_1,id:mp-626228} |
| RD_221593300626_000 | computation | Reference Data From Materials Project: {formula:Ca2MgIn,spaceGroup:Fm-3m,id:mp-867350} |
| RD_221594385576_000 | computation | Reference Data From Materials Project: {formula:Bi2O3,spaceGroup:P2_1/c,id:mp-558953} |
| RD_221606102676_000 | computation | Reference Data From Materials Project: {formula:Li2NiO2F,spaceGroup:Cc,id:mp-764731} |
| RD_221612686662_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-765355} |
| RD_221638023799_000 | computation | Reference Data From Materials Project: {formula:Li2FePO4F,spaceGroup:Pnma,id:mp-776062} |
| RD_221638135249_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_335062571025_000 and ClusterEnergyAndForces_4atom_Si__TE_335062571025_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_221638954920_000 | computation | Reference Data From Materials Project: {formula:Na3MnSiCO7,spaceGroup:P2_1/m,id:mp-772480} |
| RD_221662747725_000 | computation | Reference Data From Materials Project: {formula:ErAu,spaceGroup:Ccmm,id:mp-11243} |
| RD_221671438319_000 | computation | Reference Data From Materials Project: {formula:Tc3Os,spaceGroup:P6_3/mmc,id:mp-862779} |
| RD_221680176704_000 | computation | Reference Data From Materials Project: {formula:DyAl3,spaceGroup:P6_3/mmc,id:mp-864995} |
| RD_221682268562_000 | computation | Reference Data From Materials Project: {formula:EuHfO3,spaceGroup:Pm-3m,id:mp-753781} |
| RD_221686386819_000 | computation | Reference Data From Materials Project: {formula:CrP2H16N3O10,spaceGroup:P2_1/c,id:mp-744997} |
| RD_221694383662_000 | computation | Reference Data From Materials Project: {formula:Mn3Cr2Sb3O16,spaceGroup:Cm,id:mp-775041} |
| RD_221697601615_000 | computation | Reference Data From Materials Project: {formula:CsCrCl3,spaceGroup:P6_3mc,id:mp-610955} |
| RD_221713900389_000 | computation | Reference Data From Materials Project: {formula:MgH10CO8,spaceGroup:P2_1/c,id:mp-695987} |
| RD_221743496553_000 | computation | Reference Data From Materials Project: {formula:BrO2F,spaceGroup:Cc,id:mp-36262} |
| RD_221745781326_000 | computation | Reference Data From Materials Project: {formula:CoH16C4(NO)7,spaceGroup:P2_1/c,id:mp-744418} |
| RD_221752302906_000 | computation | Reference Data From Materials Project: {formula:La6S4N3Cl,spaceGroup:Pmnb,id:mp-555012} |
| RD_221775949892_000 | computation | Reference Data From Materials Project: {formula:Tl2Pb2O7,spaceGroup:Fd-3m,id:mp-755108} |
| RD_221778675727_000 | computation | Reference Data From Materials Project: {formula:Li2SmPCO7,spaceGroup:P2_1/m,id:mp-768193} |
| RD_221808935082_000 | computation | Reference Data From Materials Project: {formula:Li5SbS4,spaceGroup:Pbca,id:mp-776253} |
| RD_221814300466_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P6_3mc,id:mp-28248} |
| RD_221830809668_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(PO4)3,spaceGroup:Cc,id:mp-32024} |
| RD_221843864615_000 | computation | Reference Data From Materials Project: {formula:CoH4(ClO)2,spaceGroup:C2/m,id:mp-25491} |
| RD_221849386790_000 | computation | Reference Data From Materials Project: {formula:Li2AgF5,spaceGroup:P2_1/c,id:mp-758554} |
| RD_221873246318_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571605} |
| RD_221887474853_000 | computation | Reference Data From Materials Project: {formula:Sr2MnGaO5,spaceGroup:I2cm,id:mp-542432} |
| RD_221888982023_000 | computation | Reference Data From Materials Project: {formula:KAs4IO6,spaceGroup:P6/mmm,id:mp-23126} |
| RD_221891963476_000 | computation | Reference Data From Materials Project: {formula:Li3VF5,spaceGroup:Pnma,id:mp-765830} |
| RD_221894225675_000 | computation | AlPd in AFLOW crystal prototype A3B2_hP5_164_ad_d (Al3Ni2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_221894779632_000 | computation | Reference Data From Materials Project: {formula:Li2V(SO4)2,spaceGroup:Pbca,id:mp-762865} |
| RD_221901069092_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_221928869366_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_221954695897_000 | computation | Reference Data From Materials Project: {formula:Li4Co3P4O15,spaceGroup:Pn2_1a,id:mp-778636} |
| RD_222018600342_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P-3m1,id:mp-567483} |
| RD_222029311686_000 | computation | Reference Data From Materials Project: {formula:NbC,spaceGroup:Fm-3m,id:mp-910} |
| RD_222032101411_000 | computation | Reference Data From Materials Project: {formula:LiFe7(OF3)3,spaceGroup:P1,id:mp-778564} |
| RD_222062713721_000 | computation | Reference Data From Materials Project: {formula:LuS,spaceGroup:Fm-3m,id:mp-656} |
| RD_222080285371_000 | computation | Reference Data From Materials Project: {formula:Tb2BaZnO5,spaceGroup:Pmcn,id:mp-18084} |
| RD_222081114899_000 | computation | Reference Data From Materials Project: {formula:ZrFeF6,spaceGroup:R-3,id:mp-608338} |
| RD_222083233694_000 | computation | Reference Data From Materials Project: {formula:Li3MnFe3O8,spaceGroup:C2/m,id:mp-767659} |
| RD_222085318546_000 | computation | Reference Data From Materials Project: {formula:Be2Te7Cl6,spaceGroup:Pnnm,id:mp-30096} |
| RD_222095787789_000 | computation | Reference Data From Materials Project: {formula:Al2Ge(O2F)2,spaceGroup:Pcmn,id:mp-561437} |
| RD_222098179331_000 | computation | Reference Data From Materials Project: {formula:ZrZnNi4,spaceGroup:F-43m,id:mp-11533} |
| RD_222131858344_000 | computation | Reference Data From Materials Project: {formula:Al8(Pb3O7)3,spaceGroup:Pa3,id:mp-13875} |
| RD_222142005057_000 | computation | Reference Data From Materials Project: {formula:B84O11,spaceGroup:P1,id:mp-758800} |
| RD_222143046890_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P1,id:mp-31971} |
| RD_222168544384_000 | computation | Reference Data From Materials Project: {formula:Eu4As3,spaceGroup:I-43d,id:mp-20995} |
| RD_222168682728_000 | computation | Reference Data From Materials Project: {formula:Ce3Si2S8I,spaceGroup:C2/c,id:mp-555409} |
| RD_222179852317_000 | computation | Reference Data From Materials Project: {formula:ZnH6C2(NCl2)2,spaceGroup:P2_1/c,id:mp-698419} |
| RD_222200205234_000 | computation | Reference Data From Materials Project: {formula:Cr2O5F2,spaceGroup:P-42_1c,id:mp-763884} |
| RD_222213854573_000 | computation | Reference Data From Materials Project: {formula:Sr4As3,spaceGroup:Pmcb,id:mp-29424} |
| RD_222221432717_000 | computation | Reference Data From Materials Project: {formula:K3InCl6,spaceGroup:P2_1/c,id:mp-569132} |
| RD_222245238898_000 | computation | Reference Data From Materials Project: {formula:Ti3VO8,spaceGroup:P6_3mc,id:mp-771867} |
| RD_222249947840_000 | computation | Reference Data From Materials Project: {formula:Fe3O4,spaceGroup:Pcmb,id:mp-650112} |
| RD_222259390264_000 | computation | OSi in AFLOW crystal prototype A2B_tP48_114_4e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_222278639885_000 | computation | Reference Data From Materials Project: {formula:NbPO5,spaceGroup:Pnma,id:mp-772125} |
| RD_222285746972_000 | computation | Reference Data From Materials Project: {formula:Li4ZrNb(TeO6)2,spaceGroup:P1,id:mp-756177} |
| RD_222306813882_000 | computation | Reference Data From Materials Project: {formula:CsNdNb2O7,spaceGroup:Pb2_1m,id:mp-554929} |
| RD_222309083160_000 | computation | Reference Data From Materials Project: {formula:IrPbBr,spaceGroup:F-43m,id:mp-631478} |
| RD_222313067844_000 | computation | Reference Data From Materials Project: {formula:P4Se5,spaceGroup:Pc2_1n,id:mp-2447} |
| RD_222321541852_000 | computation | Reference Data From Materials Project: {formula:YHg,spaceGroup:Pm-3m,id:mp-2399} |
| RD_222334170152_000 | computation | Reference Data From Materials Project: {formula:CaCl2,spaceGroup:Pcnb,id:mp-571642} |
| RD_222339192406_000 | computation | Reference Data From Materials Project: {formula:MnSbPt,spaceGroup:F-43m,id:mp-5676} |
| RD_222343441747_000 | computation | Reference Data From Materials Project: {formula:NdZr9O20,spaceGroup:P1,id:mp-674436} |
| RD_222343542512_000 | computation | Reference Data From Materials Project: {formula:BaBi4(BrO3)2,spaceGroup:I4/mmm,id:mp-561172} |
| RD_222410368532_000 | computation | Reference Data From Materials Project: {formula:Cs4Sn2Te7,spaceGroup:C2/c,id:mp-505014} |
| RD_222410660349_000 | computation | Reference Data From Materials Project: {formula:Mg5(HO3)2,spaceGroup:P-3m1,id:mp-30241} |
| RD_222426189352_000 | computation | Reference Data From Materials Project: {formula:Na4Ti11O24,spaceGroup:Cm,id:mp-777965} |
| RD_222450609522_000 | computation | Reference Data From Materials Project: {formula:NbZn16,spaceGroup:Ccmm,id:mp-640041} |
| RD_222479997227_000 | computation | Reference Data From Materials Project: {formula:ZrAlW,spaceGroup:F-43m,id:mp-631503} |
| RD_222482347295_000 | computation | Reference Data From Materials Project: {formula:IrOs2Br,spaceGroup:Fm-3m,id:mp-631480} |
| RD_222489419884_000 | computation | Reference Data From Materials Project: {formula:Li4V3Fe5O16,spaceGroup:Cm,id:mp-772417} |
| RD_222517640940_000 | computation | Re in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_222518636469_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)4,spaceGroup:P2_1/c,id:mp-762823} |
| RD_222542925420_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-624399} |
| RD_222550298426_000 | computation | Reference Data From Materials Project: {formula:OsF5,spaceGroup:P2_1/c,id:mp-540830} |
| RD_222555964955_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4/mcc,id:mp-600006} |
| RD_222558372857_000 | computation | Reference Data From Materials Project: {formula:Nd2TeO2,spaceGroup:I4/mmm,id:mp-5459} |
| RD_222569791107_000 | computation | Reference Data From Materials Project: {formula:V2CrOs,spaceGroup:Fm-3m,id:mp-865485} |
| RD_222633418044_000 | computation | Reference Data From Materials Project: {formula:KNaSO4,spaceGroup:P-3m1,id:mp-555552} |
| RD_222645446038_000 | computation | Reference Data From Materials Project: {formula:AgH9C7S2(OF)4,spaceGroup:P-1,id:mp-555250} |
| RD_222686834896_000 | computation | Reference Data From Materials Project: {formula:La3Fe2S7,spaceGroup:P6_3,id:mp-675895} |
| RD_222694040030_000 | computation | Reference Data From Materials Project: {formula:SbCl3,spaceGroup:Pbnm,id:mp-22872} |
| RD_222708427908_000 | computation | Reference Data From Materials Project: {formula:Li2BSeO4,spaceGroup:P2_1/c,id:mp-770832} |
| RD_222752517679_000 | computation | Reference Data From Materials Project: {formula:Gd2O3,spaceGroup:Pn-3m,id:mp-684585} |
| RD_222753108621_000 | computation | Reference Data From Materials Project: {formula:TbAlO3,spaceGroup:Pbnm,id:mp-4434} |
| RD_222761302374_000 | computation | Reference Data From Materials Project: {formula:DyAlNi,spaceGroup:P-62m,id:mp-3053} |
| RD_222778960842_000 | computation | Reference Data From Materials Project: {formula:InGaTe2,spaceGroup:I4/mcm,id:mp-20408} |
| RD_222783438383_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_222791942542_000 | computation | Reference Data From Materials Project: {formula:Ti3H2O7,spaceGroup:Cm,id:mp-626550} |
| RD_222848210671_000 | computation | Reference Data From Materials Project: {formula:Ta2Be,spaceGroup:I4/mcm,id:mp-11278} |
| RD_222880289499_000 | computation | Reference Data From Materials Project: {formula:Mo15Se19,spaceGroup:P6_3/m,id:mp-570170} |
| RD_222891139122_000 | computation | Reference Data From Materials Project: {formula:Mg2AgPt,spaceGroup:Fm-3m,id:mp-864932} |
| RD_222891206398_000 | computation | Reference Data From Materials Project: {formula:MnFeCo(PO4)3,spaceGroup:Pm,id:mp-764739} |
| RD_222898623773_000 | computation | Reference Data From Materials Project: {formula:Cu(TeO3)4,spaceGroup:P1,id:mp-756573} |
| RD_222915278630_000 | computation | Reference Data From Materials Project: {formula:BaPr2CoS5,spaceGroup:I4/mcm,id:mp-16451} |
| RD_222970507198_000 | computation | Reference Data From Materials Project: {formula:CaMgPb,spaceGroup:Pnma,id:mp-861738} |
| RD_222975025018_000 | computation | Reference Data From Materials Project: {formula:Rb9Fe2S7,spaceGroup:P2_13,id:mp-14890} |
| RD_222980065862_000 | computation | Reference Data From Materials Project: {formula:Ca2MnAs2(H2O5)2,spaceGroup:P2_1/c,id:mp-25700} |
| RD_222984943341_000 | computation | Reference Data From Materials Project: {formula:Pb7(ClF6)2,spaceGroup:P-6,id:mp-27581} |
| RD_223047511424_000 | computation | Reference Data From Materials Project: {formula:ThPbAu2,spaceGroup:Fm-3m,id:mp-867418} |
| RD_223058481847_000 | computation | Reference Data From Materials Project: {formula:K2TcCl6,spaceGroup:Fm-3m,id:mp-27632} |
| RD_223074274135_000 | computation | Reference Data From Materials Project: {formula:Y(HO)3,spaceGroup:P6_3,id:mp-625677} |
| RD_223080705287_000 | computation | Reference Data From Materials Project: {formula:CuMoO4,spaceGroup:P-1,id:mp-561371} |
| RD_223095767803_000 | computation | Reference Data From Materials Project: {formula:Ba2VN3,spaceGroup:Cmce,id:mp-17696} |
| RD_223104974353_000 | computation | CoPt in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_223105146247_000 | computation | Reference Data From Materials Project: {formula:Na7Al2Sb5,spaceGroup:P2_1/m,id:mp-28267} |
| RD_223112778486_000 | computation | Reference Data From Materials Project: {formula:LiF,spaceGroup:Fm-3m,id:mp-1138} |
| RD_223118955326_000 | computation | Reference Data From Materials Project: {formula:CsCrH18Br2N6(ClO4)2,spaceGroup:R-3,id:mp-25512} |
| RD_223137263388_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-780334} |
| RD_223138907868_000 | computation | Reference Data From Materials Project: {formula:CdO,spaceGroup:P6_3mc,id:mp-13119} |
| RD_223139751951_000 | computation | Reference Data From Materials Project: {formula:SmTiGe,spaceGroup:I4/mmm,id:mp-10454} |
| RD_223162262052_000 | computation | Reference Data From Materials Project: {formula:Nb2PS10,spaceGroup:P22_12_1,id:mp-648932} |
| RD_223182842370_000 | computation | Reference Data From Materials Project: {formula:KCrCuF6,spaceGroup:P2_1/c,id:mp-559305} |
| RD_223187642734_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:Cc,id:mp-344} |
| RD_223189308055_000 | computation | Reference Data From Materials Project: {formula:LiSbO3,spaceGroup:C2/m,id:mp-756951} |
| RD_223197093851_000 | computation | Reference Data From Materials Project: {formula:LiTiCrO4,spaceGroup:Ibmm,id:mp-771738} |
| RD_223248024815_000 | computation | Reference Data From Materials Project: {formula:Na6Bi2B4AsO16,spaceGroup:Fd3,id:mp-780412} |
| RD_223253086531_000 | computation | Reference Data From Materials Project: {formula:Li2MgPb,spaceGroup:Fm-3m,id:mp-30758} |
| RD_223266628173_000 | computation | Reference Data From Materials Project: {formula:BaSe2O5,spaceGroup:P2_1/c,id:mp-28536} |
| RD_223276746084_000 | computation | Reference Data From Materials Project: {formula:La4Mn5(Si2O11)2,spaceGroup:C2/m,id:mp-555663} |
| RD_223278749691_000 | computation | Reference Data From Materials Project: {formula:KSmH4(N2O7)2,spaceGroup:Pna2_1,id:mp-759030} |
| RD_223312460432_000 | computation | Reference Data From Materials Project: {formula:TcNiW,spaceGroup:F-43m,id:mp-631523} |
