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_195692003489_000 | computation | Reference Data From Materials Project: {formula:Ti3H2O7,spaceGroup:C2,id:mp-626565} |
| RD_195708604976_000 | computation | Reference Data From Materials Project: {formula:S3N3ClO2,spaceGroup:C2/c,id:mp-558667} |
| RD_195709672222_000 | computation | Reference Data From Materials Project: {formula:Ba3SrRu2O9,spaceGroup:C2/c,id:mp-6641} |
| RD_195735067381_000 | computation | Reference Data From Materials Project: {formula:TiMn3O8,spaceGroup:P6_3mc,id:mp-773245} |
| RD_195744031341_000 | computation | Reference Data From Materials Project: {formula:RbTh3F13,spaceGroup:Pcm2_1,id:mp-555463} |
| RD_195749085516_000 | computation | Reference Data From Materials Project: {formula:TaAsPb2,spaceGroup:Fm-3m,id:mp-631686} |
| RD_195752807591_000 | computation | C in AFLOW crystal prototype A_hP4_194_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_195776977561_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:P1,id:mp-764448} |
| RD_195777856871_000 | computation | Reference Data From Materials Project: {formula:Ge5P6O25,spaceGroup:R-3,id:mp-18049} |
| RD_195788403123_000 | computation | Reference Data From Materials Project: {formula:LiV2P5O16,spaceGroup:Pc,id:mp-763572} |
| RD_195793493511_000 | computation | Reference Data From Materials Project: {formula:Sc5(Re2Si3)4,spaceGroup:C2mm,id:mp-28385} |
| RD_195795665632_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_195798366802_000 | computation | Reference Data From Materials Project: {formula:TbK2RbV2O8,spaceGroup:P-3m1,id:mp-19428} |
| RD_195824591051_000 | computation | Co 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_195838831812_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-774398} |
| RD_195846787859_000 | computation | Reference Data From Materials Project: {formula:SrAsH3O5,spaceGroup:Pbca,id:mp-510709} |
| RD_195854031266_000 | computation | Reference Data From Materials Project: {formula:Hf2CuIr,spaceGroup:Fm-3m,id:mp-864939} |
| RD_195859124347_000 | computation | Reference Data From Materials Project: {formula:BaLaTiCrO6,spaceGroup:Pmmb,id:mp-39208} |
| RD_195874630351_000 | computation | Reference Data From Materials Project: {formula:Ho4Si2S3O7,spaceGroup:I4_1/amd,id:mp-6757} |
| RD_195889874095_000 | computation | Reference Data From Materials Project: {formula:GdSF,spaceGroup:P4/nmm,id:mp-3799} |
| RD_195927510073_000 | computation | Reference Data From Materials Project: {formula:Li6Nb3P8O29,spaceGroup:P1,id:mp-778109} |
| RD_195933053774_000 | computation | Reference Data From Materials Project: {formula:CsMnH24(SO10)2,spaceGroup:Pa3,id:mp-746676} |
| RD_195954765324_000 | computation | Reference Data From Materials Project: {formula:Li2ScFe(SiO3)4,spaceGroup:C2,id:mp-772338} |
| RD_195955512412_000 | computation | Reference Data From Materials Project: {formula:DyP5O14,spaceGroup:C2/c,id:mp-554583} |
| RD_195977662973_000 | computation | Reference Data From Materials Project: {formula:SrCuO2,spaceGroup:Ccmm,id:mp-5787} |
| RD_195995096024_000 | computation | Reference Data From Materials Project: {formula:CIF3,spaceGroup:Cmce,id:mp-556845} |
| RD_196005063462_000 | computation | Reference Data From Materials Project: {formula:SrV2ZnO7,spaceGroup:P2_1/c,id:mp-565671} |
| RD_196011854202_000 | computation | Reference Data From Materials Project: {formula:P6Pb3Xe11F58,spaceGroup:C2/m,id:mp-559292} |
| RD_196015445402_000 | computation | OV in AFLOW crystal prototype A2B_oP6_58_g_a (Hydrophilite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_196020315458_000 | computation | Reference Data From Materials Project: {formula:Ho4Zr3O12,spaceGroup:P-1,id:mp-676881} |
| RD_196025173877_000 | computation | Reference Data From Materials Project: {formula:Na2LiMnPCO7,spaceGroup:P1,id:mp-774267} |
| RD_196037502255_000 | computation | Reference Data From Materials Project: {formula:LiZnSb,spaceGroup:P6_3mc,id:mp-9919} |
| RD_196048945876_000 | computation | Reference Data From Materials Project: {formula:CeBr3,spaceGroup:P6_3/m,id:mp-569850} |
| RD_196053330898_000 | computation | CdTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_196073516912_000 | computation | Reference Data From Materials Project: {formula:KPH2O3,spaceGroup:P2_1/c,id:mp-707238} |
| RD_196077001313_000 | computation | Reference Data From Materials Project: {formula:LiAgF3,spaceGroup:Cmmm,id:mp-752699} |
| RD_196111728894_000 | computation | Reference Data From Materials Project: {formula:VS,spaceGroup:P6_3/mmc,id:mp-554609} |
