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_955056058683_000 | computation | Reference Data From Materials Project: {formula:CdInS2,spaceGroup:P-3m1,id:mp-20519} |
| RD_955064544785_000 | computation | Reference Data From Materials Project: {formula:Na4Ge2Te5,spaceGroup:P-1,id:mp-28107} |
| RD_955095104359_000 | computation | Reference Data From Materials Project: {formula:MgIr2,spaceGroup:P6_3/mmc,id:mp-11883} |
| RD_955102843279_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(PO3)8,spaceGroup:C2,id:mp-540218} |
| RD_955105817613_000 | computation | Reference Data From Materials Project: {formula:HfGaCo2,spaceGroup:Fm-3m,id:mp-3576} |
| RD_955105980170_000 | computation | Reference Data From Materials Project: {formula:Li10Zn3(GeO4)4,spaceGroup:P1,id:mp-760348} |
| RD_955112985962_000 | computation | Reference Data From Materials Project: {formula:Na3Mo(OF)3,spaceGroup:R3,id:mp-18753} |
| RD_955114511718_000 | computation | Reference Data From Materials Project: {formula:LiAl(SiO3)2,spaceGroup:P1,id:mp-558808} |
| RD_955115977908_000 | computation | Reference Data From Materials Project: {formula:KLiMnS2,spaceGroup:I-4m2,id:mp-753940} |
| RD_955119053577_000 | computation | Reference Data From Materials Project: {formula:NaCe(PSe3)2,spaceGroup:P2_1/c,id:mp-569618} |
| RD_955148571631_000 | computation | Reference Data From Materials Project: {formula:CeCuGe,spaceGroup:P6_3/mmc,id:mp-20766} |
| RD_955148773571_000 | computation | NiZr in AFLOW crystal prototype A23B6_cF116_225_ad2f_e (Th6Mn23). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_955150956085_000 | computation | Reference Data From Materials Project: {formula:CsBe2F5,spaceGroup:P4_132,id:mp-27192} |
| RD_955153819901_000 | computation | Reference Data From Materials Project: {formula:SrP,spaceGroup:P-62m,id:mp-7931} |
| RD_955154410263_000 | computation | Reference Data From Materials Project: {formula:ZrC,spaceGroup:Fm-3m,id:mp-2795} |
| RD_955157776204_000 | computation | Reference Data From Materials Project: {formula:Fe4As5O13,spaceGroup:P-1,id:mp-505012} |
| RD_955212305349_000 | computation | Reference Data From Materials Project: {formula:CsSb2F7,spaceGroup:C2/c,id:mp-561569} |
| RD_955215840375_000 | computation | NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_955219298306_000 | computation | Reference Data From Materials Project: {formula:LiFeBO3,spaceGroup:P-6,id:mp-777255} |
| RD_955234838647_000 | computation | Reference Data From Materials Project: {formula:PuBe13,spaceGroup:Fm-3c,id:mp-337} |
| RD_955238629256_000 | computation | Reference Data From Materials Project: {formula:Ce3Co4Sn13,spaceGroup:Pm-3n,id:mp-21915} |
| RD_955250972086_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2/m,id:mp-558351} |
| RD_955271916913_000 | computation | Reference Data From Materials Project: {formula:Sr2LiSiO4F,spaceGroup:P2_1/m,id:mp-556066} |
| RD_955303835561_000 | computation | Reference Data From Materials Project: {formula:ErZn5,spaceGroup:P6/mmm,id:mp-569927} |
| RD_955329300960_000 | computation | Reference Data From Materials Project: {formula:Ga3Cl7,spaceGroup:Pc2_1n,id:mp-616204} |
| RD_955334159311_000 | computation | Reference Data From Materials Project: {formula:SrY2O4,spaceGroup:Pmnb,id:mp-17275} |
| RD_955336194143_000 | computation | Reference Data From Materials Project: {formula:Cs2ReCl6,spaceGroup:Fm-3m,id:mp-567942} |
| RD_955336525691_000 | computation | Reference Data From Materials Project: {formula:CaHgO2,spaceGroup:R-3m,id:mp-7041} |
| RD_955369785712_000 | computation | Reference Data From Materials Project: {formula:AgAuS2,spaceGroup:Pccm,id:mp-37920} |
| RD_955380004138_000 | computation | Reference Data From Materials Project: {formula:Li4V3FeO8,spaceGroup:R-3m,id:mp-765701} |
| RD_955407367272_000 | computation | Reference Data From Materials Project: {formula:GdTmO3,spaceGroup:Pnma,id:mp-756030} |
| RD_955425017942_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_955429069549_000 | computation | Reference Data From Materials Project: {formula:Li4Co3Sn(PO4)4,spaceGroup:Pm,id:mp-761455} |
| RD_955432127353_000 | computation | Reference Data From Materials Project: {formula:FeHO2,spaceGroup:Pnma,id:mp-625233} |
| RD_955435233168_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_372379074977_000 and ClusterEnergyAndForces_3atom_Si__TE_372379074977_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_955440923065_000 | computation | Reference Data From Materials Project: {formula:ScIr2,spaceGroup:Fd-3m,id:mp-2263} |
| RD_955442802043_000 | computation | Reference Data From Materials Project: {formula:Li2CdGeO4,spaceGroup:P2_1nm,id:mp-7688} |
| RD_955444285305_000 | computation | Reference Data From Materials Project: {formula:BaO,spaceGroup:Fm-3m,id:mp-1342} |
| RD_955465090299_000 | computation | Reference Data From Materials Project: {formula:P2Pb3O8,spaceGroup:C2/c,id:mp-505799} |
| RD_955510188348_000 | computation | Reference Data From Materials Project: {formula:KLiTi2(PO5)2,spaceGroup:Pna2_1,id:mp-774482} |
| RD_955512017908_000 | computation | Reference Data From Materials Project: {formula:Ba2CaI6,spaceGroup:P2_1/c,id:mp-766288} |
| RD_955516019275_000 | computation | Reference Data From Materials Project: {formula:Cl2,spaceGroup:Cmce,id:mp-22848} |
| RD_955539037292_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_955543387426_000 | computation | Reference Data From Materials Project: {formula:BaV4O9,spaceGroup:P2/c,id:mp-18910} |
| RD_955552952037_000 | computation | Reference Data From Materials Project: {formula:TbRh3C,spaceGroup:Pm-3m,id:mp-542103} |
| RD_955567569295_000 | computation | Reference Data From Materials Project: {formula:Cu3B7IO13,spaceGroup:F-43c,id:mp-651682} |
| RD_955568961860_000 | computation | Reference Data From Materials Project: {formula:Li2Mg2Si4O11,spaceGroup:P-1,id:mp-561336} |
| RD_955595877609_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:P2_1,id:mp-540474} |
| RD_955608337630_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_364092303143_000 and ClusterEnergyAndForces_4atom_Si__TE_364092303143_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_955609658891_000 | computation | Reference Data From Materials Project: {formula:Li4Co2C4SO16,spaceGroup:P1,id:mp-770944} |
| RD_955638078344_000 | computation | Reference Data From Materials Project: {formula:Ba4UCr2S9,spaceGroup:P321,id:mp-21686} |
| RD_955645675834_000 | computation | Reference Data From Materials Project: {formula:CaSi2,spaceGroup:R-3m,id:mp-2699} |
| RD_955654846661_000 | computation | Reference Data From Materials Project: {formula:Li3CrO3,spaceGroup:P-31c,id:mp-770755} |
| RD_955701201813_000 | computation | Reference Data From Materials Project: {formula:Fe4N,spaceGroup:Pm-3m,id:mp-535} |
| RD_955730002940_000 | computation | Reference Data From Materials Project: {formula:LiGaSiO4,spaceGroup:R3,id:mp-18147} |
| RD_955763347868_000 | computation | Reference Data From Materials Project: {formula:LiMnPCO7,spaceGroup:P2_1/c,id:mp-770248} |
| RD_955765843788_000 | computation | Reference Data From Materials Project: {formula:Al21Pt8,spaceGroup:I4_1/a,id:mp-1982} |
| RD_955767283824_000 | computation | Reference Data From Materials Project: {formula:RbNaS,spaceGroup:P4/nmm,id:mp-8799} |
| RD_955778931557_000 | computation | Reference Data From Materials Project: {formula:Hg3PO4,spaceGroup:P2_1/c,id:mp-554914} |
| RD_955806689464_000 | computation | Reference Data From Materials Project: {formula:KPrTe2,spaceGroup:R-3m,id:mp-5273} |
| RD_955807175653_000 | computation | Reference Data From Materials Project: {formula:NbC,spaceGroup:Fm-3m,id:mp-910} |
| RD_955811133689_000 | computation | Reference Data From Materials Project: {formula:SmCl3,spaceGroup:P6_3/mmc,id:mp-867875} |
| RD_955819532284_000 | computation | Reference Data From Materials Project: {formula:Zr15VO32,spaceGroup:P1,id:mp-765884} |
| RD_955838294385_000 | computation | Reference Data From Materials Project: {formula:Sr10Fe4Co(MoO6)5,spaceGroup:P-1,id:mp-745112} |
| RD_955867731013_000 | computation | Reference Data From Materials Project: {formula:Li6Co3Ni5O16,spaceGroup:Cm,id:mp-763964} |
| RD_955882366146_000 | computation | MoPt in AFLOW crystal prototype AB_oP4_51_e_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_955883965058_000 | computation | Reference Data From Materials Project: {formula:LiNiOF,spaceGroup:P4/mmm,id:mp-765410} |
| RD_955905534663_000 | computation | Reference Data From Materials Project: {formula:Li2FeF6,spaceGroup:C2,id:mp-777860} |
| RD_955912401125_000 | computation | Reference Data From Materials Project: {formula:Ba2UCuO6,spaceGroup:I4/mmm,id:mp-22272} |
| RD_955919435549_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)4,spaceGroup:C2/c,id:mp-780439} |
| RD_955927536152_000 | computation | Reference Data From Materials Project: {formula:NaAg(CN)2,spaceGroup:C2/c,id:mp-568422} |
| RD_955928394069_000 | computation | Reference Data From Materials Project: {formula:Ca2B5H2ClO10,spaceGroup:P1,id:mp-24595} |
| RD_955928542418_000 | computation | Reference Data From Materials Project: {formula:NaW2(Br3O)2,spaceGroup:C2/m,id:mp-557030} |
| RD_955932607370_000 | computation | Reference Data From Materials Project: {formula:Pr3Pb,spaceGroup:Pm-3m,id:mp-21481} |
| RD_955934022942_000 | computation | Reference Data From Materials Project: {formula:ZrTaNO,spaceGroup:P-6m2,id:mp-552674} |
| RD_955979062575_000 | computation | Reference Data From Materials Project: {formula:TiAlPt,spaceGroup:P6_3/mmc,id:mp-570713} |
| RD_955989405034_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_955991402285_000 | computation | Reference Data From Materials Project: {formula:ReNCl4,spaceGroup:I4,id:mp-568100} |
| RD_955991803669_000 | computation | Reference Data From Materials Project: {formula:FeAgTe2,spaceGroup:Pm2_1n,id:mp-685618} |
| RD_955993396495_000 | computation | Reference Data From Materials Project: {formula:Na2Mg5(PO4)4,spaceGroup:P-1,id:mp-561486} |
| RD_956008111178_000 | computation | Reference Data From Materials Project: {formula:Rb2Sn(GeO3)3,spaceGroup:P-3c1,id:mp-680061} |
| RD_956009060192_000 | computation | Reference Data From Materials Project: {formula:Li5Cr5O12,spaceGroup:P1,id:mp-762528} |
| RD_956024013633_000 | computation | Reference Data From Materials Project: {formula:Ni3Sn,spaceGroup:Pm-3m,id:mp-11522} |
| RD_956035848940_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:P-1,id:mp-764816} |
| RD_956041180279_000 | computation | Reference Data From Materials Project: {formula:Na2CoH8(SO6)2,spaceGroup:P2_1/c,id:mp-25681} |
| RD_956074113605_000 | computation | Reference Data From Materials Project: {formula:Y2TlAg,spaceGroup:Fm-3m,id:mp-865654} |
| RD_956075548770_000 | computation | Reference Data From Materials Project: {formula:Hg3AsBrO4,spaceGroup:P2_13,id:mp-558945} |
| RD_956118070782_000 | computation | Reference Data From Materials Project: {formula:Li3CuS2,spaceGroup:Pbcn,id:mp-753737} |
| RD_956124992860_000 | computation | Reference Data From Materials Project: {formula:Li12V3CoP4(CO7)4,spaceGroup:Pm,id:mp-767842} |
| RD_956138569129_000 | computation | Reference Data From Materials Project: {formula:Li4V3Ni3(SbO8)2,spaceGroup:Cm,id:mp-767203} |
| RD_956139642562_000 | computation | Reference Data From Materials Project: {formula:Li4VFe(TeO6)2,spaceGroup:P1,id:mp-761819} |
| RD_956146303223_000 | computation | OSi in AFLOW crystal prototype A2B_cF408_227_efgh_aeg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_956157440919_000 | computation | Reference Data From Materials Project: {formula:Rb(TeO3)2,spaceGroup:Fd-3m,id:mp-38070} |
| RD_956158793012_000 | computation | Reference Data From Materials Project: {formula:Li3BePCO7,spaceGroup:P2_1/m,id:mp-756768} |
| RD_956164739483_000 | computation | Reference Data From Materials Project: {formula:Pr2Fe14B,spaceGroup:P4_2/mnm,id:mp-683944} |
| RD_956184280784_000 | computation | Reference Data From Materials Project: {formula:Ta2O5,spaceGroup:C2,id:mp-624688} |
| RD_956191604754_000 | computation | CoV in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_956245269768_000 | computation | Reference Data From Materials Project: {formula:BeTl2F4,spaceGroup:Pmnb,id:mp-3733} |
| RD_956281004341_000 | computation | Reference Data From Materials Project: {formula:Li2TiGeO5,spaceGroup:P4/nmm,id:mp-13182} |
| RD_956285954258_000 | computation | Reference Data From Materials Project: {formula:Sm2V2O7,spaceGroup:P-1,id:mp-772672} |
| RD_956300251164_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_070700102518_000 and ClusterEnergyAndForces_6atom_Si__TE_070700102518_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_956306462394_000 | computation | Reference Data From Materials Project: {formula:Y2Se3,spaceGroup:I-42d,id:mp-673656} |
| RD_956327448643_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4F15,spaceGroup:Pmn2_1,id:mp-762938} |
| RD_956327830489_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:R3m,id:mp-755483} |
| RD_956335310454_000 | computation | Reference Data From Materials Project: {formula:Li4Ni7(PO4)6,spaceGroup:Cm,id:mp-868282} |
| RD_956339362623_000 | computation | Reference Data From Materials Project: {formula:DyAl2,spaceGroup:Fd-3m,id:mp-803} |
| RD_956376068265_000 | computation | Reference Data From Materials Project: {formula:HfBr3,spaceGroup:P6_3/mmc,id:mp-864915} |
| RD_956387607915_000 | computation | Reference Data From Materials Project: {formula:Al2Fe3(SiO4)3,spaceGroup:Ia-3d,id:mp-19533} |
| RD_956403207143_000 | computation | Reference Data From Materials Project: {formula:YbSnPd,spaceGroup:P-62m,id:mp-4106} |
| RD_956418225914_000 | computation | Reference Data From Materials Project: {formula:Cs2PtF6,spaceGroup:Fm-3m,id:mp-9262} |
| RD_956431585084_000 | computation | Reference Data From Materials Project: {formula:CuNi9O10,spaceGroup:P-1,id:mp-767305} |
| RD_956445086705_000 | computation | Reference Data From Materials Project: {formula:Tb2Fe17,spaceGroup:R-3m,id:mp-571149} |
| RD_956459142564_000 | computation | Reference Data From Materials Project: {formula:CeCo2,spaceGroup:Fd-3m,id:mp-1112} |
| RD_956463903061_000 | computation | Reference Data From Materials Project: {formula:La2MgCu2,spaceGroup:P4/mbm,id:mp-11086} |
| RD_956467535659_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3P4O15,spaceGroup:Pn2_1a,id:mp-705404} |
| RD_956469049611_000 | computation | Reference Data From Materials Project: {formula:Sm(Ni2P)2,spaceGroup:Pmnn,id:mp-21916} |
| RD_956470987076_000 | computation | Reference Data From Materials Project: {formula:Na3FeO4,spaceGroup:Pbca,id:mp-774374} |
| RD_956513030768_000 | computation | Reference Data From Materials Project: {formula:LiVF6,spaceGroup:P312,id:mp-766917} |
| RD_956528235442_000 | computation | Reference Data From Materials Project: {formula:H16AuC6S2N4ClO4,spaceGroup:Pbcn,id:mp-705526} |
| RD_956552011441_000 | computation | Reference Data From Materials Project: {formula:PtCl4,spaceGroup:Pa3,id:mp-680506} |
| RD_956555594071_000 | computation | Reference Data From Materials Project: {formula:CeIn4Pd,spaceGroup:Ccmm,id:mp-642458} |
| RD_956581385758_000 | computation | Reference Data From Materials Project: {formula:ErB6,spaceGroup:Pm-3m,id:mp-1296} |
| RD_956587711309_000 | computation | Reference Data From Materials Project: {formula:HgPd,spaceGroup:P2_13,id:mp-8675} |
| RD_956607050977_000 | computation | Reference Data From Materials Project: {formula:Ca(PtO2)2,spaceGroup:P4_2/mmc,id:mp-558172} |