| RD_223327646284_000 | computation | Reference Data From Materials Project: {formula:NaCuO,spaceGroup:I4/mmm,id:mp-7469} |
| RD_223333109764_000 | computation | Reference Data From Materials Project: {formula:Ta2Sn2O7,spaceGroup:Fd-3m,id:mp-3593} |
| RD_223345774184_000 | computation | Reference Data From Materials Project: {formula:CsClO4,spaceGroup:Pmcn,id:mp-30206} |
| RD_223347832692_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2(PO4)3,spaceGroup:C2,id:mp-758393} |
| RD_223360923171_000 | computation | Reference Data From Materials Project: {formula:RbHO,spaceGroup:P2_1,id:mp-626721} |
| RD_223366942068_000 | computation | In in AFLOW crystal prototype A_tI2_139_a (In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_223394339711_000 | computation | Reference Data From Materials Project: {formula:Pu2Ni17,spaceGroup:P6_3/mmc,id:mp-567327} |
| RD_223401603388_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P2_1/m,id:mp-25528} |
| RD_223410924948_000 | computation | Reference Data From Materials Project: {formula:KBe(H2N)3,spaceGroup:Pcab,id:mp-24355} |
| RD_223412123192_000 | computation | Reference Data From Materials Project: {formula:Ca2BiAsO6,spaceGroup:Ccm2_1,id:mp-557070} |
| RD_223428164163_000 | computation | Reference Data From Materials Project: {formula:Hg2H12C4I5N,spaceGroup:Pcab,id:mp-605752} |
| RD_223436199496_000 | computation | Reference Data From Materials Project: {formula:Sm5AgSe8,spaceGroup:I-4,id:mp-38805} |
| RD_223450372911_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571603} |
| RD_223457808910_000 | computation | Reference Data From Materials Project: {formula:Mn2CoSb,spaceGroup:F-43m,id:mp-13085} |
| RD_223478281256_000 | computation | BHf in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_223481705722_000 | computation | Reference Data From Materials Project: {formula:MoP2O7,spaceGroup:P2_1/c,id:mp-32065} |
| RD_223504218097_000 | computation | Reference Data From Materials Project: {formula:Na5BiO5,spaceGroup:C2/m,id:mp-760400} |
| RD_223506957153_000 | computation | Reference Data From Materials Project: {formula:DyAs,spaceGroup:Fm-3m,id:mp-2627} |
| RD_223509539235_000 | computation | Reference Data From Materials Project: {formula:TiRe2W,spaceGroup:Fm-3m,id:mp-865664} |
| RD_223520779560_000 | computation | Reference Data From Materials Project: {formula:AsH2C2NCl2O,spaceGroup:Cmce,id:mp-690847} |
| RD_223527016966_000 | computation | Reference Data From Materials Project: {formula:YMgCu4,spaceGroup:F-43m,id:mp-13172} |
| RD_223545805093_000 | computation | Reference Data From Materials Project: {formula:SmMgAg2,spaceGroup:Fm-3m,id:mp-867862} |
| RD_223550441050_000 | computation | Reference Data From Materials Project: {formula:VOF3,spaceGroup:P-42_1m,id:mp-764274} |
| RD_223568521929_000 | computation | Reference Data From Materials Project: {formula:YbSi2,spaceGroup:P6/mmm,id:mp-1671} |
| RD_223588135648_000 | computation | Reference Data From Materials Project: {formula:Er(MnGe)6,spaceGroup:P6/mmm,id:mp-3453} |
| RD_223591034955_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_223687345254_000 | computation | Reference Data From Materials Project: {formula:SnF4,spaceGroup:I4/mmm,id:mp-2706} |
| RD_223689568921_000 | computation | Reference Data From Materials Project: {formula:HfCoSb,spaceGroup:F-43m,id:mp-571185} |
| RD_223696800114_000 | computation | AuCu in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_223716870240_000 | computation | Reference Data From Materials Project: {formula:Ho2Ge2O7,spaceGroup:Fd-3m,id:mp-753692} |
| RD_223722642932_000 | computation | Reference Data From Materials Project: {formula:SmZrF7,spaceGroup:P2_1/c,id:mp-18506} |
| RD_223733840353_000 | computation | Reference Data From Materials Project: {formula:EuSiO3,spaceGroup:Pm-3m,id:mp-866030} |
| RD_223737325619_000 | computation | Reference Data From Materials Project: {formula:RbSi,spaceGroup:P-43n,id:mp-1074} |
| RD_223738882374_000 | computation | Reference Data From Materials Project: {formula:TiSe2,spaceGroup:P-3m1,id:mp-2194} |
| RD_223747906839_000 | computation | Reference Data From Materials Project: {formula:Al6ZnP4(H4O7)4,spaceGroup:P-1,id:mp-686801} |
| RD_223749194203_000 | computation | Reference Data From Materials Project: {formula:MgGaAg2,spaceGroup:Fm-3m,id:mp-865183} |
| RD_223753635519_000 | computation | Reference Data From Materials Project: {formula:Y6Fe16O,spaceGroup:Im-3m,id:mp-540605} |
| RD_223796112561_000 | computation | FeO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_223804670058_000 | computation | Reference Data From Materials Project: {formula:CeGa2,spaceGroup:P6/mmm,id:mp-2209} |
| RD_223819048247_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 7 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_7atom_Si__TE_736064079559_000 and ClusterEnergyAndForces_7atom_Si__TE_736064079559_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_223819900635_000 | computation | Reference Data From Materials Project: {formula:U3Te4,spaceGroup:I-43d,id:mp-20520} |
| RD_223832428093_000 | computation | Reference Data From Materials Project: {formula:Li3Ti(CoO2)4,spaceGroup:C2/m,id:mp-771086} |
| RD_223835516179_000 | computation | Reference Data From Materials Project: {formula:LiCrPO5,spaceGroup:C2/c,id:mp-778899} |
| RD_223840083367_000 | computation | Reference Data From Materials Project: {formula:Na5TaO5,spaceGroup:C2/c,id:mp-8957} |
| RD_223840730906_000 | computation | AlNi in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_223844306389_000 | computation | Reference Data From Materials Project: {formula:LiZn2Pt,spaceGroup:Fm-3m,id:mp-867251} |
| RD_223847761700_000 | computation | Reference Data From Materials Project: {formula:KVH4O7,spaceGroup:P1,id:mp-744674} |
| RD_223854370360_000 | computation | Reference Data From Materials Project: {formula:PrMgNi4,spaceGroup:F-43m,id:mp-13436} |
| RD_223886789322_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-765214} |
| RD_223912832357_000 | computation | Reference Data From Materials Project: {formula:Na3P,spaceGroup:P6_3/mmc,id:mp-1598} |
| RD_223925697509_000 | computation | Reference Data From Materials Project: {formula:Zr2Fe,spaceGroup:I4/mcm,id:mp-1159} |
| RD_223942284021_000 | computation | Reference Data From Materials Project: {formula:Fe3O4,spaceGroup:Fd-3m,id:mp-19306} |
| RD_223944625061_000 | computation | Reference Data From Materials Project: {formula:SeO2,spaceGroup:Pmcb,id:mp-638005} |
| RD_223960407510_000 | computation | Reference Data From Materials Project: {formula:ZrVP,spaceGroup:Pmnb,id:mp-22302} |
| RD_223962297385_000 | computation | Reference Data From Materials Project: {formula:MnVRu2,spaceGroup:Fm-3m,id:mp-864983} |
| RD_223968176816_000 | computation | Reference Data From Materials Project: {formula:Gd3CuSnS7,spaceGroup:P6_3,id:mp-556782} |
| RD_223972047860_000 | computation | Reference Data From Materials Project: {formula:Cs5Te3H4NCl18,spaceGroup:P3m1,id:mp-682548} |
| RD_223976823552_000 | computation | Reference Data From Materials Project: {formula:KBiF4,spaceGroup:Cm,id:mp-676778} |
| RD_224010303623_000 | computation | Reference Data From Materials Project: {formula:PmCu3,spaceGroup:P6_3/mmc,id:mp-863677} |
| RD_224011859209_000 | computation | Reference Data From Materials Project: {formula:Fe5(O4F)2,spaceGroup:P1,id:mp-780514} |
| RD_224023516815_000 | computation | Reference Data From Materials Project: {formula:Hf2S,spaceGroup:P6_3/mmc,id:mp-10000} |
| RD_224024205679_000 | computation | Reference Data From Materials Project: {formula:YTiGe,spaceGroup:P4/nmm,id:mp-5042} |
| RD_224078173246_000 | computation | Reference Data From Materials Project: {formula:V3(O2F)2,spaceGroup:P1,id:mp-849686} |
| RD_224098937183_000 | computation | Reference Data From Materials Project: {formula:S2N2Cl,spaceGroup:P2_1/c,id:mp-29067} |
| RD_224102894027_000 | computation | Reference Data From Materials Project: {formula:Sr2HoGaCu2O7,spaceGroup:I2cm,id:mp-541325} |
| RD_224115017500_000 | computation | Reference Data From Materials Project: {formula:Ba2CaCu2HgO6,spaceGroup:P4/mmm,id:mp-6879} |
| RD_224136651833_000 | computation | Reference Data From Materials Project: {formula:Y5Mg8Cu5,spaceGroup:Pmcm,id:mp-646125} |
| RD_224149178689_000 | computation | Reference Data From Materials Project: {formula:Eu(Na5Sn6)2,spaceGroup:I-43m,id:mp-638558} |
| RD_224154541555_000 | computation | Reference Data From Materials Project: {formula:K2CrSO7,spaceGroup:P2_1/c,id:mp-565687} |
| RD_224155048916_000 | computation | Reference Data From Materials Project: {formula:LiCo(PO3)4,spaceGroup:Pbcn,id:mp-540495} |
| RD_224160057636_000 | computation | Reference Data From Materials Project: {formula:Mn2NiO4,spaceGroup:Imma,id:mp-36843} |
| RD_224165574845_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:Cc,id:mp-769439} |
| RD_224166552267_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3O5F3,spaceGroup:P1,id:mp-767119} |
| RD_224202308157_000 | computation | ClK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_224203562259_000 | computation | Reference Data From Materials Project: {formula:ZnCo3C,spaceGroup:Pm-3m,id:mp-10271} |
| RD_224227048907_000 | computation | Reference Data From Materials Project: {formula:CaO2,spaceGroup:I4/mmm,id:mp-634859} |
| RD_224227232235_000 | computation | Reference Data From Materials Project: {formula:MnHC3O4,spaceGroup:P-3,id:mp-746778} |
| RD_224228939753_000 | computation | Reference Data From Materials Project: {formula:BaNaH3Pd,spaceGroup:P6_3/mmc,id:mp-862693} |
| RD_224230831759_000 | computation | Reference Data From Materials Project: {formula:Li15Cr2N9,spaceGroup:Pna2_1,id:mp-530262} |
| RD_224235479913_000 | computation | Reference Data From Materials Project: {formula:LiCoAs,spaceGroup:P4/nmm,id:mp-20698} |
| RD_224235678423_000 | computation | Reference Data From Materials Project: {formula:Cs3V2Cl9,spaceGroup:P6_3/mmc,id:mp-541084} |
| RD_224246907859_000 | computation | AlO in AFLOW crystal prototype A2B3_oP20_60_d_cd (Rh2S3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_224247598251_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_224268815586_000 | computation | Reference Data From Materials Project: {formula:OsO4,spaceGroup:C2/c,id:mp-540783} |
| RD_224298054630_000 | computation | Reference Data From Materials Project: {formula:TeRuPb,spaceGroup:F-43m,id:mp-631365} |
| RD_224298891760_000 | computation | Reference Data From Materials Project: {formula:SiCl2O,spaceGroup:P-1,id:mp-23563} |
| RD_224303501199_000 | computation | Reference Data From Materials Project: {formula:Fe7(P2O7)4,spaceGroup:C222_1,id:mp-650224} |
| RD_224347268721_000 | computation | Reference Data From Materials Project: {formula:LiVFeP2(HO5)2,spaceGroup:P1,id:mp-765068} |
| RD_224359919429_000 | computation | Reference Data From Materials Project: {formula:BaBiBS4,spaceGroup:C2/m,id:mp-861618} |
| RD_224376555106_000 | computation | Reference Data From Materials Project: {formula:YbIn2,spaceGroup:P6_3/mmc,id:mp-568058} |
| RD_224380211869_000 | computation | Reference Data From Materials Project: {formula:Li2Co(NiO3)2,spaceGroup:C2ce,id:mp-761662} |
| RD_224381961260_000 | computation | Reference Data From Materials Project: {formula:Mn3(SiTe3)2,spaceGroup:P-31c,id:mp-675570} |
| RD_224403993778_000 | computation | Reference Data From Materials Project: {formula:CsTi(NbCl3)6,spaceGroup:P-31c,id:mp-778180} |
| RD_224416090232_000 | computation | Reference Data From Materials Project: {formula:ScHgW2,spaceGroup:Fm-3m,id:mp-631325} |
| RD_224434417750_000 | computation | Reference Data From Materials Project: {formula:LaCO3F,spaceGroup:P-62m,id:mp-638731} |
| RD_224446537222_000 | computation | Reference Data From Materials Project: {formula:Li4NbTe2WO12,spaceGroup:P1,id:mp-763988} |
| RD_224478487980_000 | computation | Reference Data From Materials Project: {formula:SrTaNO2,spaceGroup:C2,id:mp-780671} |
| RD_224480169798_000 | computation | Reference Data From Materials Project: {formula:Tm4Mo4O11,spaceGroup:Pmcb,id:mp-559398} |
| RD_224481231074_000 | computation | Reference Data From Materials Project: {formula:Li17Nb20O60,spaceGroup:P1,id:mp-686160} |
| RD_224496156597_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_224496407371_000 | computation | Reference Data From Materials Project: {formula:RbK2BiSe3,spaceGroup:P2_13,id:mp-621964} |
| RD_224496594806_000 | computation | Reference Data From Materials Project: {formula:Fe5O3F7,spaceGroup:P1,id:mp-775262} |
| RD_224497037835_000 | computation | Reference Data From Materials Project: {formula:CeBiAu2,spaceGroup:Fm-3m,id:mp-861888} |
| RD_224505486536_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 64-atom simple hexagonal unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_974344497067_000 and TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_974344497067_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 6 x 6 x 6 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 108 irredundant k-points). |
| RD_224533531793_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3(BO3)3,spaceGroup:P1,id:mp-763226} |
| RD_224546776382_000 | computation | Reference Data From Materials Project: {formula:Cu2O3,spaceGroup:Ia3,id:mp-771359} |
| RD_224579367909_000 | computation | Reference Data From Materials Project: {formula:Mn6Al31Ni2,spaceGroup:Cmcm,id:mp-30179} |
| RD_224580624902_000 | computation | Reference Data From Materials Project: {formula:SrInHg2,spaceGroup:Fm-3m,id:mp-867173} |
| RD_224582241808_000 | computation | FeW in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_224586481497_000 | computation | Reference Data From Materials Project: {formula:CaGePt,spaceGroup:Pmnb,id:mp-31153} |
| RD_224628222693_000 | computation | Reference Data From Materials Project: {formula:AlIr,spaceGroup:Pm-3m,id:mp-1885} |
| RD_224633866558_000 | computation | Reference Data From Materials Project: {formula:K2U7O22,spaceGroup:Pcma,id:mp-540610} |
| RD_224637124828_000 | computation | Reference Data From Materials Project: {formula:Ti3V2Fe(PO4)6,spaceGroup:R3,id:mp-762389} |
| RD_224658188439_000 | computation | Reference Data From Materials Project: {formula:GdRh,spaceGroup:Pm-3m,id:mp-1742} |
| RD_224670317075_000 | computation | Reference Data From Materials Project: {formula:LiV4OF11,spaceGroup:P1,id:mp-778629} |
| RD_224676175328_000 | computation | Reference Data From Materials Project: {formula:Li10Fe2Co3Ni3O16,spaceGroup:P1,id:mp-780632} |
| RD_224682887894_000 | computation | Reference Data From Materials Project: {formula:CsVP2O7,spaceGroup:P2_1/c,id:mp-652774} |
| RD_224698965388_000 | computation | Reference Data From Materials Project: {formula:Li8NbS6,spaceGroup:R-3,id:mp-754227} |
| RD_224711239348_000 | computation | FeSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_224718491149_000 | computation | Reference Data From Materials Project: {formula:Li6MnO6,spaceGroup:R-3,id:mp-763687} |
| RD_224726536998_000 | computation | Reference Data From Materials Project: {formula:Tl3Ir(NO2)6,spaceGroup:Fm-3m,id:mp-20116} |
| RD_224734360692_000 | computation | Reference Data From Materials Project: {formula:BaCeC2O6F,spaceGroup:R-3m,id:mp-649933} |