| RD_196121800253_000 | computation | Reference Data From Materials Project: {formula:Ca2H2S2O9,spaceGroup:C2,id:mp-733656} |
| RD_196138678184_000 | computation | Reference Data From Materials Project: {formula:NbO2,spaceGroup:I4_1/a,id:mp-821} |
| RD_196144972940_000 | computation | Reference Data From Materials Project: {formula:Nd3SiCuSe7,spaceGroup:P6_3,id:mp-641534} |
| RD_196156411915_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:Cmcm,id:mp-31540} |
| RD_196176576341_000 | computation | Reference Data From Materials Project: {formula:Te2(PO4)3,spaceGroup:R-3,id:mp-766504} |
| RD_196185678661_000 | computation | Reference Data From Materials Project: {formula:Li4Cr5WO12,spaceGroup:C2/m,id:mp-772008} |
| RD_196187974678_000 | computation | Reference Data From Materials Project: {formula:Mg2SiO4,spaceGroup:P-3m1,id:mp-554396} |
| RD_196189480164_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-567505} |
| RD_196195930578_000 | computation | Reference Data From Materials Project: {formula:MnSbRh,spaceGroup:F-43m,id:mp-4846} |
| RD_196203637078_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_196207596939_000 | computation | Reference Data From Materials Project: {formula:AuSe,spaceGroup:C2/m,id:mp-2793} |
| RD_196226867313_000 | computation | Reference Data From Materials Project: {formula:TiV(PO4)2,spaceGroup:R3,id:mp-850923} |
| RD_196228081226_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-626654} |
| RD_196228971104_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-780182} |
| RD_196251665124_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_196257785100_000 | computation | Reference Data From Materials Project: {formula:Tb3Ni13B2,spaceGroup:P6/mmm,id:mp-541883} |
| RD_196289022540_000 | computation | Reference Data From Materials Project: {formula:Bi,spaceGroup:P2_1/m,id:mp-567379} |
| RD_196293641928_000 | computation | Reference Data From Materials Project: {formula:AsSXeNF10,spaceGroup:Pbca,id:mp-554788} |
| RD_196302351966_000 | computation | Reference Data From Materials Project: {formula:TcNiW,spaceGroup:F-43m,id:mp-631523} |
| RD_196303418337_000 | computation | Reference Data From Materials Project: {formula:LaNb7O19,spaceGroup:P321,id:mp-28200} |
| RD_196307828682_000 | computation | SZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_196320580367_000 | computation | Reference Data From Materials Project: {formula:Li6Y(BO3)3,spaceGroup:P2_1/c,id:mp-14704} |
| RD_196358292957_000 | computation | Reference Data From Materials Project: {formula:ZnGa3N3O,spaceGroup:P1,id:mp-554388} |
| RD_196368577425_000 | computation | Reference Data From Materials Project: {formula:Tb7(CuTe4)3,spaceGroup:P1,id:mp-676524} |
| RD_196381201027_000 | computation | Reference Data From Materials Project: {formula:LiMnSiO4,spaceGroup:Pna2_1,id:mp-762828} |
| RD_196382499249_000 | computation | Reference Data From Materials Project: {formula:Co6O5F7,spaceGroup:C2,id:mp-780001} |
| RD_196385405101_000 | computation | Reference Data From Materials Project: {formula:La8Mn7O24,spaceGroup:P-1,id:mp-698628} |
| RD_196388266606_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_635670615189_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_635670615189_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_196388783601_000 | computation | Reference Data From Materials Project: {formula:Cs2UHg2Se5,spaceGroup:P2/c,id:mp-571275} |
| RD_196389888035_000 | computation | Reference Data From Materials Project: {formula:Y3Al3NiGe2,spaceGroup:P-62m,id:mp-10209} |
| RD_196398140259_000 | computation | Reference Data From Materials Project: {formula:K2BaCo(NO2)6,spaceGroup:Fmmm,id:mp-18823} |
| RD_196407306574_000 | computation | Reference Data From Materials Project: {formula:GdSi2,spaceGroup:P6/mmm,id:mp-20125} |
| RD_196411503185_000 | computation | Reference Data From Materials Project: {formula:RbMnCl3,spaceGroup:P6_3/mmc,id:mp-569309} |
| RD_196414843630_000 | computation | Reference Data From Materials Project: {formula:Ti3FeS6,spaceGroup:P-31c,id:mp-16335} |
| RD_196419227179_000 | computation | Reference Data From Materials Project: {formula:Li(TiS2)3,spaceGroup:P-3m1,id:mp-19755} |
| RD_196426762279_000 | computation | Reference Data From Materials Project: {formula:K2Mn3P4(HO3)4,spaceGroup:R-3m,id:mp-863971} |
| RD_196437533954_000 | computation | Reference Data From Materials Project: {formula:Re2W3C,spaceGroup:P4_132,id:mp-16877} |
| RD_196465544595_000 | computation | Reference Data From Materials Project: {formula:CuSe2Cl,spaceGroup:P2_1/c,id:mp-31038} |