| RD_956621803221_000 | computation | B in AFLOW crystal prototype A_hR12_166_2h (alpha-Boron). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_956629879223_000 | computation | Reference Data From Materials Project: {formula:NaSe2,spaceGroup:I-42d,id:mp-15514} |
| RD_956637215713_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Pbca,id:mp-761480} |
| RD_956648791254_000 | computation | Reference Data From Materials Project: {formula:ErTa7O19,spaceGroup:P-6c2,id:mp-773103} |
| RD_956661690368_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)5,spaceGroup:P2_1/c,id:mp-705315} |
| RD_956664576456_000 | computation | Reference Data From Materials Project: {formula:Li4Mn7O9F7,spaceGroup:Cm,id:mp-767099} |
| RD_956668241045_000 | computation | Reference Data From Materials Project: {formula:Nb3Sb,spaceGroup:Pm-3n,id:mp-2053} |
| RD_956669951096_000 | computation | Reference Data From Materials Project: {formula:BaB2H10O9,spaceGroup:P2_1/c,id:mp-720267} |
| RD_956698178247_000 | computation | Reference Data From Materials Project: {formula:BaCdP2O7,spaceGroup:P-1,id:mp-6695} |
| RD_956717037941_000 | computation | Reference Data From Materials Project: {formula:Mg9Si5,spaceGroup:P6_3/m,id:mp-542854} |
| RD_956724645885_000 | computation | Reference Data From Materials Project: {formula:TlBTe2,spaceGroup:F-43m,id:mp-631520} |
| RD_956811948522_000 | computation | Reference Data From Materials Project: {formula:Na2PrO3,spaceGroup:C2/c,id:mp-28429} |
| RD_956815367285_000 | computation | Reference Data From Materials Project: {formula:V6O5F19,spaceGroup:P1,id:mp-765672} |
| RD_956826157244_000 | computation | MgO in AFLOW crystal prototype AB2_cP12_205_a_c (binary oxide (R. Friedrich), ICSD #87178). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_956838313987_000 | computation | Reference Data From Materials Project: {formula:Na13Ca7S12(ClO16)3,spaceGroup:P1,id:mp-721012} |
| RD_956845905272_000 | computation | Reference Data From Materials Project: {formula:Er5Zr3(Ni4As3)4,spaceGroup:P-62m,id:mp-569804} |
| RD_956886354805_000 | computation | Reference Data From Materials Project: {formula:CsCuF4,spaceGroup:I4/mcm,id:mp-540921} |
| RD_956890225573_000 | computation | Reference Data From Materials Project: {formula:In6S7,spaceGroup:P2_1/m,id:mp-555853} |
| RD_956893275363_000 | computation | Reference Data From Materials Project: {formula:CaP3H16(NO4)3,spaceGroup:P2_1/c,id:mp-849799} |
| RD_956896996296_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_956899569747_000 | computation | Reference Data From Materials Project: {formula:LiV(CO3)2,spaceGroup:P2_1/c,id:mp-765387} |
| RD_956907598185_000 | computation | Reference Data From Materials Project: {formula:Y2Si5Rh3,spaceGroup:C2/c,id:mp-9882} |
| RD_956915696178_000 | computation | Reference Data From Materials Project: {formula:CaHgH16(BrO2)4,spaceGroup:Cmce,id:mp-722766} |
| RD_956950292785_000 | computation | Reference Data From Materials Project: {formula:EuCl3,spaceGroup:P6_3/m,id:mp-569895} |
| RD_956957661709_000 | computation | Reference Data From Materials Project: {formula:HfCoSn,spaceGroup:P-62c,id:mp-22315} |
| RD_956966520371_000 | computation | Reference Data From Materials Project: {formula:LiV3CoO10,spaceGroup:C2,id:mp-773270} |
| RD_957015690357_000 | computation | Reference Data From Materials Project: {formula:RbGaO2,spaceGroup:Fd-3m,id:mp-754596} |
| RD_957024529616_000 | computation | Reference Data From Materials Project: {formula:Ni2H,spaceGroup:P-3m1,id:mp-753890} |
| RD_957031148177_000 | computation | Reference Data From Materials Project: {formula:Ti(FeSe2)2,spaceGroup:P-1,id:mp-675929} |
| RD_957038678754_000 | computation | Reference Data From Materials Project: {formula:C2O3F2,spaceGroup:P2_12_12_1,id:mp-31306} |
| RD_957038810311_000 | computation | Reference Data From Materials Project: {formula:Li4FeCo9O20,spaceGroup:P1,id:mp-763028} |
| RD_957044553002_000 | computation | Reference Data From Materials Project: {formula:Ba2Cu(BO3)2,spaceGroup:Pnma,id:mp-559180} |
| RD_957046908476_000 | computation | Reference Data From Materials Project: {formula:Er2NiOs,spaceGroup:Fm-3m,id:mp-867344} |
| RD_957060215220_000 | computation | Reference Data From Materials Project: {formula:Bi2P4O13,spaceGroup:C2/c,id:mp-28541} |
| RD_957078774547_000 | computation | Reference Data From Materials Project: {formula:KU2F9,spaceGroup:Pmnb,id:mp-669376} |
| RD_957108811510_000 | computation | Reference Data From Materials Project: {formula:MgV2O4,spaceGroup:Fd-3m,id:mp-18900} |
| RD_957115220646_000 | computation | Reference Data From Materials Project: {formula:NaYSi,spaceGroup:F-43m,id:mp-962060} |
| RD_957150484447_000 | computation | Reference Data From Materials Project: {formula:Be13Sb,spaceGroup:Fm-3c,id:mp-13608} |
| RD_957169431293_000 | computation | Reference Data From Materials Project: {formula:Hf27P16,spaceGroup:Immm,id:mp-29807} |
| RD_957170822173_000 | computation | Reference Data From Materials Project: {formula:TlPd3,spaceGroup:Pm-3m,id:mp-569785} |
| RD_957199079020_000 | computation | Reference Data From Materials Project: {formula:Sr2CoWO6,spaceGroup:I4/m,id:mp-18771} |
| RD_957213053652_000 | computation | OV in AFLOW crystal prototype A2B_mC24_12_4i_2i (metal-oxide; O2V1, ICSD #73855). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_957240421317_000 | computation | MoS in AFLOW crystal prototype AB2_hP6_194_c_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_957294352757_000 | computation | Reference Data From Materials Project: {formula:Bi6P2O15,spaceGroup:Ccc2,id:mp-767410} |
| RD_957317933229_000 | computation | Ne 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_957325028041_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:P2_1,id:mp-778553} |
| RD_957354175144_000 | computation | Reference Data From Materials Project: {formula:YTl5Co2(NO2)12,spaceGroup:Pn3,id:mp-705084} |
| RD_957390446485_000 | computation | Reference Data From Materials Project: {formula:K4MnMo4O15,spaceGroup:P-3,id:mp-616059} |
| RD_957404864414_000 | computation | Reference Data From Materials Project: {formula:Ti2TcOs,spaceGroup:Fm-3m,id:mp-865876} |
| RD_957407519397_000 | computation | Reference Data From Materials Project: {formula:TbCsCdTe3,spaceGroup:Cmcm,id:mp-12495} |
| RD_957429044557_000 | computation | Reference Data From Materials Project: {formula:YbSi6H54(C6N)3,spaceGroup:P31c,id:mp-699393} |
| RD_957433594182_000 | computation | Reference Data From Materials Project: {formula:MnVP2(O4F)2,spaceGroup:P-1,id:mp-777435} |
| RD_957457103819_000 | computation | Reference Data From Materials Project: {formula:EuIBr,spaceGroup:Pmnb,id:mp-31361} |
| RD_957467674448_000 | computation | Reference Data From Materials Project: {formula:Lu2V2O7,spaceGroup:Fd-3m,id:mp-25127} |
| RD_957481583190_000 | computation | Reference Data From Materials Project: {formula:NdPt2,spaceGroup:Fd-3m,id:mp-2720} |
| RD_957482301204_000 | computation | Reference Data From Materials Project: {formula:Na6Bi2P(CO4)4,spaceGroup:Fd3,id:mp-778497} |
| RD_957483480562_000 | computation | Reference Data From Materials Project: {formula:U3Te5,spaceGroup:Pmcn,id:mp-29790} |
| RD_957486768026_000 | computation | Reference Data From Materials Project: {formula:Al2H12(SeO5)3,spaceGroup:P-62c,id:mp-707424} |
| RD_957506633192_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Mn2Sn3O16,spaceGroup:Cm,id:mp-776194} |
| RD_957529841811_000 | computation | Reference Data From Materials Project: {formula:NaCa4TaTi4(SiO5)5,spaceGroup:P1,id:mp-694049} |
| RD_957544008221_000 | computation | Reference Data From Materials Project: {formula:Sr4Cu2O7,spaceGroup:P2_1/c,id:mp-766217} |
| RD_957544422518_000 | computation | Reference Data From Materials Project: {formula:NpP,spaceGroup:Fm-3m,id:mp-10108} |
| RD_957547021004_000 | computation | Reference Data From Materials Project: {formula:AlN,spaceGroup:F-43m,id:mp-1700} |
| RD_957558075129_000 | computation | Reference Data From Materials Project: {formula:Ca3Ga4O9,spaceGroup:Cmm2,id:mp-29226} |
| RD_957566499894_000 | computation | Reference Data From Materials Project: {formula:ThPb3,spaceGroup:Pm-3m,id:mp-21381} |
| RD_957618912433_000 | computation | Reference Data From Materials Project: {formula:K4Ti2PO4F9,spaceGroup:P2_1/c,id:mp-554016} |
| RD_957622733760_000 | computation | Reference Data From Materials Project: {formula:Sr(AlSi)2,spaceGroup:P-3m1,id:mp-6931} |
| RD_957626349086_000 | computation | Reference Data From Materials Project: {formula:TbPrO4,spaceGroup:P2_1/c,id:mp-769938} |
| RD_957628269607_000 | computation | Reference Data From Materials Project: {formula:AlClO,spaceGroup:Pmmn,id:mp-27863} |
| RD_957636506741_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_697017476752_000 and ClusterEnergyAndForces_4atom_Si__TE_697017476752_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_957649297800_000 | computation | Reference Data From Materials Project: {formula:Cs(BH)6,spaceGroup:Fm3,id:mp-24136} |
| RD_957671821836_000 | computation | Reference Data From Materials Project: {formula:Ti3(WO6)2,spaceGroup:P2_1/c,id:mp-776763} |
| RD_957672716290_000 | computation | Reference Data From Materials Project: {formula:Mn7(PbO5)3,spaceGroup:P6_3/mcm,id:mp-585548} |
| RD_957674467833_000 | computation | Reference Data From Materials Project: {formula:NiP2O7,spaceGroup:C2,id:mp-32331} |
| RD_957685684721_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_957690807097_000 | computation | Reference Data From Materials Project: {formula:SiCu5(SbO6)2,spaceGroup:Pbcb,id:mp-641710} |
| RD_957710618692_000 | computation | Reference Data From Materials Project: {formula:VSi2,spaceGroup:P6_422,id:mp-11190} |
| RD_957713252698_000 | computation | Reference Data From Materials Project: {formula:Li14Fe2S9,spaceGroup:P-3,id:mp-753585} |
| RD_957715106006_000 | computation | Reference Data From Materials Project: {formula:U20Si16C3,spaceGroup:P6/mmm,id:mp-21906} |
| RD_957737894391_000 | computation | Reference Data From Materials Project: {formula:YbGaPt,spaceGroup:Pnma,id:mp-864912} |
| RD_957741084909_000 | computation | Reference Data From Materials Project: {formula:K5Nb4O12F,spaceGroup:P2_1/c,id:mp-6245} |
| RD_957781050209_000 | computation | Reference Data From Materials Project: {formula:Ca5P3HO13,spaceGroup:P2_1/c,id:mp-721624} |
| RD_957795578981_000 | computation | Reference Data From Materials Project: {formula:Dy2IrPd,spaceGroup:Fm-3m,id:mp-865221} |
| RD_957819253331_000 | computation | Reference Data From Materials Project: {formula:Li3Sb2(PO4)3,spaceGroup:C2,id:mp-774523} |
| RD_957835432132_000 | computation | Reference Data From Materials Project: {formula:LiHSeO3,spaceGroup:P2_12_12_1,id:mp-23843} |
| RD_957850423371_000 | computation | Reference Data From Materials Project: {formula:SnHg6(P2Cl3)2,spaceGroup:P2_13,id:mp-568612} |
| RD_957897711457_000 | computation | Reference Data From Materials Project: {formula:MgRh,spaceGroup:Pm-3m,id:mp-1172} |
| RD_957898658631_000 | computation | Reference Data From Materials Project: {formula:FeH16C4S4(N4Cl)2,spaceGroup:P4_2/n,id:mp-723036} |
| RD_957903189041_000 | computation | Reference Data From Materials Project: {formula:Fe3(OF2)2,spaceGroup:C2/m,id:mp-779243} |
| RD_957905945003_000 | computation | FeTi 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_957909130964_000 | computation | Reference Data From Materials Project: {formula:HfGaAu,spaceGroup:P-6m2,id:mp-12952} |
| RD_957920942056_000 | computation | Reference Data From Materials Project: {formula:Li5FeO4,spaceGroup:P1,id:mp-780192} |
| RD_957926946385_000 | computation | Reference Data From Materials Project: {formula:YbSr3RhO6,spaceGroup:R-3c,id:mp-18134} |
| RD_957930948322_000 | computation | Reference Data From Materials Project: {formula:AgTeNO5,spaceGroup:Pnca,id:mp-559562} |
| RD_957946991441_000 | computation | Reference Data From Materials Project: {formula:SrCN2,spaceGroup:Pmcn,id:mp-9167} |
| RD_957960638408_000 | computation | Reference Data From Materials Project: {formula:Cr10Sb3Te7,spaceGroup:P1,id:mp-676935} |
| RD_957997257964_000 | computation | Reference Data From Materials Project: {formula:GeTe,spaceGroup:R3m,id:mp-938} |
| RD_958028559975_000 | computation | Reference Data From Materials Project: {formula:Li2V(SiO3)2,spaceGroup:Pmn2_1,id:mp-863901} |
| RD_958029565428_000 | computation | Reference Data From Materials Project: {formula:Li4Nb3Cu3(TeO8)2,spaceGroup:Cm,id:mp-774886} |
| RD_958032526873_000 | computation | Reference Data From Materials Project: {formula:CsGdS2,spaceGroup:R-3m,id:mp-9084} |
| RD_958040088378_000 | computation | Reference Data From Materials Project: {formula:Co2PClO4,spaceGroup:C2/c,id:mp-622183} |
| RD_958044131265_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_654871814722_000 and ClusterEnergyAndForces_5atom_Si__TE_654871814722_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_958069559343_000 | computation | Reference Data From Materials Project: {formula:SrPd2,spaceGroup:Fd-3m,id:mp-1558} |
| RD_958083021538_000 | computation | Reference Data From Materials Project: {formula:AlFeCo2,spaceGroup:Fm-3m,id:mp-10884} |
| RD_958110167296_000 | computation | Reference Data From Materials Project: {formula:V2Ni3Te3O16,spaceGroup:Cm,id:mp-770963} |
| RD_958122570793_000 | computation | Reference Data From Materials Project: {formula:Ti8O15,spaceGroup:P-1,id:mp-565700} |
| RD_958131372012_000 | computation | Reference Data From Materials Project: {formula:SN,spaceGroup:Pnab,id:mp-555136} |
| RD_958134816712_000 | computation | Reference Data From Materials Project: {formula:Tl2AgI3,spaceGroup:R-3,id:mp-29012} |
| RD_958159548391_000 | computation | Reference Data From Materials Project: {formula:Dy2WO6,spaceGroup:Pbca,id:mp-770416} |
| RD_958162565172_000 | computation | Reference Data From Materials Project: {formula:Sm3CuSnSe7,spaceGroup:P6_3,id:mp-570594} |
| RD_958177016508_000 | computation | Reference Data From Materials Project: {formula:H9C4NO4,spaceGroup:P2_1/c,id:mp-23668} |
| RD_958189766998_000 | computation | Reference Data From Materials Project: {formula:Li2Mn5(CuO6)2,spaceGroup:P2_1,id:mp-849474} |
| RD_958205885778_000 | computation | Reference Data From Materials Project: {formula:LaH13C3S3O11,spaceGroup:P-1,id:mp-698218} |
| RD_958227884331_000 | computation | Reference Data From Materials Project: {formula:GdInPd2,spaceGroup:Fm-3m,id:mp-624070} |
| RD_958229468636_000 | computation | Reference Data From Materials Project: {formula:LiCu(PO3)2,spaceGroup:P2_1/c,id:mp-759441} |
| RD_958232806438_000 | computation | Reference Data From Materials Project: {formula:NaNdF4,spaceGroup:P-6,id:mp-34284} |
| RD_958233664903_000 | computation | Reference Data From Materials Project: {formula:YbGa5Co,spaceGroup:P4/mmm,id:mp-20627} |
| RD_958246379461_000 | computation | Reference Data From Materials Project: {formula:Ce2Si2O7,spaceGroup:P2_1/c,id:mp-662527} |
| RD_958248291340_000 | computation | Reference Data From Materials Project: {formula:Er3GaC,spaceGroup:Pm-3m,id:mp-10274} |
| RD_958255659632_000 | computation | Reference Data From Materials Project: {formula:Na2Gd2Ti3O10,spaceGroup:I4/mmm,id:mp-20763} |
| RD_958255724512_000 | computation | Reference Data From Materials Project: {formula:Ag2SeO4,spaceGroup:Fddd,id:mp-11641} |
| RD_958257090936_000 | computation | CV in AFLOW crystal prototype A7B8_cP60_212_a2d_ce. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_958269773666_000 | computation | Reference Data From Materials Project: {formula:BaSm2PdO5,spaceGroup:P4/mbm,id:mp-8515} |
| RD_958275617938_000 | computation | Reference Data From Materials Project: {formula:Li2TiMn3O8,spaceGroup:R-3m,id:mp-771683} |