| RD_224746902302_000 | computation | Reference Data From Materials Project: {formula:LiCo2OF3,spaceGroup:R3m,id:mp-765718} |
| RD_224778479938_000 | computation | Reference Data From Materials Project: {formula:ErGaRh2,spaceGroup:Fm-3m,id:mp-863711} |
| RD_224786600696_000 | computation | Reference Data From Materials Project: {formula:KCl,spaceGroup:Fm-3m,id:mp-23193} |
| RD_224792740812_000 | computation | Reference Data From Materials Project: {formula:NaAuC2,spaceGroup:P4/mmm,id:mp-10422} |
| RD_224795522854_000 | computation | Reference Data From Materials Project: {formula:NaPb,spaceGroup:I4_1/acd,id:mp-30792} |
| RD_224819919821_000 | computation | Reference Data From Materials Project: {formula:Sc3Ga2,spaceGroup:I4/mcm,id:mp-30666} |
| RD_224831362812_000 | computation | Reference Data From Materials Project: {formula:CuSe,spaceGroup:P6_3/mmc,id:mp-488} |
| RD_224850074635_000 | computation | Reference Data From Materials Project: {formula:Sr(H8O5)2,spaceGroup:P1,id:mp-625860} |
| RD_224873115592_000 | computation | Reference Data From Materials Project: {formula:H2SeO3,spaceGroup:P2_12_12_1,id:mp-27996} |
| RD_224879653579_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P1,id:mp-770054} |
| RD_224880700556_000 | computation | Reference Data From Materials Project: {formula:Pr6Si4S17,spaceGroup:P-1,id:mp-559955} |
| RD_224881240635_000 | computation | Reference Data From Materials Project: {formula:PrAl,spaceGroup:Pm-3m,id:mp-10902} |
| RD_224886314198_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570410} |
| RD_224890725304_000 | computation | Reference Data From Materials Project: {formula:ScB2C,spaceGroup:P4_2/mbc,id:mp-8597} |
| RD_224891047911_000 | computation | Reference Data From Materials Project: {formula:Li9(NbS2)14,spaceGroup:P-1,id:mp-767218} |
| RD_224911331715_000 | computation | Reference Data From Materials Project: {formula:MgCoO3,spaceGroup:Pbnm,id:mp-769896} |
| RD_224918518583_000 | computation | Reference Data From Materials Project: {formula:Er(Al3Ni)3,spaceGroup:R32,id:mp-571253} |
| RD_224922204431_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:P4_2/mnm,id:mp-13151} |
| RD_224930086162_000 | computation | Reference Data From Materials Project: {formula:LaCd2,spaceGroup:P6/mmm,id:mp-12055} |
| RD_224943990248_000 | computation | Reference Data From Materials Project: {formula:Mn3CrCo2(PO4)6,spaceGroup:R3,id:mp-762512} |
| RD_224947330319_000 | computation | Reference Data From Materials Project: {formula:TaGe2,spaceGroup:P6_222,id:mp-7558} |
| RD_224965618129_000 | computation | Reference Data From Materials Project: {formula:Dy3InC,spaceGroup:Pm-3m,id:mp-19881} |
| RD_224975757165_000 | computation | Reference Data From Materials Project: {formula:Li3Mn5(NiO6)2,spaceGroup:P1,id:mp-762753} |
| RD_225005048013_000 | computation | Reference Data From Materials Project: {formula:Ag5(PbO3)2,spaceGroup:P31m,id:mp-555565} |
| RD_225008689575_000 | computation | Reference Data From Materials Project: {formula:TeHO3,spaceGroup:Pc,id:mp-625856} |
| RD_225009396774_000 | computation | Reference Data From Materials Project: {formula:RbCdBr3,spaceGroup:Pmnb,id:mp-27400} |
| RD_225026772024_000 | computation | Reference Data From Materials Project: {formula:Er2Co12P7,spaceGroup:P-6,id:mp-7788} |
| RD_225029463065_000 | computation | Reference Data From Materials Project: {formula:Mn2O3F,spaceGroup:C2mm,id:mp-764913} |
| RD_225051660104_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Pb2_1a,id:mp-762587} |
| RD_225094496489_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_225102483294_000 | computation | Reference Data From Materials Project: {formula:Li2NiBO4,spaceGroup:C222_1,id:mp-769685} |
| RD_225139879350_000 | computation | Reference Data From Materials Project: {formula:CoAg3(CN)6,spaceGroup:P-31m,id:mp-6573} |
| RD_225152699425_000 | computation | Reference Data From Materials Project: {formula:KMnH2OF4,spaceGroup:C2/c,id:mp-541666} |
| RD_225177511164_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:P1,id:mp-779993} |
| RD_225187750326_000 | computation | Reference Data From Materials Project: {formula:Li4V2Si(PO6)2,spaceGroup:P1,id:mp-778895} |
| RD_225192583050_000 | computation | Reference Data From Materials Project: {formula:SrLa2Cl8,spaceGroup:I-4,id:mp-755892} |
| RD_225203114936_000 | computation | Reference Data From Materials Project: {formula:Sr(CuGe)2,spaceGroup:I4/mmm,id:mp-3241} |
| RD_225219551057_000 | computation | Reference Data From Materials Project: {formula:WOF4,spaceGroup:C2/m,id:mp-540636} |
| RD_225246588685_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:P6_1,id:mp-766623} |
| RD_225290632149_000 | computation | Reference Data From Materials Project: {formula:SrLa2Cl8,spaceGroup:C2/m,id:mp-753651} |
| RD_225301111531_000 | computation | Reference Data From Materials Project: {formula:LaZn4,spaceGroup:Ccmm,id:mp-861620} |
| RD_225316959243_000 | computation | Reference Data From Materials Project: {formula:Ga3NO3,spaceGroup:P-6,id:mp-754929} |
| RD_225317109970_000 | computation | Reference Data From Materials Project: {formula:NaMoO2,spaceGroup:R-3m,id:mp-578618} |
| RD_225327291519_000 | computation | Reference Data From Materials Project: {formula:Sr2HfO4,spaceGroup:P4_2/ncm,id:mp-754761} |
| RD_225335736184_000 | computation | Reference Data From Materials Project: {formula:WS2,spaceGroup:P6_3/mmc,id:mp-224} |
| RD_225338927551_000 | computation | Reference Data From Materials Project: {formula:Ba7(Al3Te8)2,spaceGroup:P1,id:mp-676990} |
| RD_225348995536_000 | computation | Reference Data From Materials Project: {formula:Li2Zr7Fe(PO4)12,spaceGroup:P1,id:mp-763782} |
| RD_225352479119_000 | computation | Reference Data From Materials Project: {formula:Ti,spaceGroup:Fm-3m,id:mp-6985} |
| RD_225402876157_000 | computation | Reference Data From Materials Project: {formula:CsNdO2,spaceGroup:P6_3/mmc,id:mp-553308} |
| RD_225423019507_000 | computation | Reference Data From Materials Project: {formula:Ba3Ti3(BO6)2,spaceGroup:P-62m,id:mp-11772} |
| RD_225423099478_000 | computation | Reference Data From Materials Project: {formula:EuClF,spaceGroup:P4/nmm,id:mp-556382} |
| RD_225435245490_000 | computation | Reference Data From Materials Project: {formula:Li2InRh,spaceGroup:F-43m,id:mp-31442} |
| RD_225453694020_000 | computation | Reference Data From Materials Project: {formula:LiNbPO5,spaceGroup:C2,id:mp-757505} |
| RD_225470581351_000 | computation | Reference Data From Materials Project: {formula:Rb4CeH12C3O17,spaceGroup:P-1,id:mp-605125} |
| RD_225497399543_000 | computation | Reference Data From Materials Project: {formula:MgCu2,spaceGroup:Fd-3m,id:mp-1038} |
| RD_225504198105_000 | computation | Reference Data From Materials Project: {formula:BNCl2,spaceGroup:R3,id:mp-23045} |
| RD_225572250790_000 | computation | Reference Data From Materials Project: {formula:Dy3Co29(Si2B5)2,spaceGroup:P4/nmm,id:mp-758934} |
| RD_225578287837_000 | computation | Reference Data From Materials Project: {formula:FeSNO,spaceGroup:P2_1/c,id:mp-622785} |
| RD_225583985289_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:P6_3/m,id:mp-770174} |
| RD_225588263582_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_851933833141_000 and ClusterEnergyAndForces_4atom_Si__TE_851933833141_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_225601300245_000 | computation | Reference Data From Materials Project: {formula:Ge7H8N2O15,spaceGroup:C2/c,id:mp-867528} |
| RD_225624334443_000 | computation | Reference Data From Materials Project: {formula:SrV2CuO7,spaceGroup:Pmcn,id:mp-504871} |
| RD_225630225425_000 | computation | Reference Data From Materials Project: {formula:BaCrO3,spaceGroup:P6_3/mmc,id:mp-19271} |
| RD_225650836781_000 | computation | Reference Data From Materials Project: {formula:V2Cu3O8,spaceGroup:P-1,id:mp-504747} |
| RD_225662123060_000 | computation | Reference Data From Materials Project: {formula:SiRu,spaceGroup:P2_13,id:mp-189} |
| RD_225674090988_000 | computation | Reference Data From Materials Project: {formula:LiTiO2,spaceGroup:P6_3mc,id:mp-755000} |
| RD_225688476596_000 | computation | Reference Data From Materials Project: {formula:Ca2Fe2O5,spaceGroup:Pnam,id:mp-25750} |
| RD_225697201224_000 | computation | Reference Data From Materials Project: {formula:RbAg3S2,spaceGroup:C2/m,id:mp-20104} |
| RD_225700072292_000 | computation | Reference Data From Materials Project: {formula:Li2CrSiO4,spaceGroup:Pmnb,id:mp-762316} |
| RD_225716606441_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P-1,id:mp-781694} |
| RD_225725226521_000 | computation | Reference Data From Materials Project: {formula:Mg3Ti9O20,spaceGroup:Cm,id:mp-762447} |
| RD_225730223663_000 | computation | Reference Data From Materials Project: {formula:Fe4O7F,spaceGroup:Cm,id:mp-780858} |
| RD_225732621639_000 | computation | Reference Data From Materials Project: {formula:TlAg3Te2,spaceGroup:Cmmm,id:mp-8925} |
| RD_225739629462_000 | computation | Reference Data From Materials Project: {formula:SnClF,spaceGroup:Pmnb,id:mp-27373} |
| RD_225752894189_000 | computation | Ag 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_225769210412_000 | computation | Reference Data From Materials Project: {formula:CaCdPd2,spaceGroup:Fm-3m,id:mp-866279} |
| RD_225779631814_000 | computation | Reference Data From Materials Project: {formula:ScTlRh2,spaceGroup:Fm-3m,id:mp-867881} |
| RD_225806227335_000 | computation | Reference Data From Materials Project: {formula:SrMg,spaceGroup:Pm-3m,id:mp-2564} |
| RD_225826519486_000 | computation | Reference Data From Materials Project: {formula:NdCu5,spaceGroup:P6/mmm,id:mp-1140} |
| RD_225826537825_000 | computation | Nd 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_225846521737_000 | computation | Reference Data From Materials Project: {formula:Li2FeSiO4,spaceGroup:P2_1/c,id:mp-762554} |
| RD_225862491722_000 | computation | Reference Data From Materials Project: {formula:Tm2Se3,spaceGroup:I-42d,id:mp-32850} |
| RD_225864035266_000 | computation | Reference Data From Materials Project: {formula:AgClO3,spaceGroup:I4/m,id:mp-27941} |
| RD_225883869330_000 | computation | Reference Data From Materials Project: {formula:NaFe2O3,spaceGroup:P-3m1,id:mp-18728} |
| RD_225898368802_000 | computation | Reference Data From Materials Project: {formula:Li4Ni3O6F,spaceGroup:C2/m,id:mp-764986} |
| RD_225902303768_000 | computation | Reference Data From Materials Project: {formula:NdP,spaceGroup:Fm-3m,id:mp-2823} |
| RD_225927404908_000 | computation | Reference Data From Materials Project: {formula:CuPO4,spaceGroup:I-4,id:mp-540284} |
| RD_225967955516_000 | computation | Reference Data From Materials Project: {formula:Nb3Ga,spaceGroup:Pm-3n,id:mp-2670} |
| RD_225981913327_000 | computation | Reference Data From Materials Project: {formula:Li2AlPt,spaceGroup:F-43m,id:mp-30818} |
| RD_225984875303_000 | computation | Reference Data From Materials Project: {formula:NbAs,spaceGroup:I4_1md,id:mp-2059} |
| RD_225990829332_000 | computation | Reference Data From Materials Project: {formula:Zn3As2,spaceGroup:P4_2/nbc,id:mp-680580} |
| RD_225995538955_000 | computation | Reference Data From Materials Project: {formula:KNaZnO2,spaceGroup:C2/c,id:mp-557183} |
| RD_226002814894_000 | computation | Reference Data From Materials Project: {formula:Na2Nd2Ti3O10,spaceGroup:I4/mmm,id:mp-6119} |
| RD_226017291133_000 | computation | Reference Data From Materials Project: {formula:YbK2Sn(PO4)3,spaceGroup:P2_13,id:mp-677714} |
| RD_226023712237_000 | computation | Reference Data From Materials Project: {formula:TbOF,spaceGroup:C2/m,id:mp-634979} |
| RD_226041998845_000 | computation | Reference Data From Materials Project: {formula:Cs2TeI6,spaceGroup:Fm-3m,id:mp-540957} |
| RD_226042348391_000 | computation | Reference Data From Materials Project: {formula:NiS,spaceGroup:P6_3/mmc,id:mp-594} |
| RD_226073909165_000 | computation | Reference Data From Materials Project: {formula:TmAu3,spaceGroup:Pnmm,id:mp-568247} |
| RD_226083063025_000 | computation | Reference Data From Materials Project: {formula:BaPb2IF5,spaceGroup:P4/nmm,id:mp-554245} |
| RD_226095013593_000 | computation | Reference Data From Materials Project: {formula:ErSbPt,spaceGroup:F-43m,id:mp-16329} |
| RD_226121681822_000 | computation | Reference Data From Materials Project: {formula:YbLiPb,spaceGroup:P-6m2,id:mp-21242} |
| RD_226137416646_000 | computation | Reference Data From Materials Project: {formula:SrPrCuSe3,spaceGroup:Pmnb,id:mp-17660} |
| RD_226142768868_000 | computation | Reference Data From Materials Project: {formula:Ba3Nb6(Si2O13)2,spaceGroup:P-62m,id:mp-6101} |
| RD_226155155163_000 | computation | CrO in AFLOW crystal prototype AB2_tP6_136_a_f (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_226162089054_000 | computation | Reference Data From Materials Project: {formula:SiOs,spaceGroup:P2_13,id:mp-2488} |
| RD_226175443245_000 | computation | Reference Data From Materials Project: {formula:ReB2,spaceGroup:P6_3/mmc,id:mp-1773} |
| RD_226177189294_000 | computation | Reference Data From Materials Project: {formula:Zr2SbP,spaceGroup:P6_3/mmc,id:mp-5137} |
| RD_226191060447_000 | computation | Reference Data From Materials Project: {formula:Yb(ReO4)3,spaceGroup:P6_3/m,id:mp-613455} |
| RD_226206102672_000 | computation | Reference Data From Materials Project: {formula:Li6Mn5O10,spaceGroup:Cm,id:mp-762407} |
| RD_226206270929_000 | computation | F in AFLOW crystal prototype A_cP8_223_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_226211113396_000 | computation | CrO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_226233919593_000 | computation | Reference Data From Materials Project: {formula:Gd2In,spaceGroup:P6_3/mmc,id:mp-638079} |
| RD_226246700915_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pn-3m,id:mp-561301} |
| RD_226260391792_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_226276190271_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-772454} |
| RD_226276696228_000 | computation | Reference Data From Materials Project: {formula:LiTiCl3,spaceGroup:Cm,id:mp-676210} |
| RD_226287609740_000 | computation | Reference Data From Materials Project: {formula:LiTi(PO3)5,spaceGroup:Pc,id:mp-684059} |
| RD_226291897635_000 | computation | Reference Data From Materials Project: {formula:PrFe2,spaceGroup:Fd-3m,id:mp-2373} |
| RD_226314071209_000 | computation | Reference Data From Materials Project: {formula:K2UBr5,spaceGroup:Pcmn,id:mp-28776} |
| RD_226327897485_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ti, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-6985) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_226340584364_000 | computation | Reference Data From Materials Project: {formula:HfNbP,spaceGroup:Pmnb,id:mp-22637} |
| RD_226344482442_000 | computation | Reference Data From Materials Project: {formula:TaCu3Te4,spaceGroup:P-43m,id:mp-9295} |
| RD_226361768855_000 | computation | Reference Data From Materials Project: {formula:TmI3,spaceGroup:P6_3/mmc,id:mp-865353} |
| RD_226408761334_000 | computation | Reference Data From Materials Project: {formula:Li4Co7(OF7)2,spaceGroup:P-1,id:mp-765667} |