| RD_196502616804_000 | computation | Reference Data From Materials Project: {formula:Li9Cr4(BO3)8,spaceGroup:P1,id:mp-765270} |
| RD_196502625942_000 | computation | Reference Data From Materials Project: {formula:Ni3(BiSe)2,spaceGroup:C2/m,id:mp-30973} |
| RD_196504366935_000 | computation | Reference Data From Materials Project: {formula:LiAlAg2,spaceGroup:Fm-3m,id:mp-11947} |
| RD_196510968161_000 | computation | Reference Data From Materials Project: {formula:K3WC4N4OF,spaceGroup:P-1,id:mp-651173} |
| RD_196536527173_000 | computation | Reference Data From Materials Project: {formula:Nb3H12C4NCl9,spaceGroup:P-3m1,id:mp-569921} |
| RD_196549788834_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Im-3m,id:mp-600033} |
| RD_196550099971_000 | computation | Reference Data From Materials Project: {formula:BeCo2Ge,spaceGroup:Fm-3m,id:mp-862706} |
| RD_196578707879_000 | computation | Reference Data From Materials Project: {formula:PrI3,spaceGroup:P6_3/mmc,id:mp-862800} |
| RD_196594535484_000 | computation | Reference Data From Materials Project: {formula:Sr2Zn(HO)6,spaceGroup:P2_1/c,id:mp-723483} |
| RD_196604064837_000 | computation | Reference Data From Materials Project: {formula:ThSnAu2,spaceGroup:Fm-3m,id:mp-866174} |
| RD_196604965030_000 | computation | Reference Data From Materials Project: {formula:AlFe3C,spaceGroup:Pm-3m,id:mp-22793} |
| RD_196630375449_000 | computation | Reference Data From Materials Project: {formula:Ca10P6ClO24F,spaceGroup:P3,id:mp-686571} |
| RD_196655706813_000 | computation | Reference Data From Materials Project: {formula:Li2Ti(BO3)2,spaceGroup:P-1,id:mp-755783} |
| RD_196657782054_000 | computation | Reference Data From Materials Project: {formula:Y(Sn3Ru2)2,spaceGroup:I-42m,id:mp-639910} |
| RD_196667261138_000 | computation | Reference Data From Materials Project: {formula:Cs2KNiF6,spaceGroup:Fm-3m,id:mp-557958} |
| RD_196690158424_000 | computation | Reference Data From Materials Project: {formula:Li4V5(P3O11)2,spaceGroup:P2_1/c,id:mp-763355} |
| RD_196701742186_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Co2Sb3O16,spaceGroup:Cm,id:mp-776141} |
| RD_196728392136_000 | computation | Reference Data From Materials Project: {formula:Ba14Na14LiN6,spaceGroup:Fm-3m,id:mp-645662} |
| RD_196733269092_000 | computation | Reference Data From Materials Project: {formula:NbBW,spaceGroup:F-43m,id:mp-631531} |
| RD_196740947944_000 | computation | Reference Data From Materials Project: {formula:Cr2N,spaceGroup:P-31m,id:mp-8780} |
| RD_196807244970_000 | computation | CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_196855874704_000 | computation | Reference Data From Materials Project: {formula:Y3Al,spaceGroup:Pm-3m,id:mp-30338} |
| RD_196855893726_000 | computation | Reference Data From Materials Project: {formula:Li8CrFe7(PO4)12,spaceGroup:P1,id:mp-849438} |
| RD_196856405452_000 | computation | Reference Data From Materials Project: {formula:PCl3,spaceGroup:Pbnm,id:mp-23230} |
| RD_196873327080_000 | computation | Reference Data From Materials Project: {formula:SrYSi4N7,spaceGroup:P6_3mc,id:mp-6606} |
| RD_196874815016_000 | computation | Reference Data From Materials Project: {formula:NaPrHg2,spaceGroup:Fm-3m,id:mp-865119} |
| RD_196882028497_000 | computation | Reference Data From Materials Project: {formula:BaZn2(AsO4)2,spaceGroup:P2_1/c,id:mp-15739} |
| RD_196883896487_000 | computation | Reference Data From Materials Project: {formula:MgCuSb,spaceGroup:F-43m,id:mp-3522} |
| RD_196884351863_000 | computation | Reference Data From Materials Project: {formula:C3O2,spaceGroup:Pbnm,id:mp-561848} |
| RD_196894355834_000 | computation | Reference Data From Materials Project: {formula:Ni3(BiS)2,spaceGroup:I2_13,id:mp-642190} |
| RD_196897998293_000 | computation | Ge in AFLOW crystal prototype A_tP12_96_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_197012010096_000 | computation | Reference Data From Materials Project: {formula:Cu3P,spaceGroup:P-3c1,id:mp-14012} |
| RD_197036396569_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570472} |
| RD_197052014530_000 | computation | Reference Data From Materials Project: {formula:Li7TaN4,spaceGroup:Pa3,id:mp-14753} |
| RD_197056449377_000 | computation | Reference Data From Materials Project: {formula:Ca3SnS5,spaceGroup:I4/mcm,id:mp-866830} |
| RD_197108686687_000 | computation | Reference Data From Materials Project: {formula:BaLuCo4O7,spaceGroup:P6_3mc,id:mp-19624} |
| RD_197115837061_000 | computation | Reference Data From Materials Project: {formula:Ca9LaTi10O30,spaceGroup:P1,id:mp-686651} |