| RD_958279819128_000 | computation | Reference Data From Materials Project: {formula:Li2SbPt,spaceGroup:F-43m,id:mp-3158} |
| RD_958283554339_000 | computation | Reference Data From Materials Project: {formula:Mn3OF5,spaceGroup:P2/m,id:mp-851028} |
| RD_958287664228_000 | computation | Reference Data From Materials Project: {formula:K2Al2Sb2O7,spaceGroup:P-3m1,id:mp-554959} |
| RD_958294609377_000 | computation | Reference Data From Materials Project: {formula:CsPd2Cl5,spaceGroup:Pcmn,id:mp-29988} |
| RD_958301930521_000 | computation | Reference Data From Materials Project: {formula:CsN3,spaceGroup:I4/mcm,id:mp-510557} |
| RD_958309505060_000 | computation | Reference Data From Materials Project: {formula:TiP2O7,spaceGroup:P2_1/c,id:mp-761010} |
| RD_958311454905_000 | computation | Reference Data From Materials Project: {formula:BaV8O21,spaceGroup:P-1,id:mp-767913} |
| RD_958311820841_000 | computation | Reference Data From Materials Project: {formula:Li6TeO6,spaceGroup:R-3,id:mp-7941} |
| RD_958319942332_000 | computation | Reference Data From Materials Project: {formula:Zn13Rh,spaceGroup:C2/m,id:mp-13447} |
| RD_958353099935_000 | computation | Reference Data From Materials Project: {formula:LiNiP2O7,spaceGroup:P1,id:mp-32314} |
| RD_958356360474_000 | computation | Reference Data From Materials Project: {formula:H3N,spaceGroup:P2_13,id:mp-29145} |
| RD_958376387419_000 | computation | Reference Data From Materials Project: {formula:YMg2,spaceGroup:P6_3/mmc,id:mp-11499} |
| RD_958388558481_000 | computation | Reference Data From Materials Project: {formula:KHoCoSi2O7,spaceGroup:C2,id:mp-735519} |
| RD_958395020163_000 | computation | Reference Data From Materials Project: {formula:CdSbAu,spaceGroup:F-43m,id:mp-16246} |
| RD_958415910424_000 | computation | Ta in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_958429631292_000 | computation | Reference Data From Materials Project: {formula:K2RbGdV2O8,spaceGroup:P-3m1,id:mp-25143} |
| RD_958452457768_000 | computation | Reference Data From Materials Project: {formula:V3(PO4)4,spaceGroup:P2_1/c,id:mp-32485} |
| RD_958462678183_000 | computation | Reference Data From Materials Project: {formula:ScAlPd2,spaceGroup:Fm-3m,id:mp-16524} |
| RD_958463127274_000 | computation | Reference Data From Materials Project: {formula:Y(Al2Cr)4,spaceGroup:I4/mmm,id:mp-30177} |
| RD_958471788866_000 | computation | Reference Data From Materials Project: {formula:CdCuF4,spaceGroup:I4/mcm,id:mp-9075} |
| RD_958478702997_000 | computation | Reference Data From Materials Project: {formula:CuBi2(SeO3)4,spaceGroup:P2_1/c,id:mp-556303} |
| RD_958479734061_000 | computation | Reference Data From Materials Project: {formula:Zr4Pd2O,spaceGroup:Fd-3m,id:mp-22479} |
| RD_958483197142_000 | computation | Reference Data From Materials Project: {formula:Ta2H4O7,spaceGroup:Cc,id:mp-625957} |
| RD_958492455532_000 | computation | Reference Data From Materials Project: {formula:Li2CoP2O7,spaceGroup:P2_1,id:mp-778815} |
| RD_958494223000_000 | computation | Reference Data From Materials Project: {formula:FeBPbO4,spaceGroup:Pmnb,id:mp-25689} |
| RD_958510941799_000 | computation | Reference Data From Materials Project: {formula:LiTiO2,spaceGroup:P6_3mc,id:mp-755000} |
| RD_958514495297_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P2_12_12_1,id:mp-542814} |
| RD_958527342038_000 | computation | Reference Data From Materials Project: {formula:MgSi7Ir3,spaceGroup:R-3c,id:mp-13241} |
| RD_958533793902_000 | computation | Reference Data From Materials Project: {formula:Cs2MnF5,spaceGroup:P4/mmm,id:mp-555223} |
| RD_958574375142_000 | computation | Reference Data From Materials Project: {formula:InH4NCl4,spaceGroup:I4_1/a,id:mp-863731} |
| RD_958575561628_000 | computation | Reference Data From Materials Project: {formula:Bi24Br10O31,spaceGroup:P1,id:mp-766249} |
| RD_958577555584_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_228742625670_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_228742625670_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_958593575787_000 | computation | Reference Data From Materials Project: {formula:V4P7O24,spaceGroup:P-1,id:mp-540336} |
| RD_958594175083_000 | computation | Reference Data From Materials Project: {formula:Li2CuF4,spaceGroup:P2_1/c,id:mp-762222} |
| RD_958603366224_000 | computation | Reference Data From Materials Project: {formula:Mg2Ge,spaceGroup:Fd-3m,id:mp-250} |
| RD_958618323527_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P2_1,id:mp-767336} |
| RD_958626670681_000 | computation | Reference Data From Materials Project: {formula:Li8Mn15CrO32,spaceGroup:P1,id:mp-770529} |
| RD_958633453206_000 | computation | CSi 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_958667800623_000 | computation | Reference Data From Materials Project: {formula:SrV2P2O9,spaceGroup:Pmcn,id:mp-25797} |
| RD_958688133608_000 | computation | Reference Data From Materials Project: {formula:Mn2O3F,spaceGroup:C2mm,id:mp-773543} |
| RD_958736448459_000 | computation | Reference Data From Materials Project: {formula:Yb2(NiB2)3,spaceGroup:Cmmm,id:mp-14344} |
| RD_958745229282_000 | computation | Reference Data From Materials Project: {formula:Ti5Ni(PO4)6,spaceGroup:R3,id:mp-778504} |
| RD_958761656031_000 | computation | Reference Data From Materials Project: {formula:Ba(InSe2)2,spaceGroup:Fddd,id:mp-21766} |
| RD_958764828287_000 | computation | Reference Data From Materials Project: {formula:YUO4,spaceGroup:I4_1/amd,id:mp-753306} |
| RD_958775628154_000 | computation | Reference Data From Materials Project: {formula:SrLaI5,spaceGroup:P2_1/m,id:mp-755705} |
| RD_958791822746_000 | computation | Reference Data From Materials Project: {formula:Ta2CrNO5,spaceGroup:C2/m,id:mp-849666} |
| RD_958799784639_000 | computation | Reference Data From Materials Project: {formula:TcCl4,spaceGroup:Pbca,id:mp-27780} |
| RD_958803166632_000 | computation | Reference Data From Materials Project: {formula:LiV2FeO6,spaceGroup:C2/c,id:mp-774133} |
| RD_958806072380_000 | computation | Reference Data From Materials Project: {formula:PW3O11,spaceGroup:P2_12_12_1,id:mp-505389} |
| RD_958809711649_000 | computation | Reference Data From Materials Project: {formula:Gd3S4,spaceGroup:I-43d,id:mp-20036} |
| RD_958815170164_000 | computation | Reference Data From Materials Project: {formula:Ba3Mg(SiO4)2,spaceGroup:P-3,id:mp-556703} |
| RD_958825446317_000 | computation | Reference Data From Materials Project: {formula:Ho2(Ga3Co)3,spaceGroup:Ccmm,id:mp-14125} |
| RD_958831163287_000 | computation | Reference Data From Materials Project: {formula:La5Sn3Br,spaceGroup:P6_3/mcm,id:mp-569350} |
| RD_958832498626_000 | computation | Reference Data From Materials Project: {formula:Li3Nb2VO6,spaceGroup:C2/m,id:mp-774018} |
| RD_958842869336_000 | computation | Reference Data From Materials Project: {formula:Tm2Ni12P7,spaceGroup:P-6,id:mp-541971} |
| RD_958848805971_000 | computation | Reference Data From Materials Project: {formula:Li2NdAs2,spaceGroup:P-3m1,id:mp-7779} |
| RD_958854397089_000 | computation | Reference Data From Materials Project: {formula:H4Os3C10O9,spaceGroup:P-1,id:mp-723031} |
| RD_958876655588_000 | computation | Rb in AFLOW crystal prototype A_aP1_2_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_958888889267_000 | computation | Reference Data From Materials Project: {formula:Cu2S,spaceGroup:P6_3/mmc,id:mp-553942} |
| RD_958889578589_000 | computation | Reference Data From Materials Project: {formula:Li3FeF6,spaceGroup:P-31c,id:mp-777475} |
| RD_958891587810_000 | computation | Reference Data From Materials Project: {formula:LaAl4,spaceGroup:Im2m,id:mp-571423} |
| RD_958903855235_000 | computation | Reference Data From Materials Project: {formula:Li3V3(BO5)2,spaceGroup:Pb2_1m,id:mp-770154} |
| RD_958903995624_000 | computation | Reference Data From Materials Project: {formula:Al5Rh2,spaceGroup:P6_3/mmc,id:mp-1791} |
| RD_958910013461_000 | computation | Reference Data From Materials Project: {formula:H5BrO2,spaceGroup:P2_1/c,id:mp-28014} |
| RD_958911125903_000 | computation | Reference Data From Materials Project: {formula:CeMgGa,spaceGroup:P-62m,id:mp-21375} |
| RD_958926469868_000 | computation | Cu 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_958933017106_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Imcb,id:mp-7905} |
| RD_958934722794_000 | computation | Reference Data From Materials Project: {formula:NbBiO4,spaceGroup:P-1,id:mp-555100} |
| RD_958937572814_000 | computation | Reference Data From Materials Project: {formula:K4U5Te2O21,spaceGroup:P-1,id:mp-556212} |
| RD_958949850545_000 | computation | Reference Data From Materials Project: {formula:O2,spaceGroup:C2/m,id:mp-12957} |
| RD_958956118288_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(PO4)2,spaceGroup:P2_1/m,id:mp-765699} |
| RD_958973495974_000 | computation | Reference Data From Materials Project: {formula:Na3Si3SnO9F,spaceGroup:C2/m,id:mp-560937} |
| RD_958973813879_000 | computation | Reference Data From Materials Project: {formula:SrGa2,spaceGroup:P6/mmm,id:mp-182} |
| RD_958977269234_000 | computation | Reference Data From Materials Project: {formula:LiV5O7F,spaceGroup:R3m,id:mp-765835} |
| RD_958979240901_000 | computation | Reference Data From Materials Project: {formula:K2TiOF4,spaceGroup:P2_1cn,id:mp-556623} |
| RD_959000731780_000 | computation | Reference Data From Materials Project: {formula:Ba3CaRu2O9,spaceGroup:P6_3/mmc,id:mp-6443} |
| RD_959019333129_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3SnO8,spaceGroup:P2_13,id:mp-779116} |
| RD_959020701622_000 | computation | Reference Data From Materials Project: {formula:LiYGa4,spaceGroup:P-6m2,id:mp-11743} |
| RD_959057218112_000 | computation | Reference Data From Materials Project: {formula:BaFe(Si2O5)2,spaceGroup:P4/nmm,id:mp-603263} |
| RD_959059083082_000 | computation | Reference Data From Materials Project: {formula:RbC2N3,spaceGroup:C2,id:mp-672200} |
| RD_959063969322_000 | computation | Reference Data From Materials Project: {formula:Bi2(PbS2)3,spaceGroup:C2/m,id:mp-629690} |
| RD_959064223999_000 | computation | Reference Data From Materials Project: {formula:Mn7O7F,spaceGroup:P3m1,id:mp-767193} |
| RD_959095274895_000 | computation | Reference Data From Materials Project: {formula:ZrPbO3,spaceGroup:Pcma,id:mp-542903} |
| RD_959105850800_000 | computation | Reference Data From Materials Project: {formula:MnF3,spaceGroup:R-3c,id:mp-617230} |
| RD_959149332991_000 | computation | Reference Data From Materials Project: {formula:LiCrSiO4,spaceGroup:Pcmn,id:mp-763610} |
| RD_959236570998_000 | computation | Reference Data From Materials Project: {formula:Ca4Hg9,spaceGroup:P-43m,id:mp-12541} |
| RD_959251081430_000 | computation | Reference Data From Materials Project: {formula:Nd3MnBi5,spaceGroup:P6_3/mcm,id:mp-569606} |
| RD_959272347625_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(PO4)2,spaceGroup:Cc,id:mp-762856} |
| RD_959272871400_000 | computation | Reference Data From Materials Project: {formula:Ti3Fe7O15,spaceGroup:P1,id:mp-705632} |
| RD_959274781867_000 | computation | Reference Data From Materials Project: {formula:AgBTe4C(OF4)5,spaceGroup:P2_1/c,id:mp-559834} |
| RD_959276247071_000 | computation | Reference Data From Materials Project: {formula:Gd3Ga5O12,spaceGroup:Ia-3d,id:mp-2921} |
| RD_959281246157_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a pseudo-randomly generated 64-atom periodic, orthogonal cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_random_64atom_Si__TE_342987033232_000 and TriclinicPBCEnergyAndForces_random_64atom_Si__TE_342987033232_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 108 irredundant k-points). |
| RD_959290348435_000 | computation | Reference Data From Materials Project: {formula:V2(OF)3,spaceGroup:P1,id:mp-763965} |
| RD_959295427566_000 | computation | Reference Data From Materials Project: {formula:CdCl2,spaceGroup:C2,id:mp-632403} |
| RD_959315892119_000 | computation | Reference Data From Materials Project: {formula:MgI2,spaceGroup:P-3m1,id:mp-23205} |
| RD_959317565162_000 | computation | Reference Data From Materials Project: {formula:Cs3GaO3,spaceGroup:P2_1/c,id:mp-770463} |
| RD_959322310230_000 | computation | Reference Data From Materials Project: {formula:Na3CrP8O23,spaceGroup:P4_132,id:mp-24903} |
| RD_959339092567_000 | computation | Reference Data From Materials Project: {formula:Ba2LaTaO6,spaceGroup:R-3,id:mp-13056} |
| RD_959339487756_000 | computation | Reference Data From Materials Project: {formula:Li3CoPCO7,spaceGroup:P2_1/c,id:mp-767905} |
| RD_959357005989_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_505624033745_000 and ClusterEnergyAndForces_6atom_Si__TE_505624033745_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_959359050663_000 | computation | Reference Data From Materials Project: {formula:Cs2MgH4,spaceGroup:I4/mmm,id:mp-23752} |
| RD_959359220752_000 | computation | Reference Data From Materials Project: {formula:ScRh2Pb,spaceGroup:Fm-3m,id:mp-862629} |
| RD_959369655293_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)3,spaceGroup:P-1,id:mp-31955} |
| RD_959369947613_000 | computation | Reference Data From Materials Project: {formula:Hg3SeO6,spaceGroup:P3_1,id:mp-754598} |
| RD_959372681254_000 | computation | Reference Data From Materials Project: {formula:Ti2TcPd,spaceGroup:Fm-3m,id:mp-865931} |
| RD_959401230917_000 | computation | NU in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_959407770038_000 | computation | Reference Data From Materials Project: {formula:Sr6Mg7H26,spaceGroup:C2/m,id:mp-699151} |
| RD_959419926256_000 | computation | Reference Data From Materials Project: {formula:NiP4H16(NO8)2,spaceGroup:P-1,id:mp-762563} |
| RD_959421980022_000 | computation | Reference Data From Materials Project: {formula:V4(OF3)3,spaceGroup:P1,id:mp-777967} |
| RD_959427204937_000 | computation | Reference Data From Materials Project: {formula:Sr4Li(BN2)3,spaceGroup:Im-3m,id:mp-9723} |
| RD_959429042715_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3GaO8,spaceGroup:R-3m,id:mp-768038} |
| RD_959442573811_000 | computation | Reference Data From Materials Project: {formula:Ti2TcRh,spaceGroup:Fm-3m,id:mp-865649} |
| RD_959443265793_000 | computation | Reference Data From Materials Project: {formula:NiP4,spaceGroup:P2_1/c,id:mp-769108} |
| RD_959444124342_000 | computation | Reference Data From Materials Project: {formula:Li5FeP3O11,spaceGroup:P-1,id:mp-761453} |
| RD_959457127118_000 | computation | Reference Data From Materials Project: {formula:LiVFe(P2O7)2,spaceGroup:P1,id:mp-765166} |
| RD_959465284116_000 | computation | Reference Data From Materials Project: {formula:LiFeH12(SO7)2,spaceGroup:P2_1,id:mp-780157} |
| RD_959478804004_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I4_1/amd,id:mp-600016} |
| RD_959496894061_000 | computation | Reference Data From Materials Project: {formula:LaTl3,spaceGroup:Pm-3m,id:mp-2001} |
| RD_959497035409_000 | computation | Reference Data From Materials Project: {formula:Sc2TcCu,spaceGroup:Fm-3m,id:mp-862376} |
| RD_959497532886_000 | computation | Reference Data From Materials Project: {formula:Co2CuGe2,spaceGroup:Pmmb,id:mp-19955} |
| RD_959523565620_000 | computation | Reference Data From Materials Project: {formula:C11F7,spaceGroup:C2/m,id:mp-1588} |
| RD_959546920156_000 | computation | Reference Data From Materials Project: {formula:LaZn5,spaceGroup:P6/mmm,id:mp-2424} |
| RD_959594762720_000 | computation | Reference Data From Materials Project: {formula:Dy6Fe16O,spaceGroup:Im-3m,id:mp-540604} |