| RD_226413521317_000 | computation | Reference Data From Materials Project: {formula:GeBi2O5,spaceGroup:Pmcn,id:mp-23553} |
| RD_226420106226_000 | computation | Reference Data From Materials Project: {formula:TbBi,spaceGroup:Fm-3m,id:mp-22921} |
| RD_226436482223_000 | computation | Reference Data From Materials Project: {formula:Sr3MnN3,spaceGroup:P6_3/m,id:mp-9325} |
| RD_226482721675_000 | computation | Reference Data From Materials Project: {formula:Cd4Te6Cl6O13,spaceGroup:P-1,id:mp-558759} |
| RD_226490934688_000 | computation | Reference Data From Materials Project: {formula:Mn5SnO12,spaceGroup:C2/m,id:mp-771938} |
| RD_226507766997_000 | computation | Reference Data From Materials Project: {formula:Al(Ni10B7)2,spaceGroup:Fm-3m,id:mp-505473} |
| RD_226511972946_000 | computation | Reference Data From Materials Project: {formula:Cu2Te3O8,spaceGroup:C2/c,id:mp-17598} |
| RD_226514000059_000 | computation | Reference Data From Materials Project: {formula:Zr3O,spaceGroup:R-3c,id:mp-14024} |
| RD_226527493990_000 | computation | Reference Data From Materials Project: {formula:CsGd(CO3)2,spaceGroup:P-1,id:mp-541789} |
| RD_226529445325_000 | computation | Reference Data From Materials Project: {formula:Ca4Ta2O9,spaceGroup:Pcan,id:mp-769301} |
| RD_226531516148_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:Cc,id:mp-765446} |
| RD_226545354321_000 | computation | Reference Data From Materials Project: {formula:ErSnRu2,spaceGroup:Fm-3m,id:mp-866285} |
| RD_226558859199_000 | computation | Reference Data From Materials Project: {formula:BaZrN2,spaceGroup:P4/nmm,id:mp-3104} |
| RD_226569283540_000 | computation | Reference Data From Materials Project: {formula:RbVBr3,spaceGroup:P6_3/mmc,id:mp-570099} |
| RD_226571155846_000 | computation | Reference Data From Materials Project: {formula:Li3V2(PO4)3,spaceGroup:Cc,id:mp-778305} |
| RD_226577305995_000 | computation | Reference Data From Materials Project: {formula:Na2UO4,spaceGroup:Pmcb,id:mp-554191} |
| RD_226579821005_000 | computation | Reference Data From Materials Project: {formula:AgTe4Au,spaceGroup:P2/c,id:mp-3291} |
| RD_226600526237_000 | computation | Reference Data From Materials Project: {formula:TaTiOs2,spaceGroup:Fm-3m,id:mp-867123} |
| RD_226601362624_000 | computation | Reference Data From Materials Project: {formula:NaSnPCO7,spaceGroup:P2_1/m,id:mp-768209} |
| RD_226605467457_000 | computation | Reference Data From Materials Project: {formula:Sb3Pd8,spaceGroup:R3c,id:mp-669525} |
| RD_226605780283_000 | computation | Reference Data From Materials Project: {formula:Tl4SnTe3,spaceGroup:I4/mcm,id:mp-3019} |
| RD_226642887725_000 | computation | Reference Data From Materials Project: {formula:LiMg2Hg,spaceGroup:Fm-3m,id:mp-864630} |
| RD_226644338626_000 | computation | Reference Data From Materials Project: {formula:K2ScPCO7,spaceGroup:P2_1/m,id:mp-772763} |
| RD_226647789856_000 | computation | Reference Data From Materials Project: {formula:USn3,spaceGroup:Pm-3m,id:mp-20336} |
| RD_226652191816_000 | computation | Reference Data From Materials Project: {formula:Ho(ClO4)3,spaceGroup:P6_3/m,id:mp-770426} |
| RD_226652535383_000 | computation | Reference Data From Materials Project: {formula:LiTa2CuO6,spaceGroup:R32,id:mp-755367} |
| RD_226660437310_000 | computation | Reference Data From Materials Project: {formula:MnV3O8,spaceGroup:P1,id:mp-776985} |
| RD_226663492704_000 | computation | Ge 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_226667693244_000 | computation | Reference Data From Materials Project: {formula:CsCrH24(SO10)2,spaceGroup:Pa3,id:mp-850477} |
| RD_226672450438_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3OF11,spaceGroup:P1,id:mp-766928} |
| RD_226681169605_000 | computation | Reference Data From Materials Project: {formula:BaDyFe2O5,spaceGroup:Pmcm,id:mp-24971} |
| RD_226686185153_000 | computation | Reference Data From Materials Project: {formula:CrPO5,spaceGroup:P4/n,id:mp-770751} |
| RD_226688046751_000 | computation | Reference Data From Materials Project: {formula:NbH14C4NO14,spaceGroup:P2_1/c,id:mp-758842} |
| RD_226705463220_000 | computation | Reference Data From Materials Project: {formula:MnVO4,spaceGroup:Imcm,id:mp-771856} |
| RD_226724461599_000 | computation | Reference Data From Materials Project: {formula:Co21(B3Mo)2,spaceGroup:Fm-3m,id:mp-542728} |
| RD_226733181207_000 | computation | Reference Data From Materials Project: {formula:K2BeH4(SeO5)2,spaceGroup:P2_1/c,id:mp-542813} |
| RD_226742711855_000 | computation | Reference Data From Materials Project: {formula:Li4Be3P3BrO12,spaceGroup:P-43n,id:mp-554560} |
| RD_226773520501_000 | computation | Reference Data From Materials Project: {formula:H2SO4,spaceGroup:C2,id:mp-625475} |
| RD_226781991431_000 | computation | Reference Data From Materials Project: {formula:Mn(InS2)2,spaceGroup:Fd-3m,id:mp-22168} |
| RD_226782682618_000 | computation | Reference Data From Materials Project: {formula:SrCeI4,spaceGroup:C2/c,id:mp-570853} |
| RD_226786732905_000 | computation | Reference Data From Materials Project: {formula:AgH4WS4N,spaceGroup:I-4,id:mp-643431} |
| RD_226831565627_000 | computation | Reference Data From Materials Project: {formula:BeInSi2,spaceGroup:F-43m,id:mp-631467} |
| RD_226834935200_000 | computation | Reference Data From Materials Project: {formula:Cs2Pt3S4,spaceGroup:Fmmm,id:mp-13992} |
| RD_226840760221_000 | computation | Reference Data From Materials Project: {formula:BaH2C4S4N2(O3F4)3,spaceGroup:P2_1/c,id:mp-554761} |
| RD_226844516769_000 | computation | Reference Data From Materials Project: {formula:CsSbSe2,spaceGroup:P2_1/c,id:mp-2969} |
| RD_226858883596_000 | computation | Reference Data From Materials Project: {formula:SrZnP2(HO4)2,spaceGroup:P-1,id:mp-697018} |
| RD_226881611126_000 | computation | Reference Data From Materials Project: {formula:Fe2NiO4,spaceGroup:Fd-3m,id:mp-24941} |
| RD_226881837550_000 | computation | Reference Data From Materials Project: {formula:MoH4O5,spaceGroup:Pc,id:mp-625723} |
| RD_226899385126_000 | computation | Reference Data From Materials Project: {formula:Tm9(FeGe)10,spaceGroup:Immm,id:mp-4193} |
| RD_226907837944_000 | computation | Reference Data From Materials Project: {formula:Sr3(AlP2)2,spaceGroup:C2/c,id:mp-9843} |
| RD_226916997912_000 | computation | Reference Data From Materials Project: {formula:HRh,spaceGroup:Fm-3m,id:mp-24722} |
| RD_226917427815_000 | computation | Reference Data From Materials Project: {formula:P8W3O29,spaceGroup:P-3c1,id:mp-777230} |
| RD_226922819217_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P2_1/c,id:mp-767886} |
| RD_226940953287_000 | computation | Reference Data From Materials Project: {formula:CsEr13(CoI12)2,spaceGroup:Pa3,id:mp-647152} |
| RD_226994338314_000 | computation | Reference Data From Materials Project: {formula:ErGeRu,spaceGroup:Pmnb,id:mp-19841} |
| RD_227025022116_000 | computation | Reference Data From Materials Project: {formula:LiFe2OF3,spaceGroup:Pm,id:mp-764592} |
| RD_227048608813_000 | computation | Reference Data From Materials Project: {formula:Li2AlCoO4,spaceGroup:C222_1,id:mp-769769} |
| RD_227072698855_000 | computation | Reference Data From Materials Project: {formula:Na2CaVP2O9,spaceGroup:Pmcn,id:mp-566264} |
| RD_227074993663_000 | computation | Reference Data From Materials Project: {formula:TiCl4,spaceGroup:P2_1/c,id:mp-30092} |
| RD_227077899116_000 | computation | Reference Data From Materials Project: {formula:Cs4SiTe4,spaceGroup:P-43n,id:mp-574224} |
| RD_227088047497_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(PO4)2,spaceGroup:Pbc2_1,id:mp-761555} |
| RD_227089112614_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2Si5O13,spaceGroup:P-1,id:mp-761475} |
| RD_227096146360_000 | computation | Reference Data From Materials Project: {formula:Re5(NiAs6)2,spaceGroup:Pmnn,id:mp-504815} |
| RD_227098361212_000 | computation | Reference Data From Materials Project: {formula:Zr2CoSi2,spaceGroup:C2/m,id:mp-4022} |
| RD_227103252675_000 | computation | Reference Data From Materials Project: {formula:Nd(GePd)2,spaceGroup:I4/mmm,id:mp-4725} |
| RD_227112078405_000 | computation | Reference Data From Materials Project: {formula:Na3HoTi2Nb2O12,spaceGroup:Pb2_1m,id:mp-676988} |
| RD_227119925462_000 | computation | Reference Data From Materials Project: {formula:Tb2Ni12As7,spaceGroup:P-6,id:mp-867324} |
| RD_227126729502_000 | computation | Reference Data From Materials Project: {formula:K2Sn(GeO3)3,spaceGroup:P-3c1,id:mp-624486} |
| RD_227127367300_000 | computation | Reference Data From Materials Project: {formula:P2H9(CBr)3,spaceGroup:P2_1/c,id:mp-779221} |
| RD_227134529318_000 | computation | Reference Data From Materials Project: {formula:PrMg3,spaceGroup:Fm-3m,id:mp-428} |
| RD_227134897858_000 | computation | Reference Data From Materials Project: {formula:LiMn2F5,spaceGroup:C2/c,id:mp-764317} |
| RD_227146668906_000 | computation | Reference Data From Materials Project: {formula:YSiAu,spaceGroup:P6_3mc,id:mp-9025} |
| RD_227157435698_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:Pbcn,id:mp-767647} |
| RD_227162698627_000 | computation | Reference Data From Materials Project: {formula:HfTc2W,spaceGroup:Fm-3m,id:mp-866114} |
| RD_227174010890_000 | computation | Reference Data From Materials Project: {formula:MgV3O8,spaceGroup:P2_1/c,id:mp-705857} |
| RD_227176289597_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P1,id:mp-684591} |
| RD_227199742565_000 | computation | Reference Data From Materials Project: {formula:Mg2Cu5O7,spaceGroup:Pmm2,id:mp-757254} |
| RD_227215030564_000 | computation | Reference Data From Materials Project: {formula:Ca5MnPb3,spaceGroup:P6_3/mcm,id:mp-680842} |
| RD_227232386015_000 | computation | Reference Data From Materials Project: {formula:Cr3Ga,spaceGroup:Pm-3n,id:mp-1231} |
| RD_227236532899_000 | computation | Reference Data From Materials Project: {formula:Fe6OF11,spaceGroup:C2mm,id:mp-780822} |
| RD_227283280388_000 | computation | Reference Data From Materials Project: {formula:Dy(FeB)2,spaceGroup:I4/mmm,id:mp-568725} |
| RD_227293877422_000 | computation | Reference Data From Materials Project: {formula:Li3Cr3NiO8,spaceGroup:P2/m,id:mp-770227} |
| RD_227294517947_000 | computation | Reference Data From Materials Project: {formula:Pr9(SbO)5,spaceGroup:P4/n,id:mp-555896} |
| RD_227297856279_000 | computation | Reference Data From Materials Project: {formula:Li4Nb3Cr5O16,spaceGroup:Cm,id:mp-771728} |
| RD_227305378197_000 | computation | Nb 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_227319705501_000 | computation | Reference Data From Materials Project: {formula:Li24Ti7Cr5O36,spaceGroup:P1,id:mp-771367} |
| RD_227326438820_000 | computation | Reference Data From Materials Project: {formula:Ba2B4Se13,spaceGroup:P2_1/c,id:mp-30105} |
| RD_227332524978_000 | computation | Reference Data From Materials Project: {formula:K2Ce(NO3)6,spaceGroup:P-3,id:mp-558886} |
| RD_227338026935_000 | computation | Reference Data From Materials Project: {formula:CaLaI5,spaceGroup:Cmcm,id:mp-755779} |
| RD_227343260100_000 | computation | Reference Data From Materials Project: {formula:ThZn4,spaceGroup:I4/mmm,id:mp-536} |
| RD_227353588931_000 | computation | Reference Data From Materials Project: {formula:Nb2FeO6,spaceGroup:Pnab,id:mp-619843} |
| RD_227366594970_000 | computation | Reference Data From Materials Project: {formula:Sr3Fe2Cu2Se2O5,spaceGroup:I4/mmm,id:mp-565357} |
| RD_227369168607_000 | computation | Reference Data From Materials Project: {formula:Dy2Ti2O7,spaceGroup:Fd-3m,id:mp-34322} |
| RD_227384000093_000 | computation | Reference Data From Materials Project: {formula:Al(FeO2)2,spaceGroup:Fd-3m,id:mp-541934} |
| RD_227391535627_000 | computation | Reference Data From Materials Project: {formula:Ti2Ga,spaceGroup:P6_3/mmc,id:mp-30671} |
| RD_227391863399_000 | computation | Reference Data From Materials Project: {formula:Mn3O5F,spaceGroup:P-1,id:mp-763106} |
| RD_227403348025_000 | computation | Reference Data From Materials Project: {formula:Pu2S3,spaceGroup:R-3c,id:mp-862796} |
| RD_227409054938_000 | computation | Reference Data From Materials Project: {formula:SrCu2O3,spaceGroup:Pnmm,id:mp-3255} |
| RD_227414228858_000 | computation | Reference Data From Materials Project: {formula:Y2S3,spaceGroup:I-42d,id:mp-32891} |
| RD_227420782155_000 | computation | Reference Data From Materials Project: {formula:CuAg3S2,spaceGroup:I4_1/amd,id:mp-5725} |
| RD_227426521058_000 | computation | Reference Data From Materials Project: {formula:NbPbS2,spaceGroup:P6_3/mmc,id:mp-19746} |
| RD_227427575334_000 | computation | Reference Data From Materials Project: {formula:Cs3Hg20,spaceGroup:Pm-3n,id:mp-11027} |
| RD_227440986371_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Fd-3m,id:mp-8352} |
| RD_227451227471_000 | computation | OZn 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_227478453570_000 | computation | Reference Data From Materials Project: {formula:YInAu2,spaceGroup:Fm-3m,id:mp-22493} |
| RD_227495495671_000 | computation | Reference Data From Materials Project: {formula:TePd,spaceGroup:P6_3/mmc,id:mp-564} |
| RD_227517654151_000 | computation | Reference Data From Materials Project: {formula:La3(MoO5)2,spaceGroup:P1,id:mp-690120} |
| RD_227521989025_000 | computation | Reference Data From Materials Project: {formula:Fe4Pb(CO)16,spaceGroup:P2_1/c,id:mp-652092} |
| RD_227524350135_000 | computation | Reference Data From Materials Project: {formula:Cs2SiF6,spaceGroup:Fm-3m,id:mp-4047} |
| RD_227539260032_000 | computation | Reference Data From Materials Project: {formula:Ho(FeGe)2,spaceGroup:I4/mmm,id:mp-3065} |
| RD_227541814804_000 | computation | Reference Data From Materials Project: {formula:BaSr2I6,spaceGroup:C2/c,id:mp-754667} |
| RD_227565735708_000 | computation | Reference Data From Materials Project: {formula:Rb2Y(NO3)5,spaceGroup:P3_121,id:mp-561251} |
| RD_227565868040_000 | computation | Reference Data From Materials Project: {formula:Na3Ti2P2O10F,spaceGroup:Fmm2,id:mp-41191} |
| RD_227584575380_000 | computation | Reference Data From Materials Project: {formula:TbMn2,spaceGroup:Fd-3m,id:mp-20075} |
| RD_227585737994_000 | computation | Reference Data From Materials Project: {formula:Ce5Ge3,spaceGroup:P6_3/mcm,id:mp-510493} |
| RD_227630236109_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)3,spaceGroup:P-1,id:mp-762759} |
| RD_227636499444_000 | computation | Reference Data From Materials Project: {formula:Li6FeO6,spaceGroup:R-3,id:mp-772347} |
| RD_227642229741_000 | computation | Reference Data From Materials Project: {formula:NaLiPt,spaceGroup:F-43m,id:mp-961703} |
| RD_227647993242_000 | computation | Reference Data From Materials Project: {formula:Y2Cl3,spaceGroup:C2/m,id:mp-27678} |
| RD_227657760999_000 | computation | Reference Data From Materials Project: {formula:KNb(AgSe2)2,spaceGroup:Cc2m,id:mp-567177} |
| RD_227684097279_000 | computation | OTi in AFLOW crystal prototype A7B4_aP22_2_7i_4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_227714902383_000 | computation | Reference Data From Materials Project: {formula:NaTl2RhF6,spaceGroup:Fm-3m,id:mp-14037} |