| RD_197117342845_000 | computation | Reference Data From Materials Project: {formula:ZrCr2,spaceGroup:P6_3/mmc,id:mp-1919} |
| RD_197121336503_000 | computation | Reference Data From Materials Project: {formula:RbHo2Cu3S5,spaceGroup:Cmcm,id:mp-17929} |
| RD_197128347058_000 | computation | OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_197153949133_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:P1,id:mp-770984} |
| RD_197167816666_000 | computation | Reference Data From Materials Project: {formula:GeTe,spaceGroup:Fm-3m,id:mp-2612} |
| RD_197178685109_000 | computation | Reference Data From Materials Project: {formula:K2Ag4Pt3(NO2)12,spaceGroup:P2_1/c,id:mp-557863} |
| RD_197202693856_000 | computation | Reference Data From Materials Project: {formula:Hf2IrRh,spaceGroup:Fm-3m,id:mp-865178} |
| RD_197215461125_000 | computation | Reference Data From Materials Project: {formula:Ho2Zn17,spaceGroup:R-3m,id:mp-30713} |
| RD_197229723354_000 | computation | Reference Data From Materials Project: {formula:FeSiO3,spaceGroup:C2/c,id:mp-510602} |
| RD_197232486232_000 | computation | Reference Data From Materials Project: {formula:Sr5Ti5O13,spaceGroup:P-1,id:mp-675134} |
| RD_197234734178_000 | computation | Reference Data From Materials Project: {formula:LiFe2F5,spaceGroup:P-1,id:mp-778287} |
| RD_197246942150_000 | computation | Reference Data From Materials Project: {formula:Fe5Co3O16,spaceGroup:Cm,id:mp-771671} |
| RD_197255800076_000 | computation | Reference Data From Materials Project: {formula:Zr6NCl15,spaceGroup:Ia-3d,id:mp-531184} |
| RD_197304940004_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-756029} |
| RD_197320871439_000 | computation | Reference Data From Materials Project: {formula:TmIO,spaceGroup:P4/nmm,id:mp-27439} |
| RD_197326309126_000 | computation | Reference Data From Materials Project: {formula:LaBi3,spaceGroup:Pm-3m,id:mp-867248} |
| RD_197368427450_000 | computation | Reference Data From Materials Project: {formula:MnCuSb,spaceGroup:F-43m,id:mp-5866} |
| RD_197371636251_000 | computation | Reference Data From Materials Project: {formula:Li6V5SbO12,spaceGroup:C2/m,id:mp-765677} |
| RD_197385812269_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 7 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_7atom_Si__TE_608039059493_000 and ClusterEnergyAndForces_7atom_Si__TE_608039059493_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_197413269745_000 | computation | Reference Data From Materials Project: {formula:SmH8S3N3O10,spaceGroup:P-1,id:mp-782002} |
| RD_197417282086_000 | computation | Reference Data From Materials Project: {formula:ScB2,spaceGroup:P6/mmm,id:mp-2252} |
| RD_197418502242_000 | computation | Reference Data From Materials Project: {formula:RbClO4,spaceGroup:F-43m,id:mp-550759} |
| RD_197489455282_000 | computation | Reference Data From Materials Project: {formula:ScHO2,spaceGroup:P6_3/mmc,id:mp-755318} |
| RD_197494873876_000 | computation | Reference Data From Materials Project: {formula:TlBr,spaceGroup:Fm-3m,id:mp-568560} |
| RD_197499486826_000 | computation | Reference Data From Materials Project: {formula:CsC10,spaceGroup:Im3,id:mp-1721} |
| RD_197512445626_000 | computation | AlMn 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_197516601665_000 | computation | Reference Data From Materials Project: {formula:PrDyMg2,spaceGroup:Fm-3m,id:mp-862757} |
| RD_197517449802_000 | computation | Reference Data From Materials Project: {formula:Mn3(O2F)2,spaceGroup:P-1,id:mp-781677} |
| RD_197525160031_000 | computation | Reference Data From Materials Project: {formula:Li3Cr3FeO8,spaceGroup:C2/m,id:mp-780020} |
| RD_197549544794_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_197554258426_000 | computation | Reference Data From Materials Project: {formula:Ba5Ho8Zn4O21,spaceGroup:I4/m,id:mp-6795} |
| RD_197559154752_000 | computation | Reference Data From Materials Project: {formula:Ce4C4Br3,spaceGroup:P-1,id:mp-569330} |
| RD_197570357354_000 | computation | Reference Data From Materials Project: {formula:YbPt2,spaceGroup:Fd-3m,id:mp-410} |
| RD_197577512939_000 | computation | Reference Data From Materials Project: {formula:Ba2Dy(CuO2)4,spaceGroup:Cmmm,id:mp-6691} |
| RD_197580733301_000 | computation | Reference Data From Materials Project: {formula:KBaP,spaceGroup:F-43m,id:mp-961648} |
| RD_197598785110_000 | computation | Reference Data From Materials Project: {formula:CeZn5,spaceGroup:P6/mmm,id:mp-394} |
| RD_197608906670_000 | computation | Reference Data From Materials Project: {formula:Sr2La14Mg4(Ga4O15)3,spaceGroup:P1,id:mp-686367} |