| RD_959604758374_000 | computation | Reference Data From Materials Project: {formula:KNdO2,spaceGroup:R-3m,id:mp-754158} |
| RD_959607254228_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_379188764085_000 and ClusterEnergyAndForces_4atom_Si__TE_379188764085_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_959613109369_000 | computation | Reference Data From Materials Project: {formula:Ca3Tl,spaceGroup:Fm-3m,id:mp-30482} |
| RD_959621165979_000 | computation | Reference Data From Materials Project: {formula:VCdBiO5,spaceGroup:Pc2_1n,id:mp-565870} |
| RD_959624334785_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ag, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10597) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_959626590207_000 | computation | Reference Data From Materials Project: {formula:Rh3W,spaceGroup:P6_3/mmc,id:mp-30866} |
| RD_959632666716_000 | computation | NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_959636200631_000 | computation | Reference Data From Materials Project: {formula:CrCu(PO4)2,spaceGroup:P2_1/m,id:mp-868653} |
| RD_959641683544_000 | computation | Reference Data From Materials Project: {formula:Li4V3CrO8,spaceGroup:P-1,id:mp-769614} |
| RD_959643495147_000 | computation | Reference Data From Materials Project: {formula:MoP2O7,spaceGroup:P2_1/c,id:mp-504290} |
| RD_959646430313_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-849434} |
| RD_959652901725_000 | computation | Reference Data From Materials Project: {formula:V4OF11,spaceGroup:P2,id:mp-780915} |
| RD_959683124095_000 | computation | Reference Data From Materials Project: {formula:Li2NbFe3O8,spaceGroup:P4_332,id:mp-765299} |
| RD_959688409689_000 | computation | Reference Data From Materials Project: {formula:Bi17W3O34,spaceGroup:P1,id:mp-761532} |
| RD_959712715026_000 | computation | Reference Data From Materials Project: {formula:LiSc2Ru,spaceGroup:Fm-3m,id:mp-865795} |
| RD_959719341579_000 | computation | Reference Data From Materials Project: {formula:CsHS2(O3F)2,spaceGroup:C2/c,id:mp-643586} |
| RD_959723369138_000 | computation | Reference Data From Materials Project: {formula:V2(PO4)3,spaceGroup:R-3c,id:mp-540480} |
| RD_959726128205_000 | computation | Reference Data From Materials Project: {formula:Li2FeBO4,spaceGroup:Pmnb,id:mp-771069} |
| RD_959737686273_000 | computation | Reference Data From Materials Project: {formula:Ba2CaCr2CuF14,spaceGroup:C2/c,id:mp-641162} |
| RD_959738331311_000 | computation | Reference Data From Materials Project: {formula:Ba3Si23,spaceGroup:Pm-3n,id:mp-30186} |
| RD_959749924950_000 | computation | Reference Data From Materials Project: {formula:Li2TiO3,spaceGroup:C2/c,id:mp-2931} |
| RD_959756690434_000 | computation | Reference Data From Materials Project: {formula:Ti3Mn2Cu(PO4)6,spaceGroup:R3,id:mp-777902} |
| RD_959772090663_000 | computation | Reference Data From Materials Project: {formula:Cs2Pt,spaceGroup:P6_3/mmc,id:mp-13548} |
| RD_959777712416_000 | computation | Reference Data From Materials Project: {formula:TiAs,spaceGroup:P6_3/mmc,id:mp-1822} |
| RD_959793536781_000 | computation | Reference Data From Materials Project: {formula:Cu(IO3)2,spaceGroup:P2_1/m,id:mp-556582} |
| RD_959830131600_000 | computation | Reference Data From Materials Project: {formula:ThGe2,spaceGroup:I4_1/amd,id:mp-10128} |
| RD_959844604594_000 | computation | Reference Data From Materials Project: {formula:Fe2CoO4,spaceGroup:Cm,id:mp-705957} |
| RD_959852249423_000 | computation | Reference Data From Materials Project: {formula:Ba8Mn8O21,spaceGroup:Pm,id:mp-694888} |
| RD_959875327395_000 | computation | Reference Data From Materials Project: {formula:Nd2O3,spaceGroup:P6/mmm,id:mp-7954} |
| RD_959883400168_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2Co3O10,spaceGroup:P-1,id:mp-769729} |
| RD_959887287151_000 | computation | Reference Data From Materials Project: {formula:Mo,spaceGroup:Im-3m,id:mp-129} |
| RD_959919983728_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3F8,spaceGroup:P2_1/c,id:mp-780909} |
| RD_959921778693_000 | computation | Reference Data From Materials Project: {formula:LaCdAu,spaceGroup:P-62m,id:mp-542251} |
| RD_959931323825_000 | computation | Reference Data From Materials Project: {formula:Zr5AlSn3,spaceGroup:P6_3/mcm,id:mp-510321} |
| RD_959934235311_000 | computation | Reference Data From Materials Project: {formula:Na5Bi2P(CO4)4,spaceGroup:C2/c,id:mp-774929} |
| RD_959935693434_000 | computation | Reference Data From Materials Project: {formula:Ba2CaIrO6,spaceGroup:Fm-3m,id:mp-20841} |
| RD_959946675440_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_959962206807_000 | computation | Reference Data From Materials Project: {formula:Y11Ta5O28,spaceGroup:P-1,id:mp-757588} |
| RD_959979712109_000 | computation | Reference Data From Materials Project: {formula:FeO,spaceGroup:P6_3mc,id:mp-781777} |
| RD_960007283447_000 | computation | Reference Data From Materials Project: {formula:Li2CuPO4,spaceGroup:Pmn2_1,id:mp-27047} |
| RD_960015841197_000 | computation | MgO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_960016519376_000 | computation | AlTi in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_960033229364_000 | computation | Reference Data From Materials Project: {formula:Ce2SO2,spaceGroup:P-3m1,id:mp-3972} |
| RD_960041651963_000 | computation | Reference Data From Materials Project: {formula:AcCrO3,spaceGroup:Pm-3m,id:mp-866647} |
| RD_960050828599_000 | computation | Reference Data From Materials Project: {formula:Li6MnV3(PO4)6,spaceGroup:C2,id:mp-764655} |
| RD_960066907051_000 | computation | Reference Data From Materials Project: {formula:K2UCr(IO6)2,spaceGroup:P2_1/c,id:mp-566372} |
| RD_960076059113_000 | computation | Reference Data From Materials Project: {formula:Al(PO3)3,spaceGroup:P-3c1,id:mp-559996} |
| RD_960084569427_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_960088811795_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_136053930099_000 and ClusterEnergyAndForces_4atom_Si__TE_136053930099_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_960089227049_000 | computation | Reference Data From Materials Project: {formula:SrTa2Bi2O9,spaceGroup:I4/mmm,id:mp-554675} |
| RD_960106749164_000 | computation | Reference Data From Materials Project: {formula:YbBO3,spaceGroup:P6_3/mcm,id:mp-14237} |
| RD_960123985929_000 | computation | Reference Data From Materials Project: {formula:Na24In5O15,spaceGroup:I-43m,id:mp-559023} |
| RD_960143925923_000 | computation | Reference Data From Materials Project: {formula:Li4Ti4V(Fe2O9)2,spaceGroup:Pbam,id:mp-769453} |
| RD_960145834635_000 | computation | Reference Data From Materials Project: {formula:As2PdO6,spaceGroup:P-31m,id:mp-6915} |
| RD_960153398534_000 | computation | Reference Data From Materials Project: {formula:FeP2HO7,spaceGroup:P2_1/c,id:mp-565721} |
| RD_960156339939_000 | computation | Reference Data From Materials Project: {formula:Yb2LiIr,spaceGroup:Fm-3m,id:mp-864759} |
| RD_960158090481_000 | computation | Reference Data From Materials Project: {formula:Rb2CoCl4,spaceGroup:P2_1nb,id:mp-571242} |
| RD_960165648034_000 | computation | Reference Data From Materials Project: {formula:HfTlCuS3,spaceGroup:Cmcm,id:mp-9396} |
| RD_960173914972_000 | computation | Reference Data From Materials Project: {formula:K2Mn2Be3F12,spaceGroup:P2_13,id:mp-557613} |
| RD_960177090464_000 | computation | Reference Data From Materials Project: {formula:Fe3O5F,spaceGroup:C2/m,id:mp-780592} |
| RD_960190550634_000 | computation | Reference Data From Materials Project: {formula:CuH,spaceGroup:P6_3mc,id:mp-24093} |
| RD_960198385617_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)3,spaceGroup:C2/c,id:mp-32012} |
| RD_960203249575_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_960209521497_000 | computation | Reference Data From Materials Project: {formula:SiPt,spaceGroup:Pmnb,id:mp-696} |
| RD_960227763412_000 | computation | Reference Data From Materials Project: {formula:Li4Cu7(PO4)6,spaceGroup:Cm,id:mp-762050} |
| RD_960263500304_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2P2(CO7)2,spaceGroup:Pc,id:mp-770052} |
| RD_960267695611_000 | computation | Reference Data From Materials Project: {formula:CaIr2,spaceGroup:Fd-3m,id:mp-570436} |
| RD_960271865104_000 | computation | Reference Data From Materials Project: {formula:Gd3As5O12,spaceGroup:I-43m,id:mp-768273} |
| RD_960280633314_000 | computation | Reference Data From Materials Project: {formula:Re6Pb6O19,spaceGroup:P2nn,id:mp-758073} |
| RD_960296721718_000 | computation | Reference Data From Materials Project: {formula:TiH12C2(NF)6,spaceGroup:Cm,id:mp-696940} |
| RD_960299411323_000 | computation | Reference Data From Materials Project: {formula:YbNdAg2,spaceGroup:Fm-3m,id:mp-865426} |
| RD_960335919689_000 | computation | Reference Data From Materials Project: {formula:K2SnO3,spaceGroup:Pnam,id:mp-17730} |
| RD_960348535788_000 | computation | Reference Data From Materials Project: {formula:Tb(BO2)3,spaceGroup:Ibam,id:mp-11112} |
| RD_960353168758_000 | computation | Reference Data From Materials Project: {formula:Li2SnP2O7,spaceGroup:P-1,id:mp-26649} |
| RD_960367148114_000 | computation | Reference Data From Materials Project: {formula:B2H12C3(NO)6,spaceGroup:P2_1/c,id:mp-558377} |
| RD_960373659079_000 | computation | Reference Data From Materials Project: {formula:KBiS(ClO2)2,spaceGroup:P2_12_12_1,id:mp-23645} |
| RD_960392734803_000 | computation | Reference Data From Materials Project: {formula:Ba2InO3F,spaceGroup:P4/nmm,id:mp-19956} |
| RD_960407028731_000 | computation | Reference Data From Materials Project: {formula:Th,spaceGroup:Im-3m,id:mp-11343} |
| RD_960427408651_000 | computation | Reference Data From Materials Project: {formula:Sr2InPt2,spaceGroup:C2/c,id:mp-20393} |
| RD_960428689948_000 | computation | Reference Data From Materials Project: {formula:TbO2,spaceGroup:Fm-3m,id:mp-2458} |
| RD_960448556833_000 | computation | Reference Data From Materials Project: {formula:Sm,spaceGroup:Fm-3m,id:mp-21377} |
| RD_960462441511_000 | computation | Reference Data From Materials Project: {formula:GdAs2Pd3,spaceGroup:C2/m,id:mp-662714} |
| RD_960478576640_000 | computation | Reference Data From Materials Project: {formula:CsReBr4,spaceGroup:Pbca,id:mp-27783} |
| RD_960488964933_000 | computation | Reference Data From Materials Project: {formula:Ba4(PtO3)3,spaceGroup:P1,id:mp-867627} |
| RD_960497011647_000 | computation | Reference Data From Materials Project: {formula:Sr4Mn3(ClO4)2,spaceGroup:I4/mmm,id:mp-25033} |
| RD_960512721682_000 | computation | Reference Data From Materials Project: {formula:PRu4C15O14F3,spaceGroup:P-1,id:mp-667397} |
| RD_960520897007_000 | computation | PdY 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_960522170515_000 | computation | Reference Data From Materials Project: {formula:KMnBr3,spaceGroup:Pmnb,id:mp-29636} |
| RD_960522974016_000 | computation | Reference Data From Materials Project: {formula:Fe3Sn,spaceGroup:Pm-3m,id:mp-22461} |
| RD_960527775451_000 | computation | Reference Data From Materials Project: {formula:RbNiBr3,spaceGroup:P6_3/mmc,id:mp-27409} |
| RD_960530837406_000 | computation | Reference Data From Materials Project: {formula:YZnSn,spaceGroup:P6_3/mmc,id:mp-20987} |
| RD_960541353787_000 | computation | Reference Data From Materials Project: {formula:MgInPd2,spaceGroup:Fm-3m,id:mp-865043} |
| RD_960551788206_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(PO3)8,spaceGroup:P1,id:mp-694564} |
| RD_960569664976_000 | computation | Reference Data From Materials Project: {formula:Ba2Mn(PO4)2,spaceGroup:P2_1/c,id:mp-19487} |
| RD_960571416939_000 | computation | Reference Data From Materials Project: {formula:NaCrP2O7,spaceGroup:P2_1/c,id:mp-24925} |
| RD_960586981713_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_960591672282_000 | computation | Reference Data From Materials Project: {formula:Li4CrFe3O8,spaceGroup:P-1,id:mp-771082} |
| RD_960616928161_000 | computation | Reference Data From Materials Project: {formula:EuInAu,spaceGroup:Pmnb,id:mp-19901} |
| RD_960617468543_000 | computation | Reference Data From Materials Project: {formula:H5CNO3,spaceGroup:Pbnb,id:mp-560121} |
| RD_960617964341_000 | computation | Reference Data From Materials Project: {formula:Rb3FeF3,spaceGroup:P1,id:mp-698616} |
| RD_960626884811_000 | computation | Reference Data From Materials Project: {formula:LiAlSiO4,spaceGroup:Pc,id:mp-556544} |
| RD_960627447636_000 | computation | Reference Data From Materials Project: {formula:Mg2SiCu3,spaceGroup:P6_3/mmc,id:mp-10746} |
| RD_960648062635_000 | computation | Reference Data From Materials Project: {formula:Ba5Mg18Si13,spaceGroup:P-62m,id:mp-5080} |
| RD_960657897642_000 | computation | Reference Data From Materials Project: {formula:Sb(PO3)4,spaceGroup:P2_1,id:mp-504350} |
| RD_960671731188_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P2_1/c,id:mp-851034} |
| RD_960703345873_000 | computation | Reference Data From Materials Project: {formula:Tb2Si2O7,spaceGroup:P-1,id:mp-17308} |
| RD_960757501727_000 | computation | Reference Data From Materials Project: {formula:ScZnMo3O8,spaceGroup:P6_3mc,id:mp-19611} |
| RD_960779291441_000 | computation | Reference Data From Materials Project: {formula:K2AgP,spaceGroup:Cmcm,id:mp-9778} |
| RD_960790752023_000 | computation | Reference Data From Materials Project: {formula:Na3Nb6O11,spaceGroup:P-3m1,id:mp-779654} |
| RD_960804287182_000 | computation | Reference Data From Materials Project: {formula:Re2RhPt,spaceGroup:Fm-3m,id:mp-631377} |
| RD_960852555793_000 | computation | Reference Data From Materials Project: {formula:ReTe5O6F25,spaceGroup:P2_1/c,id:mp-649177} |
| RD_960885640359_000 | computation | Reference Data From Materials Project: {formula:MnCo3O8,spaceGroup:R-3m,id:mp-765876} |
| RD_960887639652_000 | computation | Reference Data From Materials Project: {formula:Cd2B2O5,spaceGroup:P-1,id:mp-7210} |
| RD_960891702159_000 | computation | Reference Data From Materials Project: {formula:Li12Mn3FeP4(CO7)4,spaceGroup:Pm,id:mp-767262} |
| RD_960891734279_000 | computation | Reference Data From Materials Project: {formula:K5NaCe2(SO4)6,spaceGroup:C2/m,id:mp-554603} |
| RD_960911746435_000 | computation | Reference Data From Materials Project: {formula:LiTlPHO3,spaceGroup:C2,id:mp-772968} |
| RD_960912112022_000 | computation | Reference Data From Materials Project: {formula:BaCaI4,spaceGroup:P2/c,id:mp-753809} |
| RD_960914231288_000 | computation | Reference Data From Materials Project: {formula:Cs4Mg3H10,spaceGroup:Cmce,id:mp-697948} |
| RD_960921379564_000 | computation | Rh 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_960924589923_000 | computation | Reference Data From Materials Project: {formula:BaCO3,spaceGroup:P2_1,id:mp-762225} |
| RD_960940433736_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:P6_3mc,id:mp-2653} |
| RD_960975034718_000 | computation | CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_960977964267_000 | computation | Reference Data From Materials Project: {formula:Ba2Zn(BO3)2,spaceGroup:Pc2_1b,id:mp-559138} |
| RD_960991954416_000 | computation | Reference Data From Materials Project: {formula:EuCsBr3,spaceGroup:Pbnm,id:mp-638685} |
| RD_960998698843_000 | computation | Reference Data From Materials Project: {formula:Li3CuS2,spaceGroup:Ia3,id:mp-766506} |
| RD_961000264419_000 | computation | Reference Data From Materials Project: {formula:Yb3Ni13B2,spaceGroup:P6/mmm,id:mp-865970} |
| RD_961013267415_000 | computation | Reference Data From Materials Project: {formula:Eu(GeRu)2,spaceGroup:I4/mmm,id:mp-21417} |