| RD_227732275326_000 | computation | Reference Data From Materials Project: {formula:K2VAgSe4,spaceGroup:Fddd,id:mp-14634} |
| RD_227743644604_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Rb, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-604321) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_227754392467_000 | computation | Reference Data From Materials Project: {formula:Ba(Ni2B)6,spaceGroup:R-3m,id:mp-17236} |
| RD_227756697764_000 | computation | Reference Data From Materials Project: {formula:LiMnCoO4,spaceGroup:Imma,id:mp-768015} |
| RD_227793416533_000 | computation | Reference Data From Materials Project: {formula:NaFeO2,spaceGroup:R-3m,id:mp-19359} |
| RD_227800941770_000 | computation | Reference Data From Materials Project: {formula:PuTe,spaceGroup:Fm-3m,id:mp-1556} |
| RD_227806395493_000 | computation | Reference Data From Materials Project: {formula:LiCu2F5,spaceGroup:P4_2/nbc,id:mp-781864} |
| RD_227818101154_000 | computation | Reference Data From Materials Project: {formula:V3FeSb2(PO4)6,spaceGroup:R3,id:mp-762598} |
| RD_227819084689_000 | computation | Reference Data From Materials Project: {formula:Sr4Mn2CoO9,spaceGroup:P321,id:mp-706805} |
| RD_227821834899_000 | computation | Reference Data From Materials Project: {formula:CdSeO4,spaceGroup:Pbnm,id:mp-779156} |
| RD_227844906278_000 | computation | Reference Data From Materials Project: {formula:Li2VF4,spaceGroup:Pmcb,id:mp-765530} |
| RD_227851845926_000 | computation | Reference Data From Materials Project: {formula:Rb2CO3,spaceGroup:Pmnb,id:mp-555692} |
| RD_227876667938_000 | computation | Reference Data From Materials Project: {formula:NbS2,spaceGroup:Fmm2,id:mp-555293} |
| RD_227909926375_000 | computation | Reference Data From Materials Project: {formula:La2PBr2,spaceGroup:P-3m1,id:mp-570988} |
| RD_227938202032_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P1,id:mp-850177} |
| RD_227956284987_000 | computation | Reference Data From Materials Project: {formula:LaAsPd,spaceGroup:P6_3/mmc,id:mp-11212} |
| RD_227957706906_000 | computation | Reference Data From Materials Project: {formula:CeSi2,spaceGroup:I4_1/amd,id:mp-1898} |
| RD_227968472092_000 | computation | Reference Data From Materials Project: {formula:Li7Cr3Co(PO4)6,spaceGroup:R3,id:mp-780115} |
| RD_227968817869_000 | computation | Reference Data From Materials Project: {formula:PuN,spaceGroup:Fm-3m,id:mp-1719} |
| RD_227970230537_000 | computation | Reference Data From Materials Project: {formula:BaSnO3,spaceGroup:Pm-3m,id:mp-3163} |
| RD_227993822841_000 | computation | Reference Data From Materials Project: {formula:He,spaceGroup:P6_3/mmc,id:mp-23156} |
| RD_227995267702_000 | computation | Reference Data From Materials Project: {formula:Mn6VSi5HO19,spaceGroup:P2_1/c,id:mp-744654} |
| RD_228008443555_000 | computation | Reference Data From Materials Project: {formula:La2Fe2I,spaceGroup:P6_3/mmc,id:mp-30223} |
| RD_228010729105_000 | computation | Reference Data From Materials Project: {formula:Ca10Ti8NbAl(SiO5)10,spaceGroup:P-1,id:mp-693409} |
| RD_228041807209_000 | computation | Reference Data From Materials Project: {formula:LiFePH2O5,spaceGroup:P2_1ab,id:mp-851016} |
| RD_228045261584_000 | computation | Reference Data From Materials Project: {formula:Tb3S3N,spaceGroup:Pmnb,id:mp-18164} |
| RD_228053214487_000 | computation | Reference Data From Materials Project: {formula:Na3CoO3,spaceGroup:Cmce,id:mp-850108} |
| RD_228080470831_000 | computation | Reference Data From Materials Project: {formula:LiCu(PO3)3,spaceGroup:P2_12_12_1,id:mp-759435} |
| RD_228082340583_000 | computation | Reference Data From Materials Project: {formula:MgVBiO5,spaceGroup:P2_1/c,id:mp-566152} |
| RD_228094425710_000 | computation | Reference Data From Materials Project: {formula:Sn2As2H22C7(ClO2)2,spaceGroup:P1,id:mp-684698} |
| RD_228096088857_000 | computation | Reference Data From Materials Project: {formula:Li8NiO5F,spaceGroup:P6_3,id:mp-764727} |
| RD_228102183875_000 | computation | Reference Data From Materials Project: {formula:Cr4OF11,spaceGroup:P1,id:mp-763972} |
| RD_228112394545_000 | computation | Reference Data From Materials Project: {formula:CsAu3Se2,spaceGroup:P-3m1,id:mp-9386} |
| RD_228145214106_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-583753} |
| RD_228156937099_000 | computation | Reference Data From Materials Project: {formula:Cs3Li2Cl5,spaceGroup:Cm,id:mp-570756} |
| RD_228160093104_000 | computation | Reference Data From Materials Project: {formula:YTe,spaceGroup:Fm-3m,id:mp-1708} |
| RD_228175184899_000 | computation | Reference Data From Materials Project: {formula:Li2CuP,spaceGroup:P6_3/mmc,id:mp-12029} |
| RD_228176445768_000 | computation | Reference Data From Materials Project: {formula:Ti2ReB2,spaceGroup:P4/mbm,id:mp-10136} |
| RD_228308898545_000 | computation | Reference Data From Materials Project: {formula:Li5MnO4,spaceGroup:Pbca,id:mp-770514} |
| RD_228317498190_000 | computation | Nb 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_228324065065_000 | computation | Reference Data From Materials Project: {formula:P,spaceGroup:Fm-3m,id:mp-674158} |
| RD_228328813951_000 | computation | Reference Data From Materials Project: {formula:Ba2In2O5,spaceGroup:P1,id:mp-673678} |
| RD_228330919659_000 | computation | Reference Data From Materials Project: {formula:SrZrO3,spaceGroup:P2_13,id:mp-557203} |
| RD_228344299341_000 | computation | Reference Data From Materials Project: {formula:Np5Ge4,spaceGroup:P6_3/mcm,id:mp-505692} |
| RD_228362888347_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:P2_13,id:mp-866565} |
| RD_228371357011_000 | computation | Reference Data From Materials Project: {formula:NdZn5,spaceGroup:P6/mmm,id:mp-30801} |
| RD_228391764770_000 | computation | Reference Data From Materials Project: {formula:Ho2Bi2O7,spaceGroup:Fd-3m,id:mp-769229} |
| RD_228393258429_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_181_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_228407077803_000 | computation | Reference Data From Materials Project: {formula:Li2VP2O7,spaceGroup:P2_1,id:mp-777495} |
| RD_228413633853_000 | computation | Reference Data From Materials Project: {formula:K2RuN3Cl3O5,spaceGroup:P-1,id:mp-560322} |
| RD_228426309667_000 | computation | Reference Data From Materials Project: {formula:Co,spaceGroup:P6_3/mmc,id:mp-54} |
| RD_228446792319_000 | computation | Reference Data From Materials Project: {formula:NaAl11O17,spaceGroup:P6_3/mmc,id:mp-3405} |
| RD_228469655648_000 | computation | Reference Data From Materials Project: {formula:Rb2Ti(GeO3)3,spaceGroup:P-3c1,id:mp-680154} |
| RD_228494152998_000 | computation | Reference Data From Materials Project: {formula:KCrH24(SO10)2,spaceGroup:Pa3,id:mp-743530} |
| RD_228530622427_000 | computation | Reference Data From Materials Project: {formula:NdPO4,spaceGroup:P6_222,id:mp-14190} |
| RD_228530634798_000 | computation | Reference Data From Materials Project: {formula:Al2CoIr,spaceGroup:Fm-3m,id:mp-867319} |
| RD_228544830530_000 | computation | Reference Data From Materials Project: {formula:CaZnP2H5O8,spaceGroup:P2_1/c,id:mp-722378} |
| RD_228551412648_000 | computation | Reference Data From Materials Project: {formula:Li2AlNiO4,spaceGroup:Pmn2_1,id:mp-769754} |
| RD_228565610713_000 | computation | Reference Data From Materials Project: {formula:CsNaB4H12O13,spaceGroup:P2_1/c,id:mp-542533} |
| RD_228568646626_000 | computation | Reference Data From Materials Project: {formula:InPO4,spaceGroup:Ccmm,id:mp-7566} |
| RD_228575905069_000 | computation | Reference Data From Materials Project: {formula:Al3Pt2,spaceGroup:P-3m1,id:mp-569916} |
| RD_228606360916_000 | computation | Reference Data From Materials Project: {formula:TiZn2,spaceGroup:P6_3/mmc,id:mp-30882} |
| RD_228609047929_000 | computation | CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_228610180813_000 | computation | Reference Data From Materials Project: {formula:BaVCu4P4O17,spaceGroup:P42_12,id:mp-565705} |
| RD_228610443192_000 | computation | Reference Data From Materials Project: {formula:TaCoTe2,spaceGroup:P2_1/c,id:mp-28846} |
| RD_228617963464_000 | computation | Reference Data From Materials Project: {formula:Ba2InBiS5,spaceGroup:Cmc2_1,id:mp-864638} |
| RD_228646405597_000 | computation | Reference Data From Materials Project: {formula:YTl3,spaceGroup:Pm-3m,id:mp-2393} |
| RD_228667514385_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:P2_1,id:mp-557869} |
| RD_228669793391_000 | computation | Reference Data From Materials Project: {formula:In4SbTe3,spaceGroup:Cm,id:mp-685941} |
| RD_228691187251_000 | computation | Reference Data From Materials Project: {formula:HoHO2,spaceGroup:P6_3/mmc,id:mp-755716} |
| RD_228691721925_000 | computation | Reference Data From Materials Project: {formula:Te(S2O7)2,spaceGroup:P1,id:mp-752443} |
| RD_228710287822_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_477834775800_000 and ClusterEnergyAndForces_3atom_Si__TE_477834775800_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_228725920647_000 | computation | Reference Data From Materials Project: {formula:LiAlRh2,spaceGroup:Fm-3m,id:mp-862297} |
| RD_228742729473_000 | computation | Reference Data From Materials Project: {formula:OsOF4,spaceGroup:P2_12_12_1,id:mp-558879} |
| RD_228754348797_000 | computation | Reference Data From Materials Project: {formula:LiAgF2,spaceGroup:Pna2_1,id:mp-752882} |
| RD_228767319426_000 | computation | Reference Data From Materials Project: {formula:In2Ag,spaceGroup:I4/mcm,id:mp-760385} |
| RD_228779403468_000 | computation | Reference Data From Materials Project: {formula:Mg(FeO2)2,spaceGroup:P1,id:mp-34493} |
| RD_228798602479_000 | computation | Reference Data From Materials Project: {formula:LiCrP2O7,spaceGroup:C2,id:mp-31649} |
| RD_228824643665_000 | computation | Reference Data From Materials Project: {formula:MgSnPd2,spaceGroup:Fm-3m,id:mp-864883} |
| RD_228840689253_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P2_1/c,id:mp-762780} |
| RD_228840995763_000 | computation | Reference Data From Materials Project: {formula:Ni3C,spaceGroup:R-3c,id:mp-7586} |
| RD_228881411218_000 | computation | Reference Data From Materials Project: {formula:Rb(WCl3)3,spaceGroup:P-3,id:mp-571180} |
| RD_228883309248_000 | computation | Reference Data From Materials Project: {formula:La2Te4O11,spaceGroup:C2/c,id:mp-31249} |
| RD_228900358046_000 | computation | Reference Data From Materials Project: {formula:Rb2NiF6,spaceGroup:Fm-3m,id:mp-556417} |
| RD_228902422193_000 | computation | Reference Data From Materials Project: {formula:SmAgO2,spaceGroup:R-3m,id:mp-753226} |
| RD_228917109922_000 | computation | Reference Data From Materials Project: {formula:V2SO8,spaceGroup:Pnma,id:mp-770164} |
| RD_228917391010_000 | computation | Reference Data From Materials Project: {formula:YCuSe2,spaceGroup:P3m1,id:mp-675902} |
| RD_228918082843_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)4,spaceGroup:C222_1,id:mp-757997} |
| RD_228927317098_000 | computation | Reference Data From Materials Project: {formula:HfNiSn,spaceGroup:F-43m,id:mp-636297} |
| RD_228947187927_000 | computation | Reference Data From Materials Project: {formula:Sr3Tm3Al4Si8N17O4,spaceGroup:P1,id:mp-720205} |
| RD_228954667157_000 | computation | Reference Data From Materials Project: {formula:RbN3,spaceGroup:I4/mcm,id:mp-743} |
| RD_228960675615_000 | computation | Reference Data From Materials Project: {formula:Co3Cu(PO4)4,spaceGroup:Pm,id:mp-775177} |
| RD_228961899521_000 | computation | Reference Data From Materials Project: {formula:Ce(Al5Ru)2,spaceGroup:Ccmm,id:mp-31364} |
| RD_228979126146_000 | computation | Reference Data From Materials Project: {formula:Sr2Cu(PO4)2,spaceGroup:C2/m,id:mp-10950} |
| RD_229016213569_000 | computation | Reference Data From Materials Project: {formula:K3As7,spaceGroup:Pcab,id:mp-680329} |
| RD_229018306569_000 | computation | Reference Data From Materials Project: {formula:Yb(Mg4Al3)4,spaceGroup:I-43m,id:mp-865880} |
| RD_229028913864_000 | computation | Reference Data From Materials Project: {formula:La4MnS6O,spaceGroup:P6_3mc,id:mp-19629} |
| RD_229048479608_000 | computation | Reference Data From Materials Project: {formula:Er2TeO2,spaceGroup:P6_3/mmc,id:mp-754469} |
| RD_229070901282_000 | computation | Reference Data From Materials Project: {formula:DyGeRh,spaceGroup:Pmnb,id:mp-9529} |
| RD_229072654924_000 | computation | Reference Data From Materials Project: {formula:NaIn,spaceGroup:Fd-3m,id:mp-20628} |
| RD_229080864387_000 | computation | Reference Data From Materials Project: {formula:V2InC,spaceGroup:P6_3/mmc,id:mp-20983} |
| RD_229090264493_000 | computation | Reference Data From Materials Project: {formula:PrCdHg2,spaceGroup:Fm-3m,id:mp-867177} |
| RD_229108513807_000 | computation | Reference Data From Materials Project: {formula:GdN,spaceGroup:Fm-3m,id:mp-940} |
| RD_229118249382_000 | computation | Reference Data From Materials Project: {formula:HoIr,spaceGroup:Pm-3m,id:mp-11476} |
| RD_229121162356_000 | computation | Reference Data From Materials Project: {formula:Na7(CoO3)2,spaceGroup:C2/c,id:mp-19427} |
| RD_229128426262_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764121} |
| RD_229178913770_000 | computation | Reference Data From Materials Project: {formula:Li2MnF6,spaceGroup:P-3m1,id:mp-558228} |
| RD_229219193491_000 | computation | Reference Data From Materials Project: {formula:LiCuF3,spaceGroup:P1,id:mp-761262} |
| RD_229258516766_000 | computation | Reference Data From Materials Project: {formula:Ni(HO)2,spaceGroup:P3m1,id:mp-625072} |
| RD_229266060231_000 | computation | Reference Data From Materials Project: {formula:SrYSi4N7,spaceGroup:P6_3mc,id:mp-6606} |
| RD_229271110614_000 | computation | Reference Data From Materials Project: {formula:Li3VOF5,spaceGroup:Pc,id:mp-765358} |
| RD_229272588759_000 | computation | Reference Data From Materials Project: {formula:Ca2Ag7,spaceGroup:Cmcm,id:mp-16770} |
| RD_229276031928_000 | computation | Reference Data From Materials Project: {formula:NaHg2,spaceGroup:P6/mmm,id:mp-11466} |
| RD_229280054459_000 | computation | Reference Data From Materials Project: {formula:ZnP4O11,spaceGroup:P2_1/c,id:mp-15438} |
| RD_229280392238_000 | computation | Reference Data From Materials Project: {formula:Mn2(SO4)3,spaceGroup:P2_1/c,id:mp-771368} |
| RD_229289760836_000 | computation | Reference Data From Materials Project: {formula:Rb2NaYF6,spaceGroup:Fm-3m,id:mp-13926} |
| RD_229295521012_000 | computation | Reference Data From Materials Project: {formula:Nd(Fe2B)6,spaceGroup:R-3m,id:mp-641957} |
| RD_229346922263_000 | computation | Reference Data From Materials Project: {formula:Y4BBr6,spaceGroup:C2/c,id:mp-29485} |
| RD_229354472371_000 | computation | Reference Data From Materials Project: {formula:S(IN)2,spaceGroup:P-1,id:mp-616514} |
| RD_229360748959_000 | computation | Reference Data From Materials Project: {formula:Mn2AlB2,spaceGroup:Cmmm,id:mp-7892} |
| RD_229385362158_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_229428531428_000 | computation | Reference Data From Materials Project: {formula:Nb3FeS6,spaceGroup:P6_322,id:mp-22613} |