| RD_197648743094_000 | computation | Reference Data From Materials Project: {formula:HBr,spaceGroup:Fm-3m,id:mp-23903} |
| RD_197673171919_000 | computation | Reference Data From Materials Project: {formula:FeAgO2,spaceGroup:P6_3/mmc,id:mp-18966} |
| RD_197684507050_000 | computation | Reference Data From Materials Project: {formula:CsZnPO4,spaceGroup:P2_1/c,id:mp-557693} |
| RD_197730609165_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_197735829176_000 | computation | Reference Data From Materials Project: {formula:ScAgO2,spaceGroup:P6_3/mmc,id:mp-11022} |
| RD_197787542293_000 | computation | Reference Data From Materials Project: {formula:B9H11N4,spaceGroup:P2_1/c,id:mp-28668} |
| RD_197793737075_000 | computation | Reference Data From Materials Project: {formula:BaH2,spaceGroup:Pmnb,id:mp-23715} |
| RD_197793946604_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5Co3O16,spaceGroup:Cm,id:mp-771231} |
| RD_197803808824_000 | computation | Reference Data From Materials Project: {formula:BeH8(NF2)2,spaceGroup:Pnma,id:mp-720982} |
| RD_197821274659_000 | computation | Reference Data From Materials Project: {formula:Sn(SeO3)2,spaceGroup:Pa3,id:mp-556672} |
| RD_197821435854_000 | computation | Reference Data From Materials Project: {formula:Li10Mn3Cr3(NiO8)2,spaceGroup:P1,id:mp-774408} |
| RD_197821636344_000 | computation | Reference Data From Materials Project: {formula:Li8Fe7Ni(PO4)12,spaceGroup:P1,id:mp-781113} |
| RD_197854757122_000 | computation | Reference Data From Materials Project: {formula:Eu3TaO6,spaceGroup:Fm-3m,id:mp-21406} |
| RD_197871874907_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-770298} |
| RD_197877138143_000 | computation | Reference Data From Materials Project: {formula:VH8C2N2O6F,spaceGroup:P2_1/c,id:mp-745044} |
| RD_197880724889_000 | computation | Reference Data From Materials Project: {formula:Li2Cu4S3,spaceGroup:Pnma,id:mp-766447} |
| RD_197882807644_000 | computation | Reference Data From Materials Project: {formula:Li4V3(FeO5)2,spaceGroup:P1,id:mp-763759} |
| RD_197887399039_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_197903798202_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:Cm2m,id:mp-778819} |
| RD_197914373688_000 | computation | Reference Data From Materials Project: {formula:HfW2,spaceGroup:Fd-3m,id:mp-1400} |
| RD_197914543104_000 | computation | Reference Data From Materials Project: {formula:Li3Ti3Fe(PO4)6,spaceGroup:P1,id:mp-743603} |
| RD_197934512243_000 | computation | Reference Data From Materials Project: {formula:Ho3SiCuS7,spaceGroup:P6_3,id:mp-17486} |
| RD_197935584482_000 | computation | Reference Data From Materials Project: {formula:MgP2(H8O5)2,spaceGroup:I4_1/acd,id:mp-24195} |
| RD_197963674597_000 | computation | Reference Data From Materials Project: {formula:NaB2H5O6,spaceGroup:R32,id:mp-706629} |
| RD_197985889594_000 | computation | Reference Data From Materials Project: {formula:Li2PdAu,spaceGroup:Fm-3m,id:mp-866176} |
| RD_197996752947_000 | computation | Reference Data From Materials Project: {formula:NaMnTe2,spaceGroup:P3m1,id:mp-12682} |
| RD_198003838165_000 | computation | C in AFLOW crystal prototype A_cI16_206_c (BC8). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_198011697863_000 | computation | Reference Data From Materials Project: {formula:NbVO5,spaceGroup:Pnma,id:mp-769890} |
| RD_198046843833_000 | computation | Reference Data From Materials Project: {formula:SbCl4F,spaceGroup:I-4,id:mp-23412} |
| RD_198051539031_000 | computation | Reference Data From Materials Project: {formula:CrNiAs,spaceGroup:P-62m,id:mp-4989} |
| RD_198068609717_000 | computation | Reference Data From Materials Project: {formula:Eu2NiO4,spaceGroup:I4/mmm,id:mp-770352} |
| RD_198072511676_000 | computation | Reference Data From Materials Project: {formula:CrAgSe2,spaceGroup:R3m,id:mp-3532} |
| RD_198075340280_000 | computation | Reference Data From Materials Project: {formula:Rb2Te(H6O5)2,spaceGroup:P-1,id:mp-558396} |
| RD_198101701068_000 | computation | Reference Data From Materials Project: {formula:Ge2Pt,spaceGroup:Pmnn,id:mp-1543} |
| RD_198129860142_000 | computation | Reference Data From Materials Project: {formula:GeTe,spaceGroup:Fm-3m,id:mp-2612} |
| RD_198173355253_000 | computation | Reference Data From Materials Project: {formula:Hg3(SBr)2,spaceGroup:C2/m,id:mp-559832} |
| RD_198198904380_000 | computation | Reference Data From Materials Project: {formula:Li2FeSi3O8,spaceGroup:P1,id:mp-772382} |