| RD_961017562583_000 | computation | Reference Data From Materials Project: {formula:Li7V3P8O29,spaceGroup:P1,id:mp-851288} |
| RD_961038869286_000 | computation | Reference Data From Materials Project: {formula:IO2F,spaceGroup:P2_12_12_1,id:mp-29946} |
| RD_961051657775_000 | computation | OTi in AFLOW crystal prototype A2B_tI24_141_h_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_961088441636_000 | computation | Reference Data From Materials Project: {formula:KNa2Bi,spaceGroup:Fm-3m,id:mp-863707} |
| RD_961093406666_000 | computation | Reference Data From Materials Project: {formula:K2Si2Pb2O,spaceGroup:P6/mmm,id:mp-643141} |
| RD_961096073510_000 | computation | Reference Data From Materials Project: {formula:Al3Pb5F19,spaceGroup:P-1,id:mp-558703} |
| RD_961108104411_000 | computation | Reference Data From Materials Project: {formula:Li2BiPCO7,spaceGroup:P2_1,id:mp-768216} |
| RD_961111366105_000 | computation | Reference Data From Materials Project: {formula:Li(CoO2)2,spaceGroup:P-1,id:mp-764935} |
| RD_961112149132_000 | computation | Reference Data From Materials Project: {formula:Er12Co7,spaceGroup:P2_1/c,id:mp-30970} |
| RD_961119837763_000 | computation | Reference Data From Materials Project: {formula:Hg2SbF6,spaceGroup:C2/c,id:mp-674503} |
| RD_961122236351_000 | computation | FePd in AFLOW crystal prototype AB_tP2_123_a_d (CuAu). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_961145039163_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_652043671650_000 and ClusterEnergyAndForces_4atom_Si__TE_652043671650_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_961150803385_000 | computation | Reference Data From Materials Project: {formula:Sn13(O5F3)2,spaceGroup:C2/c,id:mp-760170} |
| RD_961154019246_000 | computation | Reference Data From Materials Project: {formula:Nd2Co7B3,spaceGroup:P6/mmm,id:mp-582394} |
| RD_961157543965_000 | computation | Reference Data From Materials Project: {formula:Ca8MgAl6Si5O28,spaceGroup:P1,id:mp-744914} |
| RD_961163983458_000 | computation | Reference Data From Materials Project: {formula:LiV4OF11,spaceGroup:P2,id:mp-849944} |
| RD_961174112814_000 | computation | Reference Data From Materials Project: {formula:CeCd,spaceGroup:Pm-3m,id:mp-183} |
| RD_961176918921_000 | computation | Reference Data From Materials Project: {formula:Zn3Pt,spaceGroup:I4/mmm,id:mp-865355} |
| RD_961184984328_000 | computation | Reference Data From Materials Project: {formula:Cs2O,spaceGroup:Pnnm,id:mp-755060} |
| RD_961199233532_000 | computation | Reference Data From Materials Project: {formula:FeP2O7,spaceGroup:C2/m,id:mp-540342} |
| RD_961200365689_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_961212546192_000 | computation | Reference Data From Materials Project: {formula:CoSiH12(OF)6,spaceGroup:R-3,id:mp-25485} |
| RD_961224297749_000 | computation | Reference Data From Materials Project: {formula:YIr2,spaceGroup:Fd-3m,id:mp-2762} |
| RD_961252540207_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2(PO4)3,spaceGroup:C2,id:mp-758310} |
| RD_961300220538_000 | computation | Reference Data From Materials Project: {formula:K(WO3)3,spaceGroup:P6_3mc,id:mp-775277} |
| RD_961305369602_000 | computation | Reference Data From Materials Project: {formula:ZrPbF6,spaceGroup:Cmme,id:mp-7310} |
| RD_961311042037_000 | computation | Reference Data From Materials Project: {formula:LiNdHg2,spaceGroup:Fm-3m,id:mp-861660} |
| RD_961313822489_000 | computation | Reference Data From Materials Project: {formula:Ba2YI7,spaceGroup:P2_1/c,id:mp-776442} |
| RD_961314021023_000 | computation | Reference Data From Materials Project: {formula:LuAlO3,spaceGroup:Pbnm,id:mp-755574} |
| RD_961317516254_000 | computation | Reference Data From Materials Project: {formula:Ce2O3,spaceGroup:P-3m1,id:mp-2721} |
| RD_961363162687_000 | computation | Reference Data From Materials Project: {formula:Gd3(CuGe)4,spaceGroup:Immm,id:mp-621619} |
| RD_961384015317_000 | computation | Reference Data From Materials Project: {formula:Cs2ZrSe3,spaceGroup:Cmcm,id:mp-9856} |
| RD_961424930099_000 | computation | Reference Data From Materials Project: {formula:Ba2ErSbO6,spaceGroup:Fm-3m,id:mp-6231} |
| RD_961425294095_000 | computation | Reference Data From Materials Project: {formula:Li2FeBO4,spaceGroup:Pmnb,id:mp-761286} |
| RD_961440732619_000 | computation | Reference Data From Materials Project: {formula:YZnPO,spaceGroup:R-3m,id:mp-12509} |
| RD_961444647759_000 | computation | Reference Data From Materials Project: {formula:Li9Si2Ni5O16,spaceGroup:P-1,id:mp-868531} |
| RD_961446230962_000 | computation | Reference Data From Materials Project: {formula:ThCN,spaceGroup:C2/m,id:mp-30521} |
| RD_961463107707_000 | computation | Reference Data From Materials Project: {formula:NaLaHg2,spaceGroup:Fm-3m,id:mp-865099} |
| RD_961489339380_000 | computation | Reference Data From Materials Project: {formula:Bi12PbO20,spaceGroup:I23,id:mp-667342} |
| RD_961494532712_000 | computation | Reference Data From Materials Project: {formula:TiSiPd,spaceGroup:F-43m,id:mp-961659} |
| RD_961496453544_000 | computation | Reference Data From Materials Project: {formula:Tl2Zn(CN)4,spaceGroup:F-43c,id:mp-652856} |
| RD_961596957396_000 | computation | Reference Data From Materials Project: {formula:LiZnO2,spaceGroup:I4_1/amd,id:mp-760408} |
| RD_961603090192_000 | computation | Reference Data From Materials Project: {formula:CaBiCO4F,spaceGroup:Pmmn,id:mp-556839} |
| RD_961606454101_000 | computation | Reference Data From Materials Project: {formula:Li2V5(PO4)4,spaceGroup:P-1,id:mp-763552} |
| RD_961608338253_000 | computation | Reference Data From Materials Project: {formula:Cr2(Co7B2)3,spaceGroup:Fm-3m,id:mp-542727} |
| RD_961621377901_000 | computation | Reference Data From Materials Project: {formula:BH6N,spaceGroup:Pn2_1m,id:mp-35082} |
| RD_961624361209_000 | computation | Reference Data From Materials Project: {formula:ZnNi9O10,spaceGroup:P-1,id:mp-767117} |
| RD_961640532634_000 | computation | P in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_961651056558_000 | computation | Reference Data From Materials Project: {formula:Li2Co(Si2O5)2,spaceGroup:P2_1/m,id:mp-763384} |
| RD_961653247197_000 | computation | N in AFLOW crystal prototype A_tP4_136_f (gamma-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_961657685232_000 | computation | Reference Data From Materials Project: {formula:Ti2MnNi,spaceGroup:Fm-3m,id:mp-865712} |
| RD_961666823642_000 | computation | Reference Data From Materials Project: {formula:Er2ZnOs,spaceGroup:Fm-3m,id:mp-861636} |
| RD_961668247769_000 | computation | Reference Data From Materials Project: {formula:Zr6Co16Ge7,spaceGroup:Fm-3m,id:mp-672654} |
| RD_961670546228_000 | computation | Reference Data From Materials Project: {formula:Li2Sn(SO4)2,spaceGroup:Pbca,id:mp-780576} |
| RD_961673158667_000 | computation | Reference Data From Materials Project: {formula:K3DySi2O7,spaceGroup:P6_3/mcm,id:mp-16595} |
| RD_961684418134_000 | computation | Reference Data From Materials Project: {formula:LiTiV3O10,spaceGroup:C2,id:mp-771609} |
| RD_961694078083_000 | computation | Reference Data From Materials Project: {formula:ZrBe2,spaceGroup:P6/mmm,id:mp-1252} |
| RD_961717847701_000 | computation | Reference Data From Materials Project: {formula:CoSe,spaceGroup:P6_3/mmc,id:mp-426} |
| RD_961719249840_000 | computation | Reference Data From Materials Project: {formula:CaHg,spaceGroup:Pm-3m,id:mp-11286} |
| RD_961722547151_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_961725070631_000 | computation | Reference Data From Materials Project: {formula:Hg6MoAs4Cl7,spaceGroup:Pa3,id:mp-568757} |
| RD_961730840200_000 | computation | Reference Data From Materials Project: {formula:EuIn2,spaceGroup:P6_3/mmc,id:mp-636316} |
| RD_961743567445_000 | computation | Reference Data From Materials Project: {formula:LiFe(CO3)2,spaceGroup:P2_1/c,id:mp-762238} |
| RD_961744605903_000 | computation | ClF in AFLOW crystal prototype AB3_mP32_14_2e_6e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_961752096898_000 | computation | Reference Data From Materials Project: {formula:Mn2Co(PO4)3,spaceGroup:R-3c,id:mp-761760} |
| RD_961764345395_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(P2O7)2,spaceGroup:P1,id:mp-850463} |
| RD_961781567724_000 | computation | Reference Data From Materials Project: {formula:Zr3PO2,spaceGroup:P-3m1,id:mp-15801} |
| RD_961786822089_000 | computation | Reference Data From Materials Project: {formula:Fe2P4PbO14,spaceGroup:P-1,id:mp-24976} |
| RD_961794850898_000 | computation | Reference Data From Materials Project: {formula:Cs3Mo2I9,spaceGroup:P6_3/mmc,id:mp-571531} |
| RD_961796343185_000 | computation | Reference Data From Materials Project: {formula:Y2H2C,spaceGroup:P-3m1,id:mp-644278} |
| RD_961802611235_000 | computation | Reference Data From Materials Project: {formula:Li7MnN4,spaceGroup:P-43n,id:mp-5515} |
| RD_961809783825_000 | computation | Reference Data From Materials Project: {formula:Ho7(CuTe4)3,spaceGroup:P1,id:mp-675189} |
| RD_961815449028_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Co(PO4)4,spaceGroup:Pm,id:mp-761995} |
| RD_961844851949_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P2_1/c,id:mp-767884} |
| RD_961851986345_000 | computation | Reference Data From Materials Project: {formula:Re(Se2Cl3)2,spaceGroup:Pnaa,id:mp-680308} |
| RD_961907789337_000 | computation | Reference Data From Materials Project: {formula:Sr(AlH)2,spaceGroup:P-3m1,id:mp-644229} |
| RD_961968305828_000 | computation | Reference Data From Materials Project: {formula:U2InRh2,spaceGroup:P4/mbm,id:mp-646609} |
| RD_961987162378_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:Pn2_1m,id:mp-763268} |
| RD_962015261844_000 | computation | Reference Data From Materials Project: {formula:Li3Nd2H6(N3O10)3,spaceGroup:P2_13,id:mp-723059} |
| RD_962020111699_000 | computation | Reference Data From Materials Project: {formula:Al12W,spaceGroup:Im3,id:mp-11227} |
| RD_962029677031_000 | computation | Reference Data From Materials Project: {formula:Li3Hg,spaceGroup:Fm-3m,id:mp-1646} |
| RD_962032388474_000 | computation | Reference Data From Materials Project: {formula:RbHg11,spaceGroup:Pm-3m,id:mp-11953} |
| RD_962035497664_000 | computation | Reference Data From Materials Project: {formula:H2C2N2O,spaceGroup:Pnma,id:mp-707727} |
| RD_962056277543_000 | computation | Reference Data From Materials Project: {formula:SbS2NF6,spaceGroup:C2/m,id:mp-12368} |
| RD_962058030377_000 | computation | Reference Data From Materials Project: {formula:Ta6Co16Ge7,spaceGroup:Fm-3m,id:mp-672652} |
| RD_962066505244_000 | computation | Reference Data From Materials Project: {formula:ErInPd,spaceGroup:P-62m,id:mp-4508} |
| RD_962091324176_000 | computation | Pt in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_962104152966_000 | computation | Reference Data From Materials Project: {formula:Er5Sb3,spaceGroup:P6_3/mcm,id:mp-12960} |
| RD_962117211880_000 | computation | Reference Data From Materials Project: {formula:KB3(H3O4)2,spaceGroup:C2/c,id:mp-707961} |
| RD_962130523653_000 | computation | Reference Data From Materials Project: {formula:Ba2BN2Cl,spaceGroup:I4_132,id:mp-568923} |
| RD_962150954548_000 | computation | Reference Data From Materials Project: {formula:Sr2SiCl2O3,spaceGroup:I4/m,id:mp-557304} |
| RD_962175341909_000 | computation | Reference Data From Materials Project: {formula:Ba2Tl2O5,spaceGroup:Pnam,id:mp-18327} |
| RD_962184321205_000 | computation | Reference Data From Materials Project: {formula:Y2FeB,spaceGroup:F-43m,id:mp-631661} |
| RD_962186083635_000 | computation | Reference Data From Materials Project: {formula:Na4Br2O,spaceGroup:I4/mmm,id:mp-28599} |
| RD_962216720816_000 | computation | Reference Data From Materials Project: {formula:Cu4As2O9,spaceGroup:P-1,id:mp-559159} |
| RD_962222216780_000 | computation | Reference Data From Materials Project: {formula:La2Pt2O7,spaceGroup:Fd-3m,id:mp-755026} |
| RD_962251981710_000 | computation | Reference Data From Materials Project: {formula:Cu3P,spaceGroup:P-3c1,id:mp-14012} |
| RD_962262881216_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3SbO8,spaceGroup:R-3m,id:mp-776233} |
| RD_962270532979_000 | computation | Reference Data From Materials Project: {formula:Eu(PIr)2,spaceGroup:P3_221,id:mp-21386} |
| RD_962271985946_000 | computation | Reference Data From Materials Project: {formula:Ni12P5,spaceGroup:I4/m,id:mp-2790} |
| RD_962290578527_000 | computation | Reference Data From Materials Project: {formula:LiMo(PO4)2,spaceGroup:P2_1/c,id:mp-540065} |
| RD_962292258985_000 | computation | Reference Data From Materials Project: {formula:TaInNi,spaceGroup:F-43m,id:mp-961692} |
| RD_962297525651_000 | computation | Reference Data From Materials Project: {formula:ScH16I3O8,spaceGroup:P2_1/c,id:mp-736217} |
| RD_962325446459_000 | computation | Reference Data From Materials Project: {formula:Hg(Mo3Cl7)2,spaceGroup:Pn3,id:mp-27779} |
| RD_962374718315_000 | computation | Reference Data From Materials Project: {formula:PrInRh,spaceGroup:P-62m,id:mp-20037} |
| RD_962382269359_000 | computation | FeP in AFLOW crystal prototype A2B_oC18_38_abde_ae. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_962403080887_000 | computation | Reference Data From Materials Project: {formula:RbFe2Se3,spaceGroup:Ccmm,id:mp-15120} |
| RD_962439430359_000 | computation | Reference Data From Materials Project: {formula:Mg3Si4(HO6)2,spaceGroup:P-1,id:mp-696497} |
| RD_962442031734_000 | computation | Reference Data From Materials Project: {formula:Na2YMoPO8,spaceGroup:Ibca,id:mp-567058} |
| RD_962447425726_000 | computation | Reference Data From Materials Project: {formula:BeVOs2,spaceGroup:Fm-3m,id:mp-867275} |
| RD_962452908373_000 | computation | Reference Data From Materials Project: {formula:Ga2WO6,spaceGroup:Pbcn,id:mp-770692} |
| RD_962462420472_000 | computation | Reference Data From Materials Project: {formula:EuRbAsS3,spaceGroup:P2_1/c,id:mp-646129} |
| RD_962479028153_000 | computation | Reference Data From Materials Project: {formula:GaHO2,spaceGroup:F2dd,id:mp-625621} |
| RD_962479717949_000 | computation | Reference Data From Materials Project: {formula:NdS2,spaceGroup:P2_1/c,id:mp-13568} |
| RD_962481770789_000 | computation | Reference Data From Materials Project: {formula:Na3TiP8O23,spaceGroup:P4_132,id:mp-16140} |
| RD_962493657988_000 | computation | Reference Data From Materials Project: {formula:Ba5Pb3,spaceGroup:I4/mcm,id:mp-622106} |
| RD_962501763563_000 | computation | Reference Data From Materials Project: {formula:Li4CrFe3O8,spaceGroup:R-3m,id:mp-765495} |
| RD_962521131982_000 | computation | Reference Data From Materials Project: {formula:Li3Ni3O3F5,spaceGroup:Cm,id:mp-764901} |
| RD_962524412017_000 | computation | Reference Data From Materials Project: {formula:TmInAu2,spaceGroup:Fm-3m,id:mp-568830} |
| RD_962529248519_000 | computation | Reference Data From Materials Project: {formula:NiF3,spaceGroup:R-3c,id:mp-561428} |
| RD_962531716035_000 | computation | Reference Data From Materials Project: {formula:Li3ZrO3,spaceGroup:P4_2/mnm,id:mp-772899} |
| RD_962559302901_000 | computation | Reference Data From Materials Project: {formula:Tb5(RuO6)2,spaceGroup:C2/m,id:mp-677244} |
| RD_962563151710_000 | computation | Reference Data From Materials Project: {formula:LiMn2Cr2O8,spaceGroup:P-1,id:mp-780798} |
| RD_962575775748_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(PO3)5,spaceGroup:Pc,id:mp-540011} |