| RD_229446020776_000 | computation | Reference Data From Materials Project: {formula:Zn(H2N)2,spaceGroup:I4_1/acd,id:mp-24694} |
| RD_229451072966_000 | computation | Reference Data From Materials Project: {formula:La3Ru3O11,spaceGroup:Pn3,id:mp-5032} |
| RD_229475902937_000 | computation | Reference Data From Materials Project: {formula:K4Li3Mn2O8,spaceGroup:Pc,id:mp-762647} |
| RD_229482632429_000 | computation | Reference Data From Materials Project: {formula:Mn15CrO32,spaceGroup:C2/m,id:mp-771190} |
| RD_229487829417_000 | computation | Reference Data From Materials Project: {formula:La2Si5Rh3,spaceGroup:Imcb,id:mp-8620} |
| RD_229495139317_000 | computation | Reference Data From Materials Project: {formula:Ba5(SiN3)2,spaceGroup:P2_12_12_1,id:mp-29060} |
| RD_229501223177_000 | computation | Reference Data From Materials Project: {formula:CsCaBr3,spaceGroup:Pm-3m,id:mp-30056} |
| RD_229509441570_000 | computation | Reference Data From Materials Project: {formula:Dy3Ni13B2,spaceGroup:P6/mmm,id:mp-542729} |
| RD_229519823442_000 | computation | Reference Data From Materials Project: {formula:NaFe2(MoO4)3,spaceGroup:P-1,id:mp-567233} |
| RD_229526544219_000 | computation | Reference Data From Materials Project: {formula:Li2MnO2F,spaceGroup:Cmcm,id:mp-767102} |
| RD_229634640633_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-775844} |
| RD_229636720967_000 | computation | Reference Data From Materials Project: {formula:Ho(SiRu)2,spaceGroup:I4/mmm,id:mp-5720} |
| RD_229641554157_000 | computation | Reference Data From Materials Project: {formula:Nb2C,spaceGroup:P-3m1,id:mp-2318} |
| RD_229648100275_000 | computation | Reference Data From Materials Project: {formula:ScFeO3,spaceGroup:P6_3cm,id:mp-771123} |
| RD_229660117476_000 | computation | Reference Data From Materials Project: {formula:P4WO12,spaceGroup:C2/c,id:mp-767563} |
| RD_229668578464_000 | computation | Reference Data From Materials Project: {formula:In,spaceGroup:Fm-3m,id:mp-85} |
| RD_229671100289_000 | computation | Reference Data From Materials Project: {formula:TiPd3,spaceGroup:Pm-3m,id:mp-636328} |
| RD_229710191983_000 | computation | Reference Data From Materials Project: {formula:Na6Co2B4SO16,spaceGroup:Fd3,id:mp-851008} |
| RD_229735479264_000 | computation | Reference Data From Materials Project: {formula:LaTe,spaceGroup:Fm-3m,id:mp-1560} |
| RD_229737434619_000 | computation | Reference Data From Materials Project: {formula:Ca2Zr5Ti2O16,spaceGroup:Pbca,id:mp-667369} |
| RD_229753086488_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:I-42m,id:mp-547898} |
| RD_229769663098_000 | computation | Reference Data From Materials Project: {formula:Ca2MgP2(H2O5)2,spaceGroup:P-1,id:mp-23717} |
| RD_229776084296_000 | computation | Reference Data From Materials Project: {formula:Na5Fe6(SiO3)12,spaceGroup:C2,id:mp-767634} |
| RD_229784307902_000 | computation | Reference Data From Materials Project: {formula:Nd2(WO4)3,spaceGroup:C2/c,id:mp-25188} |
| RD_229793441883_000 | computation | Reference Data From Materials Project: {formula:Ba4Fe2S4I5,spaceGroup:I4/m,id:mp-555458} |
| RD_229804955256_000 | computation | Reference Data From Materials Project: {formula:VFe,spaceGroup:Pm-3m,id:mp-1335} |
| RD_229807347314_000 | computation | Reference Data From Materials Project: {formula:LiVP4(H2O7)2,spaceGroup:P-1,id:mp-778576} |
| RD_229837642240_000 | computation | Reference Data From Materials Project: {formula:Ta2MnO6,spaceGroup:Pcnb,id:mp-34475} |
| RD_229861753879_000 | computation | Reference Data From Materials Project: {formula:PrPt2,spaceGroup:Fd-3m,id:mp-1061} |
| RD_229863376875_000 | computation | Reference Data From Materials Project: {formula:Li2Mn4Si4O13,spaceGroup:P-1,id:mp-868265} |
| RD_229889470772_000 | computation | V in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_229904824351_000 | computation | Reference Data From Materials Project: {formula:HgC2(SN)2,spaceGroup:C2,id:mp-610992} |
| RD_229904979512_000 | computation | Reference Data From Materials Project: {formula:Dy2MgIn,spaceGroup:Fm-3m,id:mp-865007} |
| RD_229930209652_000 | computation | Reference Data From Materials Project: {formula:Yb(CoGe)2,spaceGroup:I4/mmm,id:mp-568902} |
| RD_229957796829_000 | computation | Reference Data From Materials Project: {formula:HOs3C10ClO10,spaceGroup:P-1,id:mp-706652} |
| RD_229973097223_000 | computation | Reference Data From Materials Project: {formula:VF5,spaceGroup:P2_1,id:mp-764952} |
| RD_229981463555_000 | computation | Reference Data From Materials Project: {formula:Tm2TeO6,spaceGroup:P4_2/mnm,id:mp-756339} |
| RD_229992513742_000 | computation | Reference Data From Materials Project: {formula:Ba5Nb2O10,spaceGroup:Cmc2_1,id:mp-758845} |
| RD_230014507849_000 | computation | Reference Data From Materials Project: {formula:OsClF8,spaceGroup:P2/c,id:mp-676815} |
| RD_230021380265_000 | computation | PdTi in AFLOW crystal prototype A5B3_tP8_123_agh_bh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_230025458826_000 | computation | Reference Data From Materials Project: {formula:TiFe3Sb2(PO4)6,spaceGroup:R3,id:mp-776046} |
| RD_230029752443_000 | computation | Reference Data From Materials Project: {formula:Cu2WO4,spaceGroup:P-1,id:mp-683666} |
| RD_230057709826_000 | computation | Reference Data From Materials Project: {formula:ErCl2,spaceGroup:P4_2/mnm,id:mp-861968} |
| RD_230073730547_000 | computation | Reference Data From Materials Project: {formula:Ba3Y4O9,spaceGroup:R3,id:mp-15751} |
| RD_230084479633_000 | computation | Reference Data From Materials Project: {formula:Mg2Au,spaceGroup:Pmnb,id:mp-11250} |
| RD_230089750722_000 | computation | Reference Data From Materials Project: {formula:Li2FeBO4,spaceGroup:P2_1/c,id:mp-761292} |
| RD_230101985020_000 | computation | Reference Data From Materials Project: {formula:B10H13,spaceGroup:Pbca,id:mp-776402} |
| RD_230106262516_000 | computation | Reference Data From Materials Project: {formula:Na4Si2Te5,spaceGroup:P2_1/c,id:mp-569337} |
| RD_230107834572_000 | computation | Reference Data From Materials Project: {formula:K8Zr6BBr20,spaceGroup:Fm-3m,id:mp-866664} |
| RD_230116530657_000 | computation | Reference Data From Materials Project: {formula:Ce3(SiNi3)2,spaceGroup:Im-3m,id:mp-510324} |
| RD_230125435716_000 | computation | Reference Data From Materials Project: {formula:BH4NF4,spaceGroup:Pbnm,id:mp-720391} |
| RD_230165684015_000 | computation | Reference Data From Materials Project: {formula:TmSe,spaceGroup:Fm-3m,id:mp-2822} |
| RD_230204533521_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_230206852909_000 | computation | Reference Data From Materials Project: {formula:BeCl2,spaceGroup:P3_221,id:mp-569030} |
| RD_230213806542_000 | computation | Reference Data From Materials Project: {formula:BaS3,spaceGroup:P22_12_1,id:mp-556296} |
| RD_230220609291_000 | computation | Reference Data From Materials Project: {formula:GaTe4(MoSe)4,spaceGroup:F-43m,id:mp-14432} |
| RD_230226009050_000 | computation | Reference Data From Materials Project: {formula:Cu2H4C4N3O,spaceGroup:P2_1,id:mp-686268} |
| RD_230239775188_000 | computation | Reference Data From Materials Project: {formula:TlNi,spaceGroup:P6_3/mmc,id:mp-11524} |
| RD_230252101441_000 | computation | Reference Data From Materials Project: {formula:Na4V2O5,spaceGroup:Fddd,id:mp-775962} |
| RD_230282882143_000 | computation | Reference Data From Materials Project: {formula:Sc2(SeO4)3,spaceGroup:P2_1/c,id:mp-11673} |
| RD_230288886810_000 | computation | Reference Data From Materials Project: {formula:HoCuAs2,spaceGroup:P4/nmm,id:mp-21364} |
| RD_230305160013_000 | computation | Reference Data From Materials Project: {formula:Tl3CoCl5,spaceGroup:I4/mcm,id:mp-27333} |
| RD_230313445018_000 | computation | Reference Data From Materials Project: {formula:NaAl(MoO4)2,spaceGroup:C2/c,id:mp-565569} |
| RD_230344878980_000 | computation | Reference Data From Materials Project: {formula:Dy2MgAl,spaceGroup:Fm-3m,id:mp-865006} |
| RD_230349747395_000 | computation | Reference Data From Materials Project: {formula:Li2CuGe,spaceGroup:F-43m,id:mp-35841} |
| RD_230364174377_000 | computation | Reference Data From Materials Project: {formula:GaHg2SbCl4,spaceGroup:Pcan,id:mp-571190} |
| RD_230379037397_000 | computation | Reference Data From Materials Project: {formula:Y2Hg2O5,spaceGroup:Pn2_1a,id:mp-769289} |
| RD_230391989813_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:P1,id:mp-780806} |
| RD_230402337597_000 | computation | Reference Data From Materials Project: {formula:CuH3NCl,spaceGroup:I2_13,id:mp-866635} |
| RD_230444724238_000 | computation | Reference Data From Materials Project: {formula:NiS2,spaceGroup:Fm-3m,id:mp-849053} |
| RD_230444957377_000 | computation | Reference Data From Materials Project: {formula:K9Ni2O7,spaceGroup:P2_13,id:mp-19676} |
| RD_230452268834_000 | computation | Reference Data From Materials Project: {formula:Li5Mn3Bi2(PO4)6,spaceGroup:P1,id:mp-775601} |
| RD_230470949138_000 | computation | Reference Data From Materials Project: {formula:Al4Cu2O7,spaceGroup:F-43m,id:mp-29225} |
| RD_230477057290_000 | computation | Reference Data From Materials Project: {formula:OsPtCl2,spaceGroup:F-43m,id:mp-631399} |
| RD_230532612865_000 | computation | Mn in AFLOW crystal prototype A_cP20_213_cd (beta-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_230537009599_000 | computation | Reference Data From Materials Project: {formula:Pu(SiOs)2,spaceGroup:I4/mmm,id:mp-21225} |
| RD_230547538464_000 | computation | Reference Data From Materials Project: {formula:Sm3In,spaceGroup:Pm-3m,id:mp-21202} |
| RD_230547900923_000 | computation | Reference Data From Materials Project: {formula:UP,spaceGroup:Fm-3m,id:mp-2011} |
| RD_230557719106_000 | computation | Reference Data From Materials Project: {formula:Y4Al2O9,spaceGroup:P2_1/c,id:mp-5409} |
| RD_230569487666_000 | computation | Reference Data From Materials Project: {formula:LuInRh2,spaceGroup:Fm-3m,id:mp-865884} |
| RD_230578009008_000 | computation | Reference Data From Materials Project: {formula:Gd4Ti(SeO)4,spaceGroup:C2/m,id:mp-554519} |
| RD_230607082905_000 | computation | Reference Data From Materials Project: {formula:TmTe,spaceGroup:P6_3/mmc,id:mp-10656} |
| RD_230619125568_000 | computation | Reference Data From Materials Project: {formula:Co2O3F,spaceGroup:Ccmm,id:mp-764371} |
| RD_230620724953_000 | computation | Reference Data From Materials Project: {formula:LiCa2Al,spaceGroup:Fm-3m,id:mp-862632} |
| RD_230638329371_000 | computation | Reference Data From Materials Project: {formula:In9(CuSe4)4,spaceGroup:P-43m,id:mp-21827} |
| RD_230669589725_000 | computation | Reference Data From Materials Project: {formula:Li5Fe3F14,spaceGroup:Pna2_1,id:mp-853244} |
| RD_230683182575_000 | computation | Reference Data From Materials Project: {formula:TiInRh2,spaceGroup:Fm-3m,id:mp-866170} |
| RD_230691918201_000 | computation | N in AFLOW crystal prototype A_cP8_198_2a (alpha-N2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_230692487493_000 | computation | Reference Data From Materials Project: {formula:Re2P,spaceGroup:Pmnb,id:mp-1637} |
| RD_230696928765_000 | computation | Reference Data From Materials Project: {formula:NaY(SeO3)2,spaceGroup:P2_1cn,id:mp-559053} |
| RD_230710946625_000 | computation | Reference Data From Materials Project: {formula:RbPO3,spaceGroup:Cmcm,id:mp-548658} |
| RD_230733049485_000 | computation | Reference Data From Materials Project: {formula:Pr2BiO2,spaceGroup:I4/mmm,id:mp-545539} |
| RD_230736754383_000 | computation | Reference Data From Materials Project: {formula:LiFe6Ge5,spaceGroup:R-3m,id:mp-652425} |
| RD_230738423234_000 | computation | Reference Data From Materials Project: {formula:PrPIr,spaceGroup:I4_1md,id:mp-12921} |
| RD_230752423686_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-780104} |
| RD_230800769249_000 | computation | Reference Data From Materials Project: {formula:CuBi(PSe3)2,spaceGroup:R-3,id:mp-683998} |
| RD_230806249100_000 | computation | Reference Data From Materials Project: {formula:YMgIn,spaceGroup:P-62m,id:mp-21503} |
| RD_230807782682_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(BO3)2,spaceGroup:P2_1/c,id:mp-779306} |
| RD_230815988149_000 | computation | Reference Data From Materials Project: {formula:MnBPbO4,spaceGroup:Pmnb,id:mp-25698} |
| RD_230822819045_000 | computation | Reference Data From Materials Project: {formula:Tb2Al3Si2,spaceGroup:C2/m,id:mp-3194} |
| RD_230826046204_000 | computation | Reference Data From Materials Project: {formula:FeNiN,spaceGroup:P4/mmm,id:mp-629397} |
| RD_230835221534_000 | computation | Reference Data From Materials Project: {formula:Ti4Fe(PO4)6,spaceGroup:R32,id:mp-565930} |
| RD_230863126192_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_230880831455_000 | computation | Reference Data From Materials Project: {formula:SiH12C2(NF3)2,spaceGroup:Pmnn,id:mp-556298} |
| RD_230887549158_000 | computation | Reference Data From Materials Project: {formula:HgO,spaceGroup:P2_1/m,id:mp-556859} |
| RD_230888557783_000 | computation | Reference Data From Materials Project: {formula:EuBi2BrO4,spaceGroup:P4/mmm,id:mp-669431} |
| RD_230904885379_000 | computation | Reference Data From Materials Project: {formula:UHg4(AsCl3)2,spaceGroup:Pbca,id:mp-570252} |
| RD_230908219865_000 | computation | Reference Data From Materials Project: {formula:BTe3(OF5)3,spaceGroup:P6_3/m,id:mp-561226} |
| RD_230922628100_000 | computation | NiTi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_230932206252_000 | computation | Rb in AFLOW crystal prototype A_oF16_70_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_230937706352_000 | computation | Reference Data From Materials Project: {formula:Li7Fe3(SiO6)2,spaceGroup:C2/m,id:mp-761782} |
| RD_230950130350_000 | computation | Reference Data From Materials Project: {formula:Rb3PO4,spaceGroup:Pcmn,id:mp-558170} |
| RD_230986119679_000 | computation | Reference Data From Materials Project: {formula:Na2CoP2O7,spaceGroup:P4_2/mnm,id:mp-24887} |
| RD_230988163593_000 | computation | Reference Data From Materials Project: {formula:Yb4Sb3,spaceGroup:I-43d,id:mp-1295} |
| RD_231012406551_000 | computation | Reference Data From Materials Project: {formula:Cs2Na2B10O17,spaceGroup:C2/c,id:mp-559557} |
| RD_231060948623_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P-31c,id:mp-559145} |
| RD_231089631339_000 | computation | Reference Data From Materials Project: {formula:NaNdMnWO6,spaceGroup:P2_1,id:mp-25017} |
| RD_231097858360_000 | computation | Reference Data From Materials Project: {formula:NaLiTe,spaceGroup:Pmnb,id:mp-8754} |
| RD_231103982971_000 | computation | Reference Data From Materials Project: {formula:La23Mg4Ni7,spaceGroup:P6_3mc,id:mp-581781} |
| RD_231122176385_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_231122233659_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P2_1/c,id:mp-765460} |
| RD_231134785734_000 | computation | Reference Data From Materials Project: {formula:Li3CuP2O7,spaceGroup:P-1,id:mp-781753} |
| RD_231137323902_000 | computation | Reference Data From Materials Project: {formula:SrAl2P2(O4F)2,spaceGroup:P2_12_12_1,id:mp-9512} |