| RD_198208543726_000 | computation | Reference Data From Materials Project: {formula:Li3NbV3O8,spaceGroup:C2/m,id:mp-769967} |
| RD_198216611817_000 | computation | Reference Data From Materials Project: {formula:CdTe,spaceGroup:Fm-3m,id:mp-2388} |
| RD_198228205798_000 | computation | Reference Data From Materials Project: {formula:Hf3N2O3,spaceGroup:Cmc2_1,id:mp-760360} |
| RD_198235867474_000 | computation | Reference Data From Materials Project: {formula:ZnSnO3,spaceGroup:R-3,id:mp-14628} |
| RD_198281180114_000 | computation | Reference Data From Materials Project: {formula:EuNa(PO3)4,spaceGroup:P2_1/c,id:mp-642234} |
| RD_198300511522_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_198304054663_000 | computation | Reference Data From Materials Project: {formula:Li5V5O12,spaceGroup:P1,id:mp-762281} |
| RD_198325575500_000 | computation | Reference Data From Materials Project: {formula:Li3FeB4O9,spaceGroup:P2_1/m,id:mp-761291} |
| RD_198338409605_000 | computation | Reference Data From Materials Project: {formula:CsKPt6(S3O14)2,spaceGroup:R-3,id:mp-645189} |
| RD_198342589868_000 | computation | Reference Data From Materials Project: {formula:NbVO4,spaceGroup:I4_1/a,id:mp-769777} |
| RD_198361815875_000 | computation | Reference Data From Materials Project: {formula:NaYF4,spaceGroup:P-6,id:mp-37267} |
| RD_198388678051_000 | computation | Reference Data From Materials Project: {formula:KNpAgS3,spaceGroup:Cmcm,id:mp-865937} |
| RD_198389064637_000 | computation | Reference Data From Materials Project: {formula:MoP2O7,spaceGroup:Pa3,id:mp-541672} |
| RD_198427253154_000 | computation | Reference Data From Materials Project: {formula:BaCu13,spaceGroup:Fm-3c,id:mp-642} |
| RD_198451613530_000 | computation | Reference Data From Materials Project: {formula:Cu3OF5,spaceGroup:P2_1,id:mp-755255} |
| RD_198456770377_000 | computation | Reference Data From Materials Project: {formula:NaAg2,spaceGroup:Fd-3m,id:mp-30352} |
| RD_198460201697_000 | computation | Reference Data From Materials Project: {formula:Ba3BPO7,spaceGroup:P6_3mc,id:mp-554479} |
| RD_198464323836_000 | computation | AlTi in AFLOW crystal prototype A2B_tI24_141_2e_e (Ga2Hf). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_198468654461_000 | computation | Reference Data From Materials Project: {formula:Pu3Pd5,spaceGroup:Cmcm,id:mp-582399} |
| RD_198475045946_000 | computation | Reference Data From Materials Project: {formula:Na4Cu(MoO4)3,spaceGroup:P-1,id:mp-565983} |
| RD_198486628192_000 | computation | Reference Data From Materials Project: {formula:Tb5Si3,spaceGroup:P6_3/mcm,id:mp-206} |
| RD_198488209072_000 | computation | Reference Data From Materials Project: {formula:Tb3Fe5O12,spaceGroup:Ia-3d,id:mp-19710} |
| RD_198500796122_000 | computation | Reference Data From Materials Project: {formula:KCaNb2O6F,spaceGroup:Imma,id:mp-682067} |
| RD_198521490460_000 | computation | Reference Data From Materials Project: {formula:Cs4HfO4,spaceGroup:P2_1/c,id:mp-771139} |
| RD_198529285111_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6_222,id:mp-559273} |
| RD_198535582801_000 | computation | Reference Data From Materials Project: {formula:La2Cd17,spaceGroup:P6_3/mmc,id:mp-30489} |
| RD_198536896363_000 | computation | Reference Data From Materials Project: {formula:Li12VCo3P4(CO7)4,spaceGroup:Pm,id:mp-767844} |
| RD_198542089668_000 | computation | Reference Data From Materials Project: {formula:B2Pd5,spaceGroup:C2/c,id:mp-2617} |
| RD_198562138251_000 | computation | Reference Data From Materials Project: {formula:LuSb,spaceGroup:Fm-3m,id:mp-516} |
| RD_198578776716_000 | computation | Reference Data From Materials Project: {formula:Cu3SbS4,spaceGroup:P2_1nm,id:mp-22171} |
| RD_198594552699_000 | computation | Reference Data From Materials Project: {formula:Ce10US16,spaceGroup:P-4,id:mp-676880} |
| RD_198596456009_000 | computation | Reference Data From Materials Project: {formula:Cu4H7SO11,spaceGroup:Pc,id:mp-698171} |
| RD_198600065174_000 | computation | Reference Data From Materials Project: {formula:YHg3,spaceGroup:P6_3/mmc,id:mp-30726} |
| RD_198608478765_000 | computation | Reference Data From Materials Project: {formula:Li2V4Si4O13,spaceGroup:P-1,id:mp-767720} |
| RD_198637060784_000 | computation | Reference Data From Materials Project: {formula:PrTiGe,spaceGroup:P4/nmm,id:mp-21463} |
| RD_198642685590_000 | computation | Reference Data From Materials Project: {formula:Ti20(Sb3Se)3,spaceGroup:Pnm2_1,id:mp-530251} |
| RD_198661259362_000 | computation | Reference Data From Materials Project: {formula:Cr3SiNi2,spaceGroup:Fd-3m,id:mp-505629} |