| RD_962577902974_000 | computation | Reference Data From Materials Project: {formula:LiSnPO4,spaceGroup:P2_1/c,id:mp-765277} |
| RD_962592860078_000 | computation | Reference Data From Materials Project: {formula:NaLiCO3,spaceGroup:P-62m,id:mp-561310} |
| RD_962602365831_000 | computation | Reference Data From Materials Project: {formula:La2Pr2O7,spaceGroup:Fd-3m,id:mp-755355} |
| RD_962610362036_000 | computation | Reference Data From Materials Project: {formula:Ho4InIr,spaceGroup:F-43m,id:mp-567479} |
| RD_962633999171_000 | computation | BN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_962636916552_000 | computation | Reference Data From Materials Project: {formula:CrSn2,spaceGroup:Fddd,id:mp-609} |
| RD_962657502237_000 | computation | Reference Data From Materials Project: {formula:MoN,spaceGroup:P6/mmm,id:mp-2355} |
| RD_962674459457_000 | computation | Reference Data From Materials Project: {formula:PuSbPd2,spaceGroup:Fm-3m,id:mp-861728} |
| RD_962682632474_000 | computation | Reference Data From Materials Project: {formula:ScRh,spaceGroup:Pm-3m,id:mp-1780} |
| RD_962688554559_000 | computation | Reference Data From Materials Project: {formula:KAl(MoO4)2,spaceGroup:P-3m1,id:mp-19352} |
| RD_962700144048_000 | computation | Reference Data From Materials Project: {formula:B5W2,spaceGroup:R-3m,id:mp-8079} |
| RD_962700485280_000 | computation | Reference Data From Materials Project: {formula:FeAs,spaceGroup:Pmnb,id:mp-427} |
| RD_962740640396_000 | computation | Reference Data From Materials Project: {formula:V3OF11,spaceGroup:P1,id:mp-850158} |
| RD_962741115247_000 | computation | Reference Data From Materials Project: {formula:Gd2Zr2O7,spaceGroup:Fd-3m,id:mp-510605} |
| RD_962775613336_000 | computation | Reference Data From Materials Project: {formula:USe,spaceGroup:Fm-3m,id:mp-2143} |
| RD_962796678863_000 | computation | Reference Data From Materials Project: {formula:Sr2FeWO6,spaceGroup:Fm-3m,id:mp-555520} |
| RD_962807754249_000 | computation | Reference Data From Materials Project: {formula:NdAl3(PbO4)2,spaceGroup:Pn-3m,id:mp-21618} |
| RD_962817722503_000 | computation | Reference Data From Materials Project: {formula:RbYTe2,spaceGroup:P6_3/mmc,id:mp-16764} |
| RD_962818586877_000 | computation | Reference Data From Materials Project: {formula:ZrPt,spaceGroup:Pm-3m,id:mp-11554} |
| RD_962821387065_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2OF6,spaceGroup:P-1,id:mp-765120} |
| RD_962828547842_000 | computation | Reference Data From Materials Project: {formula:VPd3,spaceGroup:I4/mmm,id:mp-873} |
| RD_962830434779_000 | computation | Reference Data From Materials Project: {formula:YbSnAu,spaceGroup:Im2m,id:mp-570947} |
| RD_962845387960_000 | computation | Reference Data From Materials Project: {formula:K2Si4CuO10,spaceGroup:P2_1/m,id:mp-558998} |
| RD_962851576850_000 | computation | Reference Data From Materials Project: {formula:P2Os,spaceGroup:Pmnn,id:mp-2319} |
| RD_962871630736_000 | computation | Reference Data From Materials Project: {formula:Li2LaTl,spaceGroup:Fm-3m,id:mp-866195} |
| RD_962872034057_000 | computation | Reference Data From Materials Project: {formula:BI3,spaceGroup:P6_3/m,id:mp-23189} |
| RD_962888713706_000 | computation | Reference Data From Materials Project: {formula:MgV3O8,spaceGroup:C2/c,id:mp-767796} |
| RD_962914966388_000 | computation | Reference Data From Materials Project: {formula:Na2ErPCO7,spaceGroup:P2_1/m,id:mp-767573} |
| RD_962915831581_000 | computation | Reference Data From Materials Project: {formula:Zn2P2HNO8,spaceGroup:P-1,id:mp-707891} |
| RD_962916288565_000 | computation | Reference Data From Materials Project: {formula:Sr,spaceGroup:I4_1/amd,id:mp-10617} |
| RD_962930589727_000 | computation | Reference Data From Materials Project: {formula:FePH4NO4F,spaceGroup:Pc2_1n,id:mp-541423} |
| RD_962953231279_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_497974217169_000 and ClusterEnergyAndForces_6atom_Si__TE_497974217169_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_962978243826_000 | computation | Be in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_963009483625_000 | computation | Reference Data From Materials Project: {formula:Ti3In4,spaceGroup:P4/mbm,id:mp-20433} |
| RD_963011361003_000 | computation | Reference Data From Materials Project: {formula:MoO2,spaceGroup:Fddd,id:mp-635966} |
| RD_963026052703_000 | computation | Reference Data From Materials Project: {formula:In4(SnO4)3,spaceGroup:P-1,id:mp-676320} |
| RD_963043660262_000 | computation | Reference Data From Materials Project: {formula:Rb3IO,spaceGroup:P6_3/mmc,id:mp-29019} |
| RD_963057323589_000 | computation | Reference Data From Materials Project: {formula:AgHg2AsO4,spaceGroup:Pmcb,id:mp-558188} |
| RD_963084240695_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_963087667102_000 | computation | Reference Data From Materials Project: {formula:U2Zn17,spaceGroup:P6_3/mmc,id:mp-569518} |
| RD_963124079505_000 | computation | Reference Data From Materials Project: {formula:LaBr3,spaceGroup:P6_3/m,id:mp-23263} |
| RD_963171248585_000 | computation | SZn in AFLOW crystal prototype AB_hP48_156_9a8b7c_9a8b7c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_963175106457_000 | computation | Reference Data From Materials Project: {formula:MnSi(CuS2)2,spaceGroup:P2_1nm,id:mp-12023} |
| RD_963190111849_000 | computation | Reference Data From Materials Project: {formula:HfB2,spaceGroup:P6/mmm,id:mp-1994} |
| RD_963204603073_000 | computation | Reference Data From Materials Project: {formula:LiMn2(CO3)4,spaceGroup:P1,id:mp-763560} |
| RD_963214422520_000 | computation | Reference Data From Materials Project: {formula:Li2SiNiO4,spaceGroup:Pca2_1,id:mp-767651} |
| RD_963229204000_000 | computation | Reference Data From Materials Project: {formula:Rb2HgPSe5,spaceGroup:P4_2/n,id:mp-569349} |
| RD_963239915751_000 | computation | Reference Data From Materials Project: {formula:MnAlGe,spaceGroup:P4/nmm,id:mp-20757} |
| RD_963241129115_000 | computation | Reference Data From Materials Project: {formula:YPd3,spaceGroup:Pm-3m,id:mp-559} |
| RD_963246302187_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:P1,id:mp-849704} |
| RD_963263931675_000 | computation | Reference Data From Materials Project: {formula:Hf2Co3Si4,spaceGroup:Pcan,id:mp-607990} |
| RD_963271514625_000 | computation | Reference Data From Materials Project: {formula:Ba2In13Ir4,spaceGroup:Ccm2_1,id:mp-684013} |
| RD_963275199591_000 | computation | CNb 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_963322725086_000 | computation | Reference Data From Materials Project: {formula:Ho14Ge23,spaceGroup:C222_1,id:mp-29774} |
| RD_963341135888_000 | computation | Reference Data From Materials Project: {formula:AlRh,spaceGroup:Pm-3m,id:mp-364} |
| RD_963355478182_000 | computation | Reference Data From Materials Project: {formula:BaCoF4,spaceGroup:Ccm2_1,id:mp-557291} |
| RD_963369782107_000 | computation | Reference Data From Materials Project: {formula:Li2ZrF6,spaceGroup:P-31m,id:mp-4002} |
| RD_963380046818_000 | computation | Reference Data From Materials Project: {formula:Fe4Cu2S7,spaceGroup:Pmma,id:mp-540724} |
| RD_963387877431_000 | computation | Reference Data From Materials Project: {formula:K3NaCr2O8,spaceGroup:P-3m1,id:mp-19230} |
| RD_963404436758_000 | computation | Reference Data From Materials Project: {formula:Li8Fe(O2F)2,spaceGroup:P-1,id:mp-764849} |
| RD_963427335087_000 | computation | Reference Data From Materials Project: {formula:TlMo2(PO4)3,spaceGroup:Pbcm,id:mp-19572} |
| RD_963431878534_000 | computation | Reference Data From Materials Project: {formula:ZrNi2Sn,spaceGroup:Fm-3m,id:mp-19877} |
| RD_963432623223_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_963442307138_000 | computation | Reference Data From Materials Project: {formula:ZrNi,spaceGroup:Ccmm,id:mp-556} |
| RD_963445159713_000 | computation | Reference Data From Materials Project: {formula:Y(BRh)4,spaceGroup:P4_2/nmc,id:mp-5984} |
| RD_963447628458_000 | computation | Reference Data From Materials Project: {formula:LuNiSn2,spaceGroup:Pmcn,id:mp-7736} |
| RD_963459454925_000 | computation | P in AFLOW crystal prototype A_cP1_221_a (alpha-Po). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_963466525157_000 | computation | Reference Data From Materials Project: {formula:Rb5Te3H4NCl18,spaceGroup:P3m1,id:mp-677467} |
| RD_963488358041_000 | computation | Reference Data From Materials Project: {formula:Mn4O3F5,spaceGroup:Im2m,id:mp-764631} |
| RD_963496791222_000 | computation | Reference Data From Materials Project: {formula:Ba2LaNbO6,spaceGroup:C2/m,id:mp-553281} |
| RD_963508782466_000 | computation | Reference Data From Materials Project: {formula:ZrZn22,spaceGroup:Fd-3m,id:mp-30888} |
| RD_963549519333_000 | computation | Reference Data From Materials Project: {formula:RbTiZnOF5,spaceGroup:Imma,id:mp-41837} |
| RD_963561943173_000 | computation | Reference Data From Materials Project: {formula:Na3AlP8O23,spaceGroup:P4_132,id:mp-14389} |
| RD_963572071558_000 | computation | Reference Data From Materials Project: {formula:Ce(SiAg)2,spaceGroup:I4/mmm,id:mp-5605} |
| RD_963582521907_000 | computation | Reference Data From Materials Project: {formula:NpO,spaceGroup:Fm-3m,id:mp-6927} |
| RD_963589624600_000 | computation | OV in AFLOW crystal prototype A2B_mC24_12_2ij_gi (metal-oxide; O2V1, ICSD #34416). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_963592632706_000 | computation | Reference Data From Materials Project: {formula:LiMgAs,spaceGroup:F-43m,id:mp-12558} |
| RD_963596335303_000 | computation | Reference Data From Materials Project: {formula:PrAg,spaceGroup:Pm-3m,id:mp-2525} |
| RD_963604826713_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2O5,spaceGroup:P2_1/c,id:mp-770893} |
| RD_963628050824_000 | computation | Reference Data From Materials Project: {formula:Zn(InS2)2,spaceGroup:P6_3mc,id:mp-560262} |
| RD_963634558801_000 | computation | Reference Data From Materials Project: {formula:Li2CaTa2O7,spaceGroup:I4/mmm,id:mp-557861} |
| RD_963658819452_000 | computation | Reference Data From Materials Project: {formula:SbAsO4,spaceGroup:P2_1/m,id:mp-7784} |
| RD_963659270759_000 | computation | CaO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_963691027934_000 | computation | Reference Data From Materials Project: {formula:Li10Ge(PO6)2,spaceGroup:P1,id:mp-721249} |
| RD_963705496375_000 | computation | Reference Data From Materials Project: {formula:Li3(Nb2Cl5)8,spaceGroup:P1,id:mp-686087} |
| RD_963712596546_000 | computation | Reference Data From Materials Project: {formula:ZrPd3,spaceGroup:P6_3/mmc,id:mp-30842} |
| RD_963724213556_000 | computation | Reference Data From Materials Project: {formula:La3Ti2N3O4,spaceGroup:Immm,id:mp-754845} |
| RD_963762922364_000 | computation | Reference Data From Materials Project: {formula:Ba3(PS4)2,spaceGroup:P-3m1,id:mp-561443} |
| RD_963778078277_000 | computation | Reference Data From Materials Project: {formula:Li7Nb8O24,spaceGroup:P1,id:mp-531409} |
| RD_963785530928_000 | computation | Reference Data From Materials Project: {formula:CaNdHg2,spaceGroup:Fm-3m,id:mp-865955} |
| RD_963788304490_000 | computation | Reference Data From Materials Project: {formula:LiAg3F8,spaceGroup:C2/c,id:mp-867824} |
| RD_963790045036_000 | computation | Reference Data From Materials Project: {formula:Li3Bi2(PO4)3,spaceGroup:C2/m,id:mp-759381} |
| RD_963795211202_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2(SO4)3,spaceGroup:C2/c,id:mp-770262} |
| RD_963808157179_000 | computation | Reference Data From Materials Project: {formula:TiZn2O4,spaceGroup:Imma,id:mp-33631} |
| RD_963814613727_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_963824187795_000 | computation | Sn in AFLOW crystal prototype A_tI4_141_a (betaSn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_963845161527_000 | computation | Reference Data From Materials Project: {formula:PdC2S2(O4F)2,spaceGroup:P2_1/c,id:mp-566960} |
| RD_963855850492_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_210566963632_000 and ClusterEnergyAndForces_3atom_Si__TE_210566963632_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_963870805897_000 | computation | Reference Data From Materials Project: {formula:SrH2Cl2O,spaceGroup:Pnma,id:mp-642662} |
| RD_963876080593_000 | computation | Reference Data From Materials Project: {formula:H4N2O3,spaceGroup:Pnmm,id:mp-23790} |
| RD_963878201958_000 | computation | Reference Data From Materials Project: {formula:ThSeO,spaceGroup:P4/nmm,id:mp-7950} |
| RD_963905402367_000 | computation | Reference Data From Materials Project: {formula:Cs3Bi2I9,spaceGroup:P6_3/mmc,id:mp-624214} |
| RD_963907308259_000 | computation | Reference Data From Materials Project: {formula:LiFe2(CO3)4,spaceGroup:P1,id:mp-763371} |
| RD_963921055572_000 | computation | Reference Data From Materials Project: {formula:Sr(PrS2)2,spaceGroup:I-42d,id:mp-38240} |
| RD_963922446440_000 | computation | Reference Data From Materials Project: {formula:Li3Cr3(CuO6)2,spaceGroup:P2_1/c,id:mp-774351} |
| RD_963927108654_000 | computation | Reference Data From Materials Project: {formula:Nd2Th8O19,spaceGroup:P-4m2,id:mp-676552} |
| RD_963937554096_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(Si2O5)2,spaceGroup:P2_12_12_1,id:mp-849442} |
| RD_963939328774_000 | computation | Reference Data From Materials Project: {formula:NdH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-543032} |
| RD_963955612898_000 | computation | Reference Data From Materials Project: {formula:Be2CuPt,spaceGroup:Fm-3m,id:mp-865869} |
| RD_963956072831_000 | computation | Reference Data From Materials Project: {formula:NbP2O7,spaceGroup:Pa3,id:mp-33528} |
| RD_963961365298_000 | computation | Reference Data From Materials Project: {formula:NaMoAsO6,spaceGroup:Pc2_1b,id:mp-622602} |
| RD_963977813551_000 | computation | Reference Data From Materials Project: {formula:NaMgF3,spaceGroup:Pm-3m,id:mp-560399} |
| RD_963988916094_000 | computation | Reference Data From Materials Project: {formula:TmIn,spaceGroup:Pm-3m,id:mp-20848} |
| RD_963990743899_000 | computation | Reference Data From Materials Project: {formula:K2Si2O5,spaceGroup:Cc,id:mp-29825} |
| RD_964013245785_000 | computation | Reference Data From Materials Project: {formula:Cr2(PS4)3,spaceGroup:P2_1/c,id:mp-778446} |
| RD_964027535239_000 | computation | Reference Data From Materials Project: {formula:Ho2CdIn,spaceGroup:Fm-3m,id:mp-863651} |
| RD_964082976162_000 | computation | Reference Data From Materials Project: {formula:La2WO6,spaceGroup:P2_12_12_1,id:mp-774193} |
| RD_964092263041_000 | computation | Reference Data From Materials Project: {formula:Rb4Mo21S25,spaceGroup:R-3c,id:mp-579861} |
| RD_964097330727_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_964116185896_000 | computation | Reference Data From Materials Project: {formula:BaRe2Sn,spaceGroup:F-43m,id:mp-631703} |
| RD_964119338552_000 | computation | Reference Data From Materials Project: {formula:Li5Ni2(PO4)3,spaceGroup:P2_1,id:mp-777968} |
| RD_964123150041_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_964123688297_000 | computation | Reference Data From Materials Project: {formula:Ba2YI7,spaceGroup:Pnma,id:mp-775932} |
| RD_964138759603_000 | computation | Reference Data From Materials Project: {formula:Y2O3,spaceGroup:P2_1/m,id:mp-777514} |
| RD_964143497079_000 | computation | Reference Data From Materials Project: {formula:Lu2AgIr,spaceGroup:Fm-3m,id:mp-866145} |
| RD_964146716146_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P2_1,id:mp-626631} |