| RD_231174648489_000 | computation | Reference Data From Materials Project: {formula:KNaMg5(Si2O5)6,spaceGroup:P-62c,id:mp-690914} |
| RD_231187786284_000 | computation | Reference Data From Materials Project: {formula:Mg(FeO2)2,spaceGroup:Fd-3m,id:mp-608885} |
| RD_231204552401_000 | computation | Reference Data From Materials Project: {formula:BaLaBr5,spaceGroup:P2_1/m,id:mp-770405} |
| RD_231213282567_000 | computation | Reference Data From Materials Project: {formula:Mn2(PO4)3,spaceGroup:R-3,id:mp-31941} |
| RD_231228355628_000 | computation | Reference Data From Materials Project: {formula:NaVCSO7,spaceGroup:P2_1,id:mp-772693} |
| RD_231307460321_000 | computation | Reference Data From Materials Project: {formula:Ca2Se3O8,spaceGroup:P-1,id:mp-28535} |
| RD_231313268753_000 | computation | Reference Data From Materials Project: {formula:MnAlIr2,spaceGroup:Fm-3m,id:mp-864950} |
| RD_231334900421_000 | computation | FeO in AFLOW crystal prototype A2B3_oP40_33_4a_6a (kappa-alumina). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_231345388612_000 | computation | Reference Data From Materials Project: {formula:NaCrPCO7,spaceGroup:P2_1,id:mp-769599} |
| RD_231349518399_000 | computation | Reference Data From Materials Project: {formula:LaCO3F,spaceGroup:P-62m,id:mp-638731} |
| RD_231353636183_000 | computation | Reference Data From Materials Project: {formula:ScGaRu2,spaceGroup:Fm-3m,id:mp-867156} |
| RD_231357854917_000 | computation | Reference Data From Materials Project: {formula:U(CrC)4,spaceGroup:I4/m,id:mp-2971} |
| RD_231386025819_000 | computation | Reference Data From Materials Project: {formula:ZrAl3,spaceGroup:Pm-3m,id:mp-569775} |
| RD_231386919163_000 | computation | Reference Data From Materials Project: {formula:Li7Mn10O24,spaceGroup:C2,id:mp-691123} |
| RD_231390023593_000 | computation | Reference Data From Materials Project: {formula:Tl8Ge5O14,spaceGroup:R-3c,id:mp-27271} |
| RD_231412890577_000 | computation | Reference Data From Materials Project: {formula:LiHo2Os,spaceGroup:Fm-3m,id:mp-867269} |
| RD_231420983716_000 | computation | Reference Data From Materials Project: {formula:Li4TiCrO6,spaceGroup:P1,id:mp-771213} |
| RD_231438115238_000 | computation | Reference Data From Materials Project: {formula:Lu(SiRh)2,spaceGroup:I4/mmm,id:mp-3108} |
| RD_231446939946_000 | computation | Reference Data From Materials Project: {formula:Ca3Si(ClO2)2,spaceGroup:P2_1/c,id:mp-540868} |
| RD_231470156225_000 | computation | Reference Data From Materials Project: {formula:CuSe2,spaceGroup:Pmnn,id:mp-2000} |
| RD_231476152657_000 | computation | Reference Data From Materials Project: {formula:MnSe,spaceGroup:Fm-3m,id:mp-972} |
| RD_231478368206_000 | computation | Reference Data From Materials Project: {formula:Cs2NiO2,spaceGroup:I4/mmm,id:mp-769864} |
| RD_231485982178_000 | computation | Reference Data From Materials Project: {formula:MnCrO4,spaceGroup:C2/m,id:mp-769911} |
| RD_231486626139_000 | computation | Reference Data From Materials Project: {formula:H3NO4,spaceGroup:P2_1cn,id:mp-706430} |
| RD_231507623746_000 | computation | Reference Data From Materials Project: {formula:Mn3Cr3(WO8)2,spaceGroup:P1,id:mp-778921} |
| RD_231534119331_000 | computation | Reference Data From Materials Project: {formula:LiV3O8,spaceGroup:Pm,id:mp-775075} |
| RD_231535198212_000 | computation | Reference Data From Materials Project: {formula:Cs2UTa6(Cl5O)3,spaceGroup:P-31c,id:mp-669339} |
| RD_231542459246_000 | computation | Reference Data From Materials Project: {formula:H(CO)2,spaceGroup:Pm,id:mp-675395} |
| RD_231546917268_000 | computation | Reference Data From Materials Project: {formula:Fe3P2(HO)16,spaceGroup:C2/m,id:mp-742859} |
| RD_231555956427_000 | computation | Reference Data From Materials Project: {formula:KP(HO2)2,spaceGroup:I-4,id:mp-695799} |
| RD_231587753304_000 | computation | Reference Data From Materials Project: {formula:C2Se3N2,spaceGroup:Pbnm,id:mp-542699} |
| RD_231590286235_000 | computation | Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:C2,id:mp-764832} |
| RD_231600403769_000 | computation | Reference Data From Materials Project: {formula:Rb2U(N2O7)2,spaceGroup:P2_1/c,id:mp-561966} |
| RD_231612523446_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_231628762529_000 | computation | Reference Data From Materials Project: {formula:K2S2NO7,spaceGroup:P-1,id:mp-555388} |
| RD_231636872233_000 | computation | Reference Data From Materials Project: {formula:HfO2,spaceGroup:Pbca,id:mp-775757} |
| RD_231652647677_000 | computation | Reference Data From Materials Project: {formula:HgPbF6,spaceGroup:R-3,id:mp-35659} |
| RD_231667862792_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_231684554780_000 | computation | Reference Data From Materials Project: {formula:In2WO6,spaceGroup:P2_12_12_1,id:mp-773410} |
| RD_231692218902_000 | computation | Reference Data From Materials Project: {formula:CeMgNi4,spaceGroup:F-43m,id:mp-13435} |
| RD_231707486042_000 | computation | Reference Data From Materials Project: {formula:HfGaPd,spaceGroup:P-62c,id:mp-20381} |
| RD_231716716611_000 | computation | Reference Data From Materials Project: {formula:La2RuO5,spaceGroup:P2_1/c,id:mp-5299} |
| RD_231745452049_000 | computation | Reference Data From Materials Project: {formula:Hg,spaceGroup:R-3m,id:mp-611219} |
| RD_231752647583_000 | computation | OZn 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_231755168117_000 | computation | Reference Data From Materials Project: {formula:GeXeF10,spaceGroup:Pmcn,id:mp-556130} |
| RD_231763986597_000 | computation | Reference Data From Materials Project: {formula:Be2CdP,spaceGroup:Fm-3m,id:mp-631489} |
| RD_231764824501_000 | computation | Reference Data From Materials Project: {formula:Mg2Mn3O8,spaceGroup:R3m,id:mp-771763} |
| RD_231771697413_000 | computation | AlU 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_231788035671_000 | computation | MnSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_231788922388_000 | computation | Reference Data From Materials Project: {formula:H32WC8N4Cl7,spaceGroup:P22_12_1,id:mp-568081} |
| RD_231804383229_000 | computation | Reference Data From Materials Project: {formula:SrLaCl5,spaceGroup:P2_1/c,id:mp-768597} |
| RD_231809450833_000 | computation | Reference Data From Materials Project: {formula:Mn(FeO2)2,spaceGroup:P1,id:mp-697842} |
| RD_231811271481_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-569964} |
| RD_231887000628_000 | computation | Reference Data From Materials Project: {formula:LiIrRh,spaceGroup:F-43m,id:mp-631269} |
| RD_231941139631_000 | computation | Reference Data From Materials Project: {formula:U2Cr30P19,spaceGroup:P-6,id:mp-21819} |
| RD_231949476498_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_231958090097_000 | computation | Reference Data From Materials Project: {formula:Hg3(NO4)2,spaceGroup:Pbca,id:mp-559722} |
| RD_231987111128_000 | computation | Reference Data From Materials Project: {formula:LaMn2O5,spaceGroup:Pmcb,id:mp-25694} |
| RD_231995166882_000 | computation | Reference Data From Materials Project: {formula:LiTiTe2,spaceGroup:P-3m1,id:mp-10189} |
| RD_231995944224_000 | computation | Reference Data From Materials Project: {formula:Ca(AlGe)2,spaceGroup:P-3m1,id:mp-3862} |
| RD_232003568286_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(PO4)3,spaceGroup:R-3,id:mp-19430} |
| RD_232003710469_000 | computation | Reference Data From Materials Project: {formula:Ga2Te2MoO10,spaceGroup:Pmnb,id:mp-566566} |
| RD_232018702897_000 | computation | Reference Data From Materials Project: {formula:TmGaRh2,spaceGroup:Fm-3m,id:mp-865195} |
| RD_232022165320_000 | computation | Reference Data From Materials Project: {formula:Sm2IrPd,spaceGroup:Fm-3m,id:mp-867142} |
| RD_232044349832_000 | computation | Reference Data From Materials Project: {formula:TmCuSe2,spaceGroup:P3m1,id:mp-36209} |
| RD_232046777379_000 | computation | Reference Data From Materials Project: {formula:TaCoSn2,spaceGroup:F-43m,id:mp-631635} |
| RD_232066281118_000 | computation | Reference Data From Materials Project: {formula:ScCo3C,spaceGroup:Pm-3m,id:mp-10270} |
| RD_232075784153_000 | computation | Reference Data From Materials Project: {formula:CaMgTl2,spaceGroup:Fm-3m,id:mp-867266} |
| RD_232091516392_000 | computation | Reference Data From Materials Project: {formula:Li2FeOF3,spaceGroup:Pc,id:mp-764977} |
| RD_232100399808_000 | computation | Ge in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_232108577516_000 | computation | Reference Data From Materials Project: {formula:Y(AlSi)2,spaceGroup:P-3m1,id:mp-10435} |
| RD_232124676261_000 | computation | Reference Data From Materials Project: {formula:Li10CoNi9O20,spaceGroup:P1,id:mp-765279} |
| RD_232136016407_000 | computation | Reference Data From Materials Project: {formula:Sm2InGe2,spaceGroup:P4/mbm,id:mp-21222} |
| RD_232141051357_000 | computation | Reference Data From Materials Project: {formula:SbXeF9,spaceGroup:P2_1/c,id:mp-27238} |
| RD_232141915733_000 | computation | Reference Data From Materials Project: {formula:HfPbO3,spaceGroup:Pm-3m,id:mp-22535} |
| RD_232142106492_000 | computation | Reference Data From Materials Project: {formula:AcGe3,spaceGroup:P6_3/mmc,id:mp-862665} |
| RD_232142494078_000 | computation | Reference Data From Materials Project: {formula:Ho10Ti6O27,spaceGroup:Cm,id:mp-530797} |
| RD_232168292572_000 | computation | Reference Data From Materials Project: {formula:Fe(HO)2,spaceGroup:P-3m1,id:mp-626680} |
| RD_232173146353_000 | computation | Reference Data From Materials Project: {formula:Pr(NiGe)2,spaceGroup:I4/mmm,id:mp-5819} |
| RD_232190505034_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-865196} |
| RD_232203269096_000 | computation | Reference Data From Materials Project: {formula:YHg,spaceGroup:Pm-3m,id:mp-2399} |
| RD_232206030517_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3NiO8,spaceGroup:P6_3mc,id:mp-772391} |
| RD_232215554865_000 | computation | Reference Data From Materials Project: {formula:Bi28Mo2O47,spaceGroup:P1,id:mp-698611} |
| RD_232228877235_000 | computation | Reference Data From Materials Project: {formula:BaLi(B3O5)3,spaceGroup:R-3c,id:mp-558890} |
| RD_232230256162_000 | computation | Reference Data From Materials Project: {formula:YbCo2,spaceGroup:Fd-3m,id:mp-281} |
| RD_232231225012_000 | computation | Reference Data From Materials Project: {formula:Li2CoGeO4,spaceGroup:Pc,id:mp-769776} |
| RD_232246142320_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Cu3(WO8)2,spaceGroup:Cm,id:mp-761672} |
| RD_232251732296_000 | computation | Reference Data From Materials Project: {formula:KHoS2,spaceGroup:R-3m,id:mp-15786} |
| RD_232263520132_000 | computation | Reference Data From Materials Project: {formula:KBrF4,spaceGroup:I4/mcm,id:mp-556565} |
| RD_232267614130_000 | computation | Reference Data From Materials Project: {formula:MgGeRh2,spaceGroup:Fm-3m,id:mp-865162} |
| RD_232285703906_000 | computation | Reference Data From Materials Project: {formula:NdSnRh,spaceGroup:P-62m,id:mp-567214} |
| RD_232287912854_000 | computation | Reference Data From Materials Project: {formula:Na2Co(NO3)4,spaceGroup:P2_1/c,id:mp-645487} |
| RD_232292835445_000 | computation | Reference Data From Materials Project: {formula:Pm2AgPt,spaceGroup:Fm-3m,id:mp-862989} |
| RD_232294417627_000 | computation | Reference Data From Materials Project: {formula:TbBaO3,spaceGroup:Imcm,id:mp-5735} |
| RD_232323864448_000 | computation | Reference Data From Materials Project: {formula:Yb7In(CoGe3)4,spaceGroup:P4/m,id:mp-641845} |
| RD_232371852617_000 | computation | Reference Data From Materials Project: {formula:Li2VOF5,spaceGroup:P3_1,id:mp-765925} |
| RD_232383434197_000 | computation | Reference Data From Materials Project: {formula:CsBa(BO2)3,spaceGroup:P321,id:mp-556936} |
| RD_232435419509_000 | computation | AlH in AFLOW crystal prototype AB3_hR8_167_b_e (metal-oxide; O1Zr3, ICSD #27023). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_232438009572_000 | computation | Reference Data From Materials Project: {formula:Ge3N4,spaceGroup:I-43d,id:mp-571281} |
| RD_232447580392_000 | computation | Reference Data From Materials Project: {formula:Ho3InC,spaceGroup:Pm-3m,id:mp-10356} |
| RD_232451316109_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_232453960206_000 | computation | Reference Data From Materials Project: {formula:Fe,spaceGroup:Im-3m,id:mp-13} |
| RD_232455694809_000 | computation | ClK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_232462647980_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:R3m,id:mp-556468} |
| RD_232463549106_000 | computation | Reference Data From Materials Project: {formula:RbPdF3,spaceGroup:Pm-3m,id:mp-9060} |
| RD_232472296535_000 | computation | Reference Data From Materials Project: {formula:Mn3CrO8,spaceGroup:R-3m,id:mp-773365} |
| RD_232474881808_000 | computation | Reference Data From Materials Project: {formula:CrHO2,spaceGroup:R3m,id:mp-24927} |
| RD_232475318563_000 | computation | Reference Data From Materials Project: {formula:ZrInCu2,spaceGroup:Fm-3m,id:mp-623134} |
| RD_232478459313_000 | computation | Reference Data From Materials Project: {formula:Mg2AgPt,spaceGroup:Fm-3m,id:mp-864932} |
| RD_232493225660_000 | computation | Reference Data From Materials Project: {formula:BaUO4,spaceGroup:Pbcm,id:mp-5611} |
| RD_232497440245_000 | computation | Reference Data From Materials Project: {formula:GdInRh,spaceGroup:P-62m,id:mp-623043} |
| RD_232500998725_000 | computation | Reference Data From Materials Project: {formula:Ba2YFe3O8,spaceGroup:P4/mmm,id:mp-565449} |
| RD_232510583410_000 | computation | Reference Data From Materials Project: {formula:LiZnSb,spaceGroup:P6_3mc,id:mp-9919} |
| RD_232515974803_000 | computation | Reference Data From Materials Project: {formula:SbSBr,spaceGroup:Pmnb,id:mp-22971} |
| RD_232521795303_000 | computation | Reference Data From Materials Project: {formula:Na5Cr3F14,spaceGroup:P2_1/c,id:mp-565702} |
| RD_232521809381_000 | computation | Reference Data From Materials Project: {formula:FeH12C2S2(O2F)6,spaceGroup:C2/m,id:mp-743577} |
| RD_232524689303_000 | computation | ClK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_232528936655_000 | computation | Reference Data From Materials Project: {formula:KMn4(PO4)3,spaceGroup:Pmnb,id:mp-19614} |
| RD_232554976701_000 | computation | Reference Data From Materials Project: {formula:CeCrO3,spaceGroup:Pm-3m,id:mp-24915} |
| RD_232599647808_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Co3(NiO8)2,spaceGroup:Cm,id:mp-762156} |
| RD_232609156542_000 | computation | Reference Data From Materials Project: {formula:MnFe3(PO4)4,spaceGroup:Pc,id:mp-767822} |
| RD_232623002917_000 | computation | Reference Data From Materials Project: {formula:La4Mo7O27,spaceGroup:Pbc2_1,id:mp-647867} |
| RD_232651948487_000 | computation | Reference Data From Materials Project: {formula:KNbO3,spaceGroup:Pm-3m,id:mp-935811} |
| RD_232654722294_000 | computation | Reference Data From Materials Project: {formula:GeO2,spaceGroup:P3_121,id:mp-20893} |
| RD_232659256949_000 | computation | Reference Data From Materials Project: {formula:Li5TiN3,spaceGroup:P1,id:mp-686129} |