| RD_198671883739_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3SnO8,spaceGroup:Ccm2_1,id:mp-772578} |
| RD_198680793538_000 | computation | Reference Data From Materials Project: {formula:K3Na(SeO4)2,spaceGroup:C2/c,id:mp-17839} |
| RD_198683153890_000 | computation | Reference Data From Materials Project: {formula:FeCO3,spaceGroup:R-3c,id:mp-18969} |
| RD_198688629823_000 | computation | Reference Data From Materials Project: {formula:LaIn,spaceGroup:Pm-3m,id:mp-20582} |
| RD_198701205608_000 | computation | Reference Data From Materials Project: {formula:CuP4O11,spaceGroup:P-1,id:mp-505436} |
| RD_198704222212_000 | computation | Reference Data From Materials Project: {formula:Li4V3Fe3(TeO8)2,spaceGroup:P1,id:mp-767773} |
| RD_198720149517_000 | computation | Reference Data From Materials Project: {formula:Ba2NdCu3O7,spaceGroup:Pmmm,id:mp-22719} |
| RD_198727745268_000 | computation | Reference Data From Materials Project: {formula:Pm2IrPt,spaceGroup:Fm-3m,id:mp-863721} |
| RD_198736940172_000 | computation | Reference Data From Materials Project: {formula:Np2H12SO14,spaceGroup:P2_1/c,id:mp-560243} |
| RD_198752225804_000 | computation | Reference Data From Materials Project: {formula:YbCsSe2,spaceGroup:P6_3/mmc,id:mp-12325} |
| RD_198756875917_000 | computation | Reference Data From Materials Project: {formula:CaH2CO4,spaceGroup:P3_1,id:mp-560832} |
| RD_198780153471_000 | computation | Reference Data From Materials Project: {formula:Na2PH5O6,spaceGroup:Pbca,id:mp-720853} |
| RD_198800401013_000 | computation | Reference Data From Materials Project: {formula:Li2V3WO8,spaceGroup:P4_332,id:mp-774304} |
| RD_198816910146_000 | computation | Reference Data From Materials Project: {formula:Sr2La2Mg(RuO4)3,spaceGroup:P2_1/c,id:mp-703283} |
| RD_198825388855_000 | computation | Reference Data From Materials Project: {formula:Li2CrP2O7,spaceGroup:P2_1/c,id:mp-31735} |
| RD_198833310778_000 | computation | Reference Data From Materials Project: {formula:ErSbPt,spaceGroup:F-43m,id:mp-16329} |
| RD_198856076037_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I4/mmm,id:mp-555211} |
| RD_198858905144_000 | computation | Reference Data From Materials Project: {formula:TmLuMg2,spaceGroup:Fm-3m,id:mp-865210} |
| RD_198871864040_000 | computation | Reference Data From Materials Project: {formula:Bi2Ir2O7,spaceGroup:Fd-3m,id:mp-558392} |
| RD_198894970475_000 | computation | Reference Data From Materials Project: {formula:KEr(WO4)2,spaceGroup:C2/c,id:mp-566132} |
| RD_198910395482_000 | computation | Reference Data From Materials Project: {formula:LiTiMnF6,spaceGroup:P321,id:mp-556715} |
| RD_198910551927_000 | computation | Reference Data From Materials Project: {formula:SrTiGeO5,spaceGroup:P2_1/c,id:mp-559957} |
| RD_198914336422_000 | computation | Reference Data From Materials Project: {formula:Na(Bi3O5)4,spaceGroup:I23,id:mp-780705} |
| RD_198947948878_000 | computation | Reference Data From Materials Project: {formula:LaPt5,spaceGroup:P6/mmm,id:mp-1832} |
| RD_198953596721_000 | computation | Reference Data From Materials Project: {formula:Ag(W3Br7)2,spaceGroup:Pn3,id:mp-29717} |
| RD_198974973451_000 | computation | Reference Data From Materials Project: {formula:Mg2FeO4,spaceGroup:Fd-3m,id:mp-771287} |
| RD_198980962180_000 | computation | Reference Data From Materials Project: {formula:ErB2Ru3,spaceGroup:P6/mmm,id:mp-3093} |
| RD_198981830461_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:R3m,id:mp-550474} |
| RD_198985993314_000 | computation | Reference Data From Materials Project: {formula:Gd2CCl,spaceGroup:R-3m,id:mp-28638} |
| RD_199013334605_000 | computation | Reference Data From Materials Project: {formula:Ca3BiN,spaceGroup:Pm-3m,id:mp-31149} |
| RD_199018851077_000 | computation | Reference Data From Materials Project: {formula:La5TlS8,spaceGroup:I-4,id:mp-35714} |
| RD_199040274919_000 | computation | Reference Data From Materials Project: {formula:AlSBr3N,spaceGroup:P2_1/c,id:mp-558847} |
| RD_199057264226_000 | computation | Reference Data From Materials Project: {formula:Li12CrGa11O24,spaceGroup:P1,id:mp-770660} |
| RD_199071302377_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_199078007773_000 | computation | Reference Data From Materials Project: {formula:Na3Co(NO2)6,spaceGroup:R-3m,id:mp-24869} |
| RD_199078327756_000 | computation | Reference Data From Materials Project: {formula:CaSiCuH2O5,spaceGroup:P2_1/c,id:mp-703515} |
| RD_199079555180_000 | computation | Reference Data From Materials Project: {formula:Li2DyPCO7,spaceGroup:P2_1/m,id:mp-767279} |