| RD_964159686677_000 | computation | Reference Data From Materials Project: {formula:SmGePt,spaceGroup:Pmnb,id:mp-20293} |
| RD_964171049216_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2P5O16,spaceGroup:P2/c,id:mp-31730} |
| RD_964181214657_000 | computation | Reference Data From Materials Project: {formula:Ca(FeSb3)4,spaceGroup:Im3,id:mp-13464} |
| RD_964190267505_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_964205612162_000 | computation | Reference Data From Materials Project: {formula:Fe4Sn(CO)16,spaceGroup:P2_1/c,id:mp-706411} |
| RD_964206863058_000 | computation | Reference Data From Materials Project: {formula:Y(Bi5O8)3,spaceGroup:Pm,id:mp-867605} |
| RD_964219721100_000 | computation | Reference Data From Materials Project: {formula:Cd2RhPt,spaceGroup:Fm-3m,id:mp-865929} |
| RD_964223639103_000 | computation | Reference Data From Materials Project: {formula:BaGa12O19,spaceGroup:P6_3mc,id:mp-850536} |
| RD_964224570601_000 | computation | Reference Data From Materials Project: {formula:BaZn5,spaceGroup:Cmcm,id:mp-303} |
| RD_964234700577_000 | computation | Reference Data From Materials Project: {formula:Y2W2O9,spaceGroup:C222_1,id:mp-772441} |
| RD_964242097664_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:Imma,id:mp-773564} |
| RD_964245789900_000 | computation | Cu 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_964247895917_000 | computation | Reference Data From Materials Project: {formula:Co3(OF2)2,spaceGroup:P1,id:mp-764151} |
| RD_964258702643_000 | computation | Reference Data From Materials Project: {formula:Na6Zn3As4H6O19,spaceGroup:P2_13,id:mp-758925} |
| RD_964291555439_000 | computation | NbNi in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_964319063250_000 | computation | Reference Data From Materials Project: {formula:Ho2OsPd,spaceGroup:Fm-3m,id:mp-863729} |
| RD_964330906729_000 | computation | Reference Data From Materials Project: {formula:Y7HoO12,spaceGroup:I2_12_12_1,id:mp-762307} |
| RD_964351601509_000 | computation | Reference Data From Materials Project: {formula:La2Hf2O7,spaceGroup:P2_1,id:mp-772850} |
| RD_964353596243_000 | computation | Reference Data From Materials Project: {formula:Ag2SnO3,spaceGroup:P2_12_12_1,id:mp-680202} |
| RD_964358301721_000 | computation | Reference Data From Materials Project: {formula:In3SnI5,spaceGroup:P2_1/c,id:mp-568522} |
| RD_964377146422_000 | computation | Reference Data From Materials Project: {formula:NaCrCSO7,spaceGroup:P2_1,id:mp-773175} |
| RD_964382766649_000 | computation | Reference Data From Materials Project: {formula:YAs,spaceGroup:Fm-3m,id:mp-933} |
| RD_964386509131_000 | computation | Reference Data From Materials Project: {formula:Ca3Ta4(O6F)2,spaceGroup:P4_332,id:mp-560378} |
| RD_964390832255_000 | computation | Reference Data From Materials Project: {formula:AsIF12,spaceGroup:Pa3,id:mp-555340} |
| RD_964397987882_000 | computation | Reference Data From Materials Project: {formula:Ca3Y2(GeO4)3,spaceGroup:Ia-3d,id:mp-669331} |
| RD_964401059708_000 | computation | SZn in AFLOW crystal prototype AB_hP48_156_8a8b8c_8a8b8c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_964402137867_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_964410369568_000 | computation | Reference Data From Materials Project: {formula:Mn2O3F,spaceGroup:C2/m,id:mp-780677} |
| RD_964425607599_000 | computation | Reference Data From Materials Project: {formula:Na3CrF6,spaceGroup:P2_1/c,id:mp-560929} |
| RD_964448076172_000 | computation | Reference Data From Materials Project: {formula:BaNa3PCO7,spaceGroup:P2_1,id:mp-771331} |
| RD_964451582885_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-669358} |
| RD_964452194846_000 | computation | Reference Data From Materials Project: {formula:Ga6SnTe10,spaceGroup:P3_121,id:mp-531948} |
| RD_964454488750_000 | computation | Reference Data From Materials Project: {formula:HoHO2,spaceGroup:Pbnm,id:mp-754283} |
| RD_964466713445_000 | computation | Reference Data From Materials Project: {formula:Tb2Zn17,spaceGroup:R-3m,id:mp-568012} |
| RD_964468343761_000 | computation | Reference Data From Materials Project: {formula:SrCr2O7,spaceGroup:P4_2/nmc,id:mp-566000} |
| RD_964478818495_000 | computation | Reference Data From Materials Project: {formula:DyCdRh2,spaceGroup:Fm-3m,id:mp-867900} |
| RD_964479954257_000 | computation | Reference Data From Materials Project: {formula:Ba3(BO3)2,spaceGroup:Pnnm,id:mp-779608} |
| RD_964508507806_000 | computation | Reference Data From Materials Project: {formula:Al5Mo,spaceGroup:R-3c,id:mp-571053} |
| RD_964526036495_000 | computation | Reference Data From Materials Project: {formula:Na3AlH6,spaceGroup:P2_1/c,id:mp-23705} |
| RD_964529315541_000 | computation | Reference Data From Materials Project: {formula:Mn2CuO4,spaceGroup:Cm,id:mp-705869} |
| RD_964545408685_000 | computation | Reference Data From Materials Project: {formula:Co3Bi(CO)9,spaceGroup:P6_3mc,id:mp-617237} |
| RD_964546013628_000 | computation | Reference Data From Materials Project: {formula:Li2VF4,spaceGroup:Pn2_1a,id:mp-778294} |
| RD_964564521201_000 | computation | Reference Data From Materials Project: {formula:LiHo2Rh,spaceGroup:Fm-3m,id:mp-865954} |
| RD_964564570112_000 | computation | Reference Data From Materials Project: {formula:H8C3SN(OF)3,spaceGroup:P2_1/c,id:mp-23777} |
| RD_964586186609_000 | computation | Reference Data From Materials Project: {formula:Fe6O11F,spaceGroup:C2,id:mp-780211} |
| RD_964597253110_000 | computation | Reference Data From Materials Project: {formula:NbClF8,spaceGroup:Pccb,id:mp-649253} |
| RD_964600133112_000 | computation | Reference Data From Materials Project: {formula:SrAlSi4N7,spaceGroup:P2_1nb,id:mp-570577} |
| RD_964609334401_000 | computation | Reference Data From Materials Project: {formula:Sr2YI7,spaceGroup:P2_1/c,id:mp-771829} |
| RD_964617265471_000 | computation | Reference Data From Materials Project: {formula:LiFePO4F,spaceGroup:Pna2_1,id:mp-771908} |
| RD_964639249852_000 | computation | Reference Data From Materials Project: {formula:Tb4InRh,spaceGroup:F-43m,id:mp-582119} |
| RD_964660805652_000 | computation | Reference Data From Materials Project: {formula:Ba2YRuO6,spaceGroup:Fm-3m,id:mp-6428} |
| RD_964662932930_000 | computation | Reference Data From Materials Project: {formula:CaPt2,spaceGroup:Fd-3m,id:mp-842} |
| RD_964671898588_000 | computation | Reference Data From Materials Project: {formula:ZrFe12Si2B,spaceGroup:I-43m,id:mp-653838} |
| RD_964745023092_000 | computation | Reference Data From Materials Project: {formula:Li4V2Si3O10,spaceGroup:C2/c,id:mp-767577} |
| RD_964756387101_000 | computation | Reference Data From Materials Project: {formula:Li3CoO2F,spaceGroup:Pnnm,id:mp-763914} |
| RD_964763400321_000 | computation | Reference Data From Materials Project: {formula:AuBr3,spaceGroup:P2_1/c,id:mp-27213} |
| RD_964771004303_000 | computation | Reference Data From Materials Project: {formula:Mn7Fe3O20,spaceGroup:C2/m,id:mp-777317} |
| RD_964773610204_000 | computation | Reference Data From Materials Project: {formula:Li10Sn(PS6)2,spaceGroup:P1,id:mp-721236} |
| RD_964780218704_000 | computation | Reference Data From Materials Project: {formula:Si2W,spaceGroup:I4/mmm,id:mp-1620} |
| RD_964799406035_000 | computation | Reference Data From Materials Project: {formula:Mn2FeAg2(PO4)3,spaceGroup:C2,id:mp-743198} |
| RD_964808708984_000 | computation | Reference Data From Materials Project: {formula:Li8Fe7(PO4)8,spaceGroup:Cm,id:mp-776111} |
| RD_964841462731_000 | computation | Reference Data From Materials Project: {formula:Na3BeAl(SiO4)2,spaceGroup:P2_12_12,id:mp-556258} |
| RD_964852744676_000 | computation | Reference Data From Materials Project: {formula:GaN5O14,spaceGroup:C2,id:mp-541950} |
| RD_964853647435_000 | computation | Reference Data From Materials Project: {formula:YCd3,spaceGroup:Fm-3m,id:mp-571059} |
| RD_964871048743_000 | computation | CF in AFLOW crystal prototype A11B7_mC72_12_5i3j_i3j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_964889447889_000 | computation | Reference Data From Materials Project: {formula:TaTlO3,spaceGroup:Pm-3m,id:mp-861873} |
| RD_964890387665_000 | computation | Reference Data From Materials Project: {formula:Li3La2H6(N3O10)3,spaceGroup:P2_13,id:mp-722330} |
| RD_964915578114_000 | computation | Reference Data From Materials Project: {formula:Ti2TcRu,spaceGroup:Fm-3m,id:mp-865650} |
| RD_964918498590_000 | computation | Reference Data From Materials Project: {formula:TbCoGe,spaceGroup:Pmnb,id:mp-21144} |
| RD_964923362934_000 | computation | Reference Data From Materials Project: {formula:Li2NiO2,spaceGroup:Immm,id:mp-19183} |
| RD_964941731471_000 | computation | Reference Data From Materials Project: {formula:Mo5PbO8,spaceGroup:P2_1/c,id:mp-650908} |
| RD_964946780128_000 | computation | Reference Data From Materials Project: {formula:Fe2OF3,spaceGroup:Cmcm,id:mp-763013} |
| RD_964972921507_000 | computation | Reference Data From Materials Project: {formula:BiSe,spaceGroup:P-3m1,id:mp-27902} |
| RD_964983225162_000 | computation | AlCu in AFLOW crystal prototype AB3_oP12_47_al_ejoz. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_964985561656_000 | computation | Reference Data From Materials Project: {formula:Na5La(MoO4)4,spaceGroup:I4_1/a,id:mp-19479} |
| RD_965032574016_000 | computation | Reference Data From Materials Project: {formula:ScH3Br3N,spaceGroup:P-1,id:mp-24215} |
| RD_965064589489_000 | computation | CrO in AFLOW crystal prototype AB2_oP12_60_c_d (metal-oxide; O2Ti1, ICSD #15328). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_965080320597_000 | computation | Reference Data From Materials Project: {formula:La3InB,spaceGroup:Pm-3m,id:mp-20590} |
| RD_965080396561_000 | computation | Reference Data From Materials Project: {formula:Gd3Ni19B10,spaceGroup:C2/m,id:mp-866774} |
| RD_965081817638_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(PO4)3,spaceGroup:P2_1/c,id:mp-31969} |
| RD_965084717015_000 | computation | Reference Data From Materials Project: {formula:Ni3OF5,spaceGroup:C2mm,id:mp-764035} |
| RD_965089468654_000 | computation | Reference Data From Materials Project: {formula:LuZrRu2,spaceGroup:Fm-3m,id:mp-865434} |
| RD_965103436219_000 | computation | Reference Data From Materials Project: {formula:Li2CrO3,spaceGroup:Pnnb,id:mp-764409} |
| RD_965132197732_000 | computation | Reference Data From Materials Project: {formula:PH18C6N3O,spaceGroup:P2_1/m,id:mp-777777} |
| RD_965132500275_000 | computation | Reference Data From Materials Project: {formula:DyIr3,spaceGroup:Pm-3m,id:mp-2417} |
| RD_965147114831_000 | computation | P in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_965174980804_000 | computation | Reference Data From Materials Project: {formula:Yb2Ni12As7,spaceGroup:P-6,id:mp-865923} |
| RD_965244376586_000 | computation | Reference Data From Materials Project: {formula:Ba4Ga2S7,spaceGroup:P2_1/m,id:mp-29301} |
| RD_965245680080_000 | computation | Reference Data From Materials Project: {formula:Ca3Be2Si3(HO6)2,spaceGroup:P4_2/n,id:mp-699464} |
| RD_965268880581_000 | computation | Reference Data From Materials Project: {formula:PrBPd3,spaceGroup:Pm-3m,id:mp-2976} |
| RD_965279444222_000 | computation | Reference Data From Materials Project: {formula:Li2CaSn,spaceGroup:Fm-3m,id:mp-865964} |
| RD_965292993482_000 | computation | Reference Data From Materials Project: {formula:K,spaceGroup:Im-3m,id:mp-58} |
| RD_965319058262_000 | computation | Reference Data From Materials Project: {formula:Li2MnF6,spaceGroup:P321,id:mp-765003} |
| RD_965334878788_000 | computation | Reference Data From Materials Project: {formula:K5La4Si4O16F,spaceGroup:I-4,id:mp-866662} |
| RD_965343841744_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3OF6,spaceGroup:P-1,id:mp-765800} |
| RD_965375877797_000 | computation | Reference Data From Materials Project: {formula:YbGeIr,spaceGroup:Pmnb,id:mp-568672} |
| RD_965394642563_000 | computation | Reference Data From Materials Project: {formula:TbFe3,spaceGroup:R-3m,id:mp-2584} |
| RD_965404253334_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_965421795090_000 | computation | Reference Data From Materials Project: {formula:EuS,spaceGroup:Fm-3m,id:mp-20587} |
| RD_965437022496_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:P-1,id:mp-769523} |
| RD_965441352412_000 | computation | Reference Data From Materials Project: {formula:HoFeO3,spaceGroup:Pbnm,id:mp-24960} |
| RD_965465934646_000 | computation | Reference Data From Materials Project: {formula:Nb3CoS6,spaceGroup:P6_322,id:mp-7116} |
| RD_965477166519_000 | computation | Reference Data From Materials Project: {formula:Ba2DySbO6,spaceGroup:Fm-3m,id:mp-6192} |
| RD_965479494882_000 | computation | Reference Data From Materials Project: {formula:Ba3CuP2Br3O7,spaceGroup:P1,id:mp-703291} |
| RD_965488371833_000 | computation | Reference Data From Materials Project: {formula:EuGePt,spaceGroup:P2_13,id:mp-19798} |
| RD_965506447471_000 | computation | Reference Data From Materials Project: {formula:Ti3Ir,spaceGroup:Pm-3n,id:mp-544} |
| RD_965551966209_000 | computation | Reference Data From Materials Project: {formula:Mg3Ru2,spaceGroup:P4_132,id:mp-625} |
| RD_965554530097_000 | computation | Reference Data From Materials Project: {formula:Ho2Zr2O7,spaceGroup:Fd-3m,id:mp-756066} |
| RD_965572117541_000 | computation | Reference Data From Materials Project: {formula:U(SiNi)2,spaceGroup:I4/mmm,id:mp-20596} |
| RD_965578493855_000 | computation | Reference Data From Materials Project: {formula:NaLi5Fe2P2(CO7)2,spaceGroup:P-1,id:mp-773436} |
| RD_965585314907_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_965589807764_000 | computation | Reference Data From Materials Project: {formula:Ga2CoO4,spaceGroup:Fd-3m,id:mp-765889} |
| RD_965609599936_000 | computation | Reference Data From Materials Project: {formula:Ba2CePtO6,spaceGroup:Fm-3m,id:mp-21879} |
| RD_965614050560_000 | computation | Reference Data From Materials Project: {formula:UAl3,spaceGroup:Pm-3m,id:mp-1723} |
| RD_965616793254_000 | computation | Reference Data From Materials Project: {formula:V3CrSb2(PO4)6,spaceGroup:R3,id:mp-765776} |
| RD_965619216182_000 | computation | Reference Data From Materials Project: {formula:CaAs3,spaceGroup:P-1,id:mp-1900} |
| RD_965649151613_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P6_422,id:mp-773320} |
| RD_965667978613_000 | computation | Reference Data From Materials Project: {formula:NdPd3,spaceGroup:Pm-3m,id:mp-2333} |
| RD_965679440682_000 | computation | Reference Data From Materials Project: {formula:TlGaI4,spaceGroup:P2_1/c,id:mp-570306} |
| RD_965736419505_000 | computation | Reference Data From Materials Project: {formula:ICl,spaceGroup:P2_1/c,id:mp-567998} |
| RD_965744137623_000 | computation | BZr in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_965748717100_000 | computation | Reference Data From Materials Project: {formula:Li15Nb16O48,spaceGroup:R3,id:mp-530846} |
| RD_965758925573_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P2_1/c,id:mp-26467} |
| RD_965766244072_000 | computation | Reference Data From Materials Project: {formula:Be4TeO7,spaceGroup:F-43m,id:mp-27608} |
| RD_965781220549_000 | computation | Reference Data From Materials Project: {formula:Ba3Zr2S7,spaceGroup:Cccm,id:mp-554172} |
| RD_965784519260_000 | computation | Reference Data From Materials Project: {formula:Li3TiV2O6,spaceGroup:C2/m,id:mp-763982} |
| RD_965786742960_000 | computation | Reference Data From Materials Project: {formula:CoGeO3,spaceGroup:C2/c,id:mp-24885} |
| RD_965803532025_000 | computation | Reference Data From Materials Project: {formula:PrMn2O5,spaceGroup:Pmcb,id:mp-25704} |