| RD_232661097630_000 | computation | Reference Data From Materials Project: {formula:Mg5Rh2,spaceGroup:P6_3/mmc,id:mp-30778} |
| RD_232662593080_000 | computation | Reference Data From Materials Project: {formula:KErS2,spaceGroup:R-3m,id:mp-4326} |
| RD_232664996248_000 | computation | Reference Data From Materials Project: {formula:Ba2B2O5,spaceGroup:P2_1/c,id:mp-768345} |
| RD_232673411678_000 | computation | Reference Data From Materials Project: {formula:Tb2Cu(GeO3)4,spaceGroup:P-1,id:mp-10966} |
| RD_232674027028_000 | computation | Reference Data From Materials Project: {formula:GeH3Cl,spaceGroup:Cmc2_1,id:mp-28369} |
| RD_232679490537_000 | computation | Reference Data From Materials Project: {formula:TiN,spaceGroup:Fm-3m,id:mp-492} |
| RD_232684506322_000 | computation | Ni in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_232695026488_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_232707708287_000 | computation | Reference Data From Materials Project: {formula:Ag2H16O9,spaceGroup:P2_1/c,id:mp-778019} |
| RD_232709063232_000 | computation | HZr in AFLOW crystal prototype AB_tP4_131_e_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_232714709242_000 | computation | Reference Data From Materials Project: {formula:CrWO4,spaceGroup:Fmmm,id:mp-609356} |
| RD_232718242612_000 | computation | Reference Data From Materials Project: {formula:TbCd,spaceGroup:Pm-3m,id:mp-721} |
| RD_232720379883_000 | computation | Reference Data From Materials Project: {formula:YH3,spaceGroup:P-3c1,id:mp-23706} |
| RD_232724175519_000 | computation | Reference Data From Materials Project: {formula:Fe3Te2(CO)9,spaceGroup:P-1,id:mp-652337} |
| RD_232725814173_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_232733790287_000 | computation | Reference Data From Materials Project: {formula:Tb4Ga6FeGe6,spaceGroup:Im-3m,id:mp-630372} |
| RD_232753753437_000 | computation | Reference Data From Materials Project: {formula:Li4MnV3(P2O7)4,spaceGroup:P1,id:mp-775256} |
| RD_232762151800_000 | computation | Reference Data From Materials Project: {formula:Er2InPd2,spaceGroup:P4/mbm,id:mp-12689} |
| RD_232769447464_000 | computation | Reference Data From Materials Project: {formula:RbU2H5C4O15,spaceGroup:P2_1/m,id:mp-605406} |
| RD_232787035725_000 | computation | Reference Data From Materials Project: {formula:Tm2CoIr,spaceGroup:Fm-3m,id:mp-865309} |
| RD_232803995465_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571514} |
| RD_232805174169_000 | computation | Reference Data From Materials Project: {formula:Ce3Te4,spaceGroup:I-43d,id:mp-22422} |
| RD_232809839969_000 | computation | Reference Data From Materials Project: {formula:RbClO4,spaceGroup:Pmcn,id:mp-28433} |
| RD_232827511805_000 | computation | Reference Data From Materials Project: {formula:Ca(H8O5)2,spaceGroup:P1,id:mp-626275} |
| RD_232849926266_000 | computation | Reference Data From Materials Project: {formula:ScRu2,spaceGroup:P6_3/mmc,id:mp-567750} |
| RD_232860773714_000 | computation | Reference Data From Materials Project: {formula:KTaS5,spaceGroup:P2_1/c,id:mp-31308} |
| RD_232890850576_000 | computation | AlNi in AFLOW crystal prototype A3B2_hP5_164_ad_d (Al3Ni2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_232925712755_000 | computation | Reference Data From Materials Project: {formula:Ti3Zn3N,spaceGroup:Fd-3m,id:mp-697075} |
| RD_232943522877_000 | computation | Reference Data From Materials Project: {formula:Ba(Sb3Ru)4,spaceGroup:Im3,id:mp-9976} |
| RD_232954537603_000 | computation | Reference Data From Materials Project: {formula:Ni3S4,spaceGroup:Fd-3m,id:mp-1050} |
| RD_232955705861_000 | computation | Reference Data From Materials Project: {formula:LiCaPO4,spaceGroup:P31c,id:mp-16804} |
| RD_232960354340_000 | computation | Reference Data From Materials Project: {formula:Sr3Rh4Pb13,spaceGroup:Pm-3n,id:mp-680654} |
| RD_232984389927_000 | computation | CuH 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_232988531343_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_731346528851_000 and ClusterEnergyAndForces_5atom_Si__TE_731346528851_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_233004412405_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:P1,id:mp-781617} |
| RD_233006977749_000 | computation | Reference Data From Materials Project: {formula:Li2MnV3O8,spaceGroup:P31c,id:mp-775278} |
| RD_233015838531_000 | computation | Reference Data From Materials Project: {formula:Ca2Al4Si8H14O31,spaceGroup:P1,id:mp-743762} |
| RD_233039734576_000 | computation | Reference Data From Materials Project: {formula:SrH6(CO3)2,spaceGroup:P2_12_12_1,id:mp-601265} |
| RD_233053633363_000 | computation | U in AFLOW crystal prototype A_oC4_63_c (alpha-Uranium). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_233055536092_000 | computation | Reference Data From Materials Project: {formula:Sn2(PO3)5,spaceGroup:Pc,id:mp-26950} |
| RD_233062385007_000 | computation | Reference Data From Materials Project: {formula:AsH8CN3O4,spaceGroup:P2_1/c,id:mp-23666} |
| RD_233066453350_000 | computation | Reference Data From Materials Project: {formula:Mn(CoO3)2,spaceGroup:Ccme,id:mp-765885} |
| RD_233070448632_000 | computation | Reference Data From Materials Project: {formula:Na2In5Au6,spaceGroup:Pm3,id:mp-607437} |
| RD_233123393717_000 | computation | Au in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_233129204506_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_233130683651_000 | computation | Reference Data From Materials Project: {formula:Sr8Fe8O23,spaceGroup:I4/mmm,id:mp-19004} |
| RD_233132641860_000 | computation | Reference Data From Materials Project: {formula:CsCu3As8H24C8(IO2)4,spaceGroup:P-1,id:mp-605196} |
| RD_233151277847_000 | computation | CdSe in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_233176776615_000 | computation | Reference Data From Materials Project: {formula:RhF3,spaceGroup:P321,id:mp-21208} |
| RD_233191586825_000 | computation | Reference Data From Materials Project: {formula:CdBr2,spaceGroup:P6_3mc,id:mp-27934} |
| RD_233195793148_000 | computation | Reference Data From Materials Project: {formula:Sm3S4,spaceGroup:I-43d,id:mp-2038} |
| RD_233203649555_000 | computation | Reference Data From Materials Project: {formula:Gd3PbC,spaceGroup:Pm-3m,id:mp-19958} |
| RD_233214965417_000 | computation | Reference Data From Materials Project: {formula:LiCrP2O7,spaceGroup:P2_1/c,id:mp-705361} |
| RD_233222668889_000 | computation | Reference Data From Materials Project: {formula:Pu2Si4Tc3,spaceGroup:P2_1/c,id:mp-20934} |
| RD_233246095397_000 | computation | Reference Data From Materials Project: {formula:Ga2Te3,spaceGroup:Cm,id:mp-32580} |
| RD_233249505989_000 | computation | Reference Data From Materials Project: {formula:LiWCl6,spaceGroup:R3,id:mp-570512} |
| RD_233281045904_000 | computation | Reference Data From Materials Project: {formula:NdCo2,spaceGroup:Fd-3m,id:mp-445} |
| RD_233283087110_000 | computation | Reference Data From Materials Project: {formula:SrCrO4,spaceGroup:P2_1/c,id:mp-542885} |
| RD_233283860814_000 | computation | Reference Data From Materials Project: {formula:CePrO2,spaceGroup:I4_1/amd,id:mp-755658} |
| RD_233290760254_000 | computation | Reference Data From Materials Project: {formula:SnTe,spaceGroup:F-43m,id:mp-16364} |
| RD_233300292720_000 | computation | Reference Data From Materials Project: {formula:Ba(Mo3O5)2,spaceGroup:Pmcn,id:mp-555478} |
| RD_233307152170_000 | computation | Reference Data From Materials Project: {formula:TiCoAs,spaceGroup:F-43m,id:mp-961700} |
| RD_233307960385_000 | computation | Reference Data From Materials Project: {formula:Ni3N,spaceGroup:P6_322,id:mp-2033} |
| RD_233311693497_000 | computation | Reference Data From Materials Project: {formula:LaZnPO,spaceGroup:P4/nmm,id:mp-7060} |
| RD_233317337762_000 | computation | Reference Data From Materials Project: {formula:Ni3OF5,spaceGroup:P2_1,id:mp-763929} |
| RD_233404807052_000 | computation | Reference Data From Materials Project: {formula:Ca6Nd6ScMn11O36,spaceGroup:P1,id:mp-698723} |
| RD_233422749938_000 | computation | Reference Data From Materials Project: {formula:Li20Co21O40,spaceGroup:P1,id:mp-705640} |
| RD_233445282368_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:C2/m,id:mp-766454} |
| RD_233445853636_000 | computation | Reference Data From Materials Project: {formula:Cs3BiO3,spaceGroup:P2_13,id:mp-29505} |
| RD_233467702075_000 | computation | Reference Data From Materials Project: {formula:BeCl2,spaceGroup:I-43m,id:mp-570227} |
| RD_233483354787_000 | computation | Reference Data From Materials Project: {formula:DyNiSb,spaceGroup:F-43m,id:mp-4510} |
| RD_233496651345_000 | computation | Reference Data From Materials Project: {formula:YMgZn,spaceGroup:P-62m,id:mp-6908} |
| RD_233504430746_000 | computation | Reference Data From Materials Project: {formula:Li3Ni(BO2)5,spaceGroup:P-1,id:mp-771081} |
| RD_233535189590_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6SO12,spaceGroup:I-43m,id:mp-8876} |
| RD_233544296098_000 | computation | Reference Data From Materials Project: {formula:RbP(HO2)2,spaceGroup:F2dd,id:mp-23667} |
| RD_233548836579_000 | computation | Reference Data From Materials Project: {formula:Li3Co(BO3)2,spaceGroup:P-1,id:mp-778571} |
| RD_233549355185_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe3O8,spaceGroup:R-3m,id:mp-775094} |
| RD_233558820673_000 | computation | Reference Data From Materials Project: {formula:YMn4(CuO4)3,spaceGroup:Im3,id:mp-504836} |
| RD_233561518807_000 | computation | Reference Data From Materials Project: {formula:Li3V2Cr2O8,spaceGroup:P-1,id:mp-850135} |
| RD_233561660058_000 | computation | Reference Data From Materials Project: {formula:MnC5(O2F)2,spaceGroup:P2_1/c,id:mp-566804} |
| RD_233573553580_000 | computation | Reference Data From Materials Project: {formula:CsNiF3,spaceGroup:P6_3/mmc,id:mp-611608} |
| RD_233593917404_000 | computation | Reference Data From Materials Project: {formula:LiV2O4,spaceGroup:Fd-3m,id:mp-19394} |
| RD_233609259372_000 | computation | Reference Data From Materials Project: {formula:VOsCl,spaceGroup:F-43m,id:mp-631436} |
| RD_233610885988_000 | computation | Reference Data From Materials Project: {formula:DyZn2,spaceGroup:Imcm,id:mp-570093} |
| RD_233615986451_000 | computation | Reference Data From Materials Project: {formula:Rb3Cu2Cl7,spaceGroup:Ccce,id:mp-27804} |
| RD_233637108543_000 | computation | Reference Data From Materials Project: {formula:Ce21Fe8Bi7C12,spaceGroup:Fm-3m,id:mp-647805} |
| RD_233643429724_000 | computation | Reference Data From Materials Project: {formula:H9BrO4,spaceGroup:P2_1,id:mp-625652} |
| RD_233661509282_000 | computation | Reference Data From Materials Project: {formula:NaLaH2S2O9,spaceGroup:P3_1,id:mp-677384} |
| RD_233669518137_000 | computation | Reference Data From Materials Project: {formula:AgBr,spaceGroup:Fm-3m,id:mp-23231} |
| RD_233670279950_000 | computation | Reference Data From Materials Project: {formula:Yb2LiPd,spaceGroup:Fm-3m,id:mp-864771} |
| RD_233701978548_000 | computation | Reference Data From Materials Project: {formula:Y3GaC,spaceGroup:Pm-3m,id:mp-10601} |
| RD_233720538961_000 | computation | Reference Data From Materials Project: {formula:LaMgRh,spaceGroup:Pmnb,id:mp-569186} |
| RD_233744508144_000 | computation | Reference Data From Materials Project: {formula:Te2OsCl12,spaceGroup:P-1,id:mp-28866} |
| RD_233748704924_000 | computation | Reference Data From Materials Project: {formula:K2GaAs2,spaceGroup:P2_1/c,id:mp-15415} |
| RD_233749131074_000 | computation | HgTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_233763894580_000 | computation | Reference Data From Materials Project: {formula:Li2TiCo2O5,spaceGroup:C2,id:mp-769646} |
| RD_233776350317_000 | computation | Reference Data From Materials Project: {formula:K2Zn2(SO4)3,spaceGroup:P2_13,id:mp-6115} |
| RD_233807319903_000 | computation | Reference Data From Materials Project: {formula:HfMo2,spaceGroup:Fd-3m,id:mp-2363} |
| RD_233812145472_000 | computation | Reference Data From Materials Project: {formula:Ba2BeGa,spaceGroup:F-43m,id:mp-631574} |
| RD_233820244778_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 64-atom simple hexagonal unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_935045304211_000 and TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_935045304211_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 6 x 6 x 6 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 108 irredundant k-points). |
| RD_233833072953_000 | computation | Reference Data From Materials Project: {formula:TmIn3,spaceGroup:Pm-3m,id:mp-21177} |
| RD_233833622319_000 | computation | Reference Data From Materials Project: {formula:Li2MnSi3O8,spaceGroup:P2_1,id:mp-761653} |
| RD_233854790208_000 | computation | Reference Data From Materials Project: {formula:H2,spaceGroup:I4/mmm,id:mp-632291} |
| RD_233855849825_000 | computation | Reference Data From Materials Project: {formula:BaLaCuRuO6,spaceGroup:I-4,id:mp-41057} |
| RD_233861928059_000 | computation | Reference Data From Materials Project: {formula:SrV2(AsO5)2,spaceGroup:P2_12_12_1,id:mp-19513} |
| RD_233870910720_000 | computation | Reference Data From Materials Project: {formula:K3Mn2O8,spaceGroup:R-3m,id:mp-510713} |
| RD_233883524453_000 | computation | Reference Data From Materials Project: {formula:PBr5,spaceGroup:Pcmb,id:mp-22874} |
| RD_233901435952_000 | computation | Reference Data From Materials Project: {formula:Li3Co2NiO6,spaceGroup:C2/m,id:mp-765538} |
| RD_233903779187_000 | computation | Reference Data From Materials Project: {formula:Mn(SbO3)2,spaceGroup:C2/m,id:mp-690561} |
| RD_233910541840_000 | computation | Reference Data From Materials Project: {formula:K2BaCu(NO2)6,spaceGroup:Fmmm,id:mp-12145} |
| RD_233919545144_000 | computation | Reference Data From Materials Project: {formula:Sb6O13,spaceGroup:P2_1/m,id:mp-684679} |
| RD_233924105105_000 | computation | Reference Data From Materials Project: {formula:LiAgF4,spaceGroup:C2/m,id:mp-867712} |
| RD_233944369236_000 | computation | Reference Data From Materials Project: {formula:K(CoS)2,spaceGroup:I4/mmm,id:mp-12079} |
| RD_233965660927_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:I4_1/amd,id:mp-775788} |
| RD_233967952283_000 | computation | Reference Data From Materials Project: {formula:Zn(IO3)2,spaceGroup:P2_1,id:mp-23360} |
| RD_233972370166_000 | computation | Reference Data From Materials Project: {formula:PaTlAu2,spaceGroup:Fm-3m,id:mp-862830} |
| RD_233972929710_000 | computation | Reference Data From Materials Project: {formula:Fe3Co5O16,spaceGroup:Cm,id:mp-771657} |
| RD_234005076078_000 | computation | Reference Data From Materials Project: {formula:PrZn11,spaceGroup:I4_1/amd,id:mp-568148} |
| RD_234008769695_000 | computation | Reference Data From Materials Project: {formula:CdHClO,spaceGroup:P6_3mc,id:mp-644222} |
| RD_234011666308_000 | computation | Reference Data From Materials Project: {formula:MgMn2O4,spaceGroup:I4_1/amd,id:mp-32006} |
| RD_234020618868_000 | computation | Reference Data From Materials Project: {formula:CuCSN,spaceGroup:P6_3mc,id:mp-559044} |