| RD_965813538422_000 | computation | Reference Data From Materials Project: {formula:ErI3,spaceGroup:P6_3/mmc,id:mp-866003} |
| RD_965822316380_000 | computation | Reference Data From Materials Project: {formula:Li8Ni(O2F)2,spaceGroup:P-1,id:mp-868527} |
| RD_965835598741_000 | computation | Reference Data From Materials Project: {formula:Ca(AlS2)2,spaceGroup:Fddd,id:mp-14422} |
| RD_965843043921_000 | computation | Reference Data From Materials Project: {formula:V(CO3)2,spaceGroup:Pn2_1a,id:mp-763665} |
| RD_965852866279_000 | computation | Reference Data From Materials Project: {formula:HoAgGe,spaceGroup:P-62m,id:mp-7093} |
| RD_965857154494_000 | computation | OTi in AFLOW crystal prototype A2B_oP12_60_d_c (metal-oxide; O2Ti1, ICSD #15328). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_965881255404_000 | computation | Reference Data From Materials Project: {formula:Pd7O8,spaceGroup:P2/m,id:mp-684657} |
| RD_965902329001_000 | computation | Reference Data From Materials Project: {formula:ThSiAu,spaceGroup:P-6m2,id:mp-9164} |
| RD_965915273799_000 | computation | NiZr in AFLOW crystal prototype A5B_cF24_216_ae_c (AuBe5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_965916127292_000 | computation | Reference Data From Materials Project: {formula:Er,spaceGroup:Fm-3m,id:mp-10752} |
| RD_965920678254_000 | computation | Reference Data From Materials Project: {formula:Na6Co2As(CO4)4,spaceGroup:Fd3,id:mp-771495} |
| RD_965933276723_000 | computation | Reference Data From Materials Project: {formula:LiBeH3,spaceGroup:Pbnm,id:mp-24342} |
| RD_965956204970_000 | computation | Reference Data From Materials Project: {formula:Sr2Ti6N2O11,spaceGroup:Cm,id:mp-755353} |
| RD_965956365207_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_597137189282_000 and ClusterEnergyAndForces_4atom_Si__TE_597137189282_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_965961772987_000 | computation | Reference Data From Materials Project: {formula:Li17Ni11O28,spaceGroup:P-1,id:mp-761525} |
| RD_965972183109_000 | computation | Reference Data From Materials Project: {formula:TiZnCu2,spaceGroup:Fm-3m,id:mp-865930} |
| RD_965981074997_000 | computation | Reference Data From Materials Project: {formula:Al2CuO4,spaceGroup:Cm,id:mp-530977} |
| RD_966018966900_000 | computation | Reference Data From Materials Project: {formula:Li2MnF6,spaceGroup:P2_1/c,id:mp-763147} |
| RD_966036875850_000 | computation | Reference Data From Materials Project: {formula:Sr2VW,spaceGroup:Fm-3m,id:mp-631384} |
| RD_966038505995_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_462988072755_000 and TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_462988072755_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_966043397301_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_945318979650_000 and ClusterEnergyAndForces_5atom_Si__TE_945318979650_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_966082631258_000 | computation | Reference Data From Materials Project: {formula:ZrZn,spaceGroup:Pm-3m,id:mp-570276} |
| RD_966094084236_000 | computation | Reference Data From Materials Project: {formula:Ca4Fe9O17,spaceGroup:C2,id:mp-504795} |
| RD_966094084427_000 | computation | Reference Data From Materials Project: {formula:FeP4O11,spaceGroup:P2_1/c,id:mp-763258} |
| RD_966098241297_000 | computation | Reference Data From Materials Project: {formula:Ti3VCu2(PO4)6,spaceGroup:R3,id:mp-761425} |
| RD_966099869440_000 | computation | Reference Data From Materials Project: {formula:Be2W,spaceGroup:P6_3/mmc,id:mp-11282} |
| RD_966107167917_000 | computation | Cd in AFLOW crystal prototype A_hP2_194_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_966119380974_000 | computation | Hg in AFLOW crystal prototype A_tI2_139_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_966121164472_000 | computation | Reference Data From Materials Project: {formula:CdP4,spaceGroup:P2_1/c,id:mp-7904} |
| RD_966145418879_000 | computation | Reference Data From Materials Project: {formula:Rb2PtF6,spaceGroup:P-3m1,id:mp-8192} |
| RD_966158327031_000 | computation | Reference Data From Materials Project: {formula:Y5O4F7,spaceGroup:Cc2e,id:mp-766345} |
| RD_966166528582_000 | computation | Reference Data From Materials Project: {formula:Rb2SbBr6,spaceGroup:I4_1/a,id:mp-568477} |
| RD_966179050633_000 | computation | Reference Data From Materials Project: {formula:Li5Mn5O12,spaceGroup:P-1,id:mp-771669} |
| RD_966193936733_000 | computation | Reference Data From Materials Project: {formula:Ba3Ta5O15,spaceGroup:P4/mbm,id:mp-15021} |
| RD_966199117351_000 | computation | Reference Data From Materials Project: {formula:CsMnF3,spaceGroup:P6_3/mmc,id:mp-558702} |
| RD_966211758303_000 | computation | Reference Data From Materials Project: {formula:LaSn3,spaceGroup:Pm-3m,id:mp-633} |
| RD_966213354220_000 | computation | Reference Data From Materials Project: {formula:La4Ti9(Si2O15)2,spaceGroup:C2/m,id:mp-562731} |
| RD_966224152793_000 | computation | Reference Data From Materials Project: {formula:LiGaI3,spaceGroup:P2_1/m,id:mp-29345} |
| RD_966226616338_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_966236322202_000 | computation | Reference Data From Materials Project: {formula:Nd(NiAs)2,spaceGroup:P4/nmm,id:mp-20836} |
| RD_966260208393_000 | computation | Ti 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_966267915696_000 | computation | Reference Data From Materials Project: {formula:CuPt7,spaceGroup:Fm-3m,id:mp-12608} |
| RD_966283748937_000 | computation | Reference Data From Materials Project: {formula:Ba(AsPd)2,spaceGroup:P4/mmm,id:mp-8237} |
| RD_966287581006_000 | computation | Reference Data From Materials Project: {formula:V11NiO18,spaceGroup:P1,id:mp-767951} |
| RD_966291323228_000 | computation | BeO in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_966292658388_000 | computation | Reference Data From Materials Project: {formula:FeS2,spaceGroup:Pcaa,id:mp-615366} |
| RD_966297103257_000 | computation | Reference Data From Materials Project: {formula:H2Pb3O4,spaceGroup:P-42_1c,id:mp-28475} |
| RD_966332772892_000 | computation | Reference Data From Materials Project: {formula:La4Pb3,spaceGroup:I-43d,id:mp-571336} |
| RD_966338613647_000 | computation | Reference Data From Materials Project: {formula:Cs2NpBr6,spaceGroup:Fm-3m,id:mp-647426} |
| RD_966339837719_000 | computation | Reference Data From Materials Project: {formula:Li2VP2O7,spaceGroup:P-1,id:mp-32420} |
| RD_966349180769_000 | computation | Reference Data From Materials Project: {formula:Ce(IO3)4,spaceGroup:P4_2/n,id:mp-23493} |
| RD_966357328722_000 | computation | Reference Data From Materials Project: {formula:NaCuP2O7,spaceGroup:Cc,id:mp-754637} |
| RD_966366106422_000 | computation | Reference Data From Materials Project: {formula:Gd3AsO7,spaceGroup:Pnma,id:mp-768254} |
| RD_966374072215_000 | computation | Reference Data From Materials Project: {formula:YbSr9V7O28,spaceGroup:R3c,id:mp-566140} |
| RD_966412842837_000 | computation | Reference Data From Materials Project: {formula:CsSnI3,spaceGroup:Pbnm,id:mp-568570} |
| RD_966439323737_000 | computation | Reference Data From Materials Project: {formula:Co2CuO4,spaceGroup:Fd-3m,id:mp-34146} |
| RD_966440326292_000 | computation | Reference Data From Materials Project: {formula:Ga3Co,spaceGroup:P4_2/mnm,id:mp-20559} |
| RD_966444761565_000 | computation | Reference Data From Materials Project: {formula:ScCrO4,spaceGroup:Cmcm,id:mp-769851} |
| RD_966456098707_000 | computation | Reference Data From Materials Project: {formula:RbBiF4,spaceGroup:P1,id:mp-675881} |
| RD_966460111725_000 | computation | Reference Data From Materials Project: {formula:Ge(PbS2)2,spaceGroup:P2_1/c,id:mp-560370} |
| RD_966466412169_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:P2_1nm,id:mp-780817} |
| RD_966491931731_000 | computation | Reference Data From Materials Project: {formula:Pr4Bi3,spaceGroup:I-43d,id:mp-23314} |
| RD_966495428504_000 | computation | Reference Data From Materials Project: {formula:NaTiP2O7,spaceGroup:P2_1/c,id:mp-560506} |
| RD_966498278975_000 | computation | Reference Data From Materials Project: {formula:CaZrO3,spaceGroup:Pba2,id:mp-776024} |
| RD_966515129877_000 | computation | Reference Data From Materials Project: {formula:ZrSiO,spaceGroup:P4/nmm,id:mp-7915} |
| RD_966522755640_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3F8,spaceGroup:P2_1/c,id:mp-776642} |
| RD_966563184198_000 | computation | Reference Data From Materials Project: {formula:LuRu2,spaceGroup:P6_3/mmc,id:mp-568630} |
| RD_966565580908_000 | computation | I in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_966571291447_000 | computation | Reference Data From Materials Project: {formula:NaNiIO6,spaceGroup:P312,id:mp-561926} |
| RD_966578279725_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:Cc,id:mp-762959} |
| RD_966579538415_000 | computation | Zn in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_966594710093_000 | computation | Reference Data From Materials Project: {formula:LiVSiCO7,spaceGroup:P2_1/m,id:mp-770349} |
| RD_966598205154_000 | computation | Reference Data From Materials Project: {formula:FeWO4,spaceGroup:P2/c,id:mp-19421} |
| RD_966603921992_000 | computation | Reference Data From Materials Project: {formula:LiTi3MnCr(PO4)6,spaceGroup:R3,id:mp-772224} |
| RD_966610393510_000 | computation | Reference Data From Materials Project: {formula:Li2BiAu,spaceGroup:F-43m,id:mp-567076} |
| RD_966613276317_000 | computation | Reference Data From Materials Project: {formula:NaB3O5,spaceGroup:P2_1/c,id:mp-556226} |
| RD_966614895448_000 | computation | Reference Data From Materials Project: {formula:TmZnRh2,spaceGroup:Fm-3m,id:mp-865299} |
| RD_966627591348_000 | computation | Reference Data From Materials Project: {formula:Na4Ga3Si3BrO12,spaceGroup:P-43n,id:mp-23659} |
| RD_966655949425_000 | computation | Reference Data From Materials Project: {formula:Rb2Te(WO4)3,spaceGroup:P6_3mc,id:mp-567014} |
| RD_966658220474_000 | computation | Reference Data From Materials Project: {formula:Cs2Co3S4,spaceGroup:Icma,id:mp-558911} |
| RD_966658930425_000 | computation | Reference Data From Materials Project: {formula:Li4V(PO4)2,spaceGroup:P-1,id:mp-766851} |
| RD_966669486160_000 | computation | Reference Data From Materials Project: {formula:GeIr,spaceGroup:Pmnb,id:mp-208} |
| RD_966683672956_000 | computation | Reference Data From Materials Project: {formula:Na5Mg5In3(SO4)12,spaceGroup:P1,id:mp-677416} |
| RD_966703386069_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:Cm,id:mp-550895} |
| RD_966708076036_000 | computation | Reference Data From Materials Project: {formula:CoMoO4,spaceGroup:C2/m,id:mp-19644} |
| RD_966709578752_000 | computation | Reference Data From Materials Project: {formula:Rb7U8V2ClO32,spaceGroup:Pbnm,id:mp-704417} |
| RD_966724881643_000 | computation | Reference Data From Materials Project: {formula:V3S4,spaceGroup:C2/m,id:mp-560908} |
| RD_966736353616_000 | computation | Reference Data From Materials Project: {formula:Mn3Cu3(TeO8)2,spaceGroup:Cm,id:mp-763570} |
| RD_966745722811_000 | computation | Reference Data From Materials Project: {formula:Sm2Tl,spaceGroup:P6_3/mmc,id:mp-319} |
| RD_966754829276_000 | computation | Reference Data From Materials Project: {formula:Lu(AlGe)2,spaceGroup:P-3m1,id:mp-7158} |
| RD_966766373980_000 | computation | Reference Data From Materials Project: {formula:V4GeS8,spaceGroup:F-43m,id:mp-8688} |
| RD_966792031512_000 | computation | Reference Data From Materials Project: {formula:CsTaI6,spaceGroup:C2/c,id:mp-606510} |
| RD_966809737189_000 | computation | Reference Data From Materials Project: {formula:ZrAsRu,spaceGroup:P-62m,id:mp-8221} |
| RD_966822152407_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P1,id:mp-767910} |
| RD_966838764211_000 | computation | Reference Data From Materials Project: {formula:YRh,spaceGroup:Pm-3m,id:mp-191} |
| RD_966849528603_000 | computation | Reference Data From Materials Project: {formula:KTa5O13,spaceGroup:Pbcm,id:mp-27169} |
| RD_966850166969_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Xe, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-611517) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_966860412019_000 | computation | Reference Data From Materials Project: {formula:MgF2,spaceGroup:Pa3,id:mp-1746} |
| RD_966870695901_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_966875892953_000 | computation | Reference Data From Materials Project: {formula:HfInCo2,spaceGroup:Fm-3m,id:mp-864715} |
| RD_966884214446_000 | computation | Reference Data From Materials Project: {formula:CuS,spaceGroup:F-43m,id:mp-760381} |
| RD_966894551852_000 | computation | Reference Data From Materials Project: {formula:Li(BiO2)3,spaceGroup:I2_13,id:mp-768971} |
| RD_966904234792_000 | computation | Reference Data From Materials Project: {formula:FeSbPt,spaceGroup:R3,id:mp-623035} |
| RD_966920559197_000 | computation | Reference Data From Materials Project: {formula:Si3N4,spaceGroup:P6_3/m,id:mp-988} |
| RD_966924773661_000 | computation | Reference Data From Materials Project: {formula:TbBRh3,spaceGroup:Pm-3m,id:mp-3869} |
| RD_966942014969_000 | computation | Reference Data From Materials Project: {formula:K2Ni2(SO4)3,spaceGroup:P2_13,id:mp-19577} |
| RD_966945159703_000 | computation | Reference Data From Materials Project: {formula:NdSb,spaceGroup:Fm-3m,id:mp-1586} |
| RD_966946920472_000 | computation | Reference Data From Materials Project: {formula:Ti3V2P6WO24,spaceGroup:R3,id:mp-779079} |
| RD_966952753634_000 | computation | Reference Data From Materials Project: {formula:Yb(SbTe2)2,spaceGroup:I-42d,id:mp-675892} |
| RD_966976623404_000 | computation | Reference Data From Materials Project: {formula:SrH2I2O,spaceGroup:Pnma,id:mp-703295} |
| RD_967007120371_000 | computation | Reference Data From Materials Project: {formula:Nd2Ti2O7,spaceGroup:Fd-3m,id:mp-555785} |
| RD_967008980221_000 | computation | Reference Data From Materials Project: {formula:SiWCl2,spaceGroup:Fm-3m,id:mp-631389} |
| RD_967024608622_000 | computation | Reference Data From Materials Project: {formula:PrInAu,spaceGroup:P-62m,id:mp-621132} |
| RD_967035214704_000 | computation | Reference Data From Materials Project: {formula:CeBeSiHO5,spaceGroup:P2_1/c,id:mp-686671} |
| RD_967054241704_000 | computation | Reference Data From Materials Project: {formula:Eu2HgGe,spaceGroup:Fm-3m,id:mp-867299} |
| RD_967060553398_000 | computation | Reference Data From Materials Project: {formula:Er(BO2)3,spaceGroup:Pmcn,id:mp-680718} |
| RD_967062885575_000 | computation | Reference Data From Materials Project: {formula:Cs2ZrCu3F12,spaceGroup:R-3m,id:mp-9202} |
| RD_967075894844_000 | computation | Reference Data From Materials Project: {formula:ScRe2Si3,spaceGroup:F2mm,id:mp-669400} |
| RD_967091850086_000 | computation | Reference Data From Materials Project: {formula:Y3Al5O12,spaceGroup:Ia-3d,id:mp-3050} |
| RD_967099403198_000 | computation | Reference Data From Materials Project: {formula:Ca4Ti3AlSi4O19F,spaceGroup:P-1,id:mp-534953} |
| RD_967103184072_000 | computation | Reference Data From Materials Project: {formula:Mg(ScS2)2,spaceGroup:Fd-3m,id:mp-14307} |
| RD_967110277948_000 | computation | Reference Data From Materials Project: {formula:SbIrS,spaceGroup:P2_13,id:mp-8630} |
| RD_967118759723_000 | computation | Reference Data From Materials Project: {formula:LiAgO2,spaceGroup:P6_3/mmc,id:mp-755585} |
| RD_967120126022_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-764625} |