| RD_199089737277_000 | computation | Reference Data From Materials Project: {formula:Sm(SiOs)2,spaceGroup:I4/mmm,id:mp-567408} |
| RD_199095107073_000 | computation | Reference Data From Materials Project: {formula:BaSO4,spaceGroup:Pmcn,id:mp-3164} |
| RD_199105551471_000 | computation | Reference Data From Materials Project: {formula:H5(NO)3,spaceGroup:P2_1/c,id:mp-555516} |
| RD_199110058513_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:Pc,id:mp-765780} |
| RD_199116404812_000 | computation | Reference Data From Materials Project: {formula:Ti13Si31Ni40,spaceGroup:P6/mmm,id:mp-867049} |
| RD_199124939729_000 | computation | Reference Data From Materials Project: {formula:VO2,spaceGroup:P1,id:mp-715553} |
| RD_199130018510_000 | computation | Reference Data From Materials Project: {formula:RbYP2O7,spaceGroup:P2_1/c,id:mp-17897} |
| RD_199130498052_000 | computation | Reference Data From Materials Project: {formula:Rb5FeO4,spaceGroup:Pmmn,id:mp-770011} |
| RD_199168398852_000 | computation | Reference Data From Materials Project: {formula:Bi2Pb2S5,spaceGroup:Pmcn,id:mp-680181} |
| RD_199187661542_000 | computation | C 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_199197210315_000 | computation | Reference Data From Materials Project: {formula:CrSi,spaceGroup:P2_13,id:mp-7576} |
| RD_199199839945_000 | computation | Reference Data From Materials Project: {formula:Sm5Se9,spaceGroup:P-1,id:mp-684959} |
| RD_199202090419_000 | computation | Reference Data From Materials Project: {formula:ScN,spaceGroup:Fm-3m,id:mp-2857} |
| RD_199206116990_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P2_1,id:mp-761753} |
| RD_199219545829_000 | computation | Reference Data From Materials Project: {formula:Cs2TiV3(PO6)3,spaceGroup:P6cc,id:mp-705308} |
| RD_199219635987_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:Cm,id:mp-32591} |
| RD_199239485936_000 | computation | Reference Data From Materials Project: {formula:Li2AgSb,spaceGroup:F-43m,id:mp-16238} |
| RD_199257742687_000 | computation | Reference Data From Materials Project: {formula:VOF3,spaceGroup:P2_1,id:mp-781081} |
| RD_199267331403_000 | computation | Reference Data From Materials Project: {formula:Y2Co3Si5,spaceGroup:Imcb,id:mp-20618} |
| RD_199276908641_000 | computation | Reference Data From Materials Project: {formula:V6O11F,spaceGroup:C2mm,id:mp-763909} |
| RD_199286824091_000 | computation | Reference Data From Materials Project: {formula:Gd,spaceGroup:Fm-3m,id:mp-614502} |
| RD_199308469953_000 | computation | Reference Data From Materials Project: {formula:Y2HgO4,spaceGroup:Fd-3m,id:mp-755634} |
| RD_199308662957_000 | computation | Reference Data From Materials Project: {formula:Nd3CuSnS7,spaceGroup:P6_3,id:mp-560300} |
| RD_199317361537_000 | computation | Reference Data From Materials Project: {formula:K2ZnO2,spaceGroup:Imcb,id:mp-8187} |
| RD_199326473083_000 | computation | Reference Data From Materials Project: {formula:Na5Ti3O8,spaceGroup:R-3m,id:mp-759473} |
| RD_199358781598_000 | computation | Reference Data From Materials Project: {formula:Nd(Al4Co)2,spaceGroup:Pmcb,id:mp-569832} |
| RD_199378936688_000 | computation | Reference Data From Materials Project: {formula:H5C2NO,spaceGroup:R3c,id:mp-697242} |
| RD_199412996114_000 | computation | Reference Data From Materials Project: {formula:Hg2MoO4,spaceGroup:P2_1/c,id:mp-505677} |
| RD_199414326015_000 | computation | Reference Data From Materials Project: {formula:Ba(PdS2)2,spaceGroup:P2_1/m,id:mp-28967} |
| RD_199423196629_000 | computation | Reference Data From Materials Project: {formula:KBaYSi2O7,spaceGroup:P2_1/c,id:mp-559670} |
| RD_199423214470_000 | computation | Reference Data From Materials Project: {formula:Fe,spaceGroup:Fm-3m,id:mp-150} |
| RD_199435686093_000 | computation | Reference Data From Materials Project: {formula:AgI,spaceGroup:Pm-3m,id:mp-22915} |
| RD_199444669310_000 | computation | Reference Data From Materials Project: {formula:LuBr3,spaceGroup:P6_3/mmc,id:mp-866214} |
| RD_199453861294_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3V3(CuO8)2,spaceGroup:P1,id:mp-777012} |
| RD_199454425241_000 | computation | Reference Data From Materials Project: {formula:Li2NbFe3O8,spaceGroup:P6_3mc,id:mp-775011} |
| RD_199457986575_000 | computation | Reference Data From Materials Project: {formula:CuO2,spaceGroup:R-3m,id:mp-703914} |
| RD_199461808328_000 | computation | Reference Data From Materials Project: {formula:Pr2CdCu2,spaceGroup:C2/m,id:mp-861595} |
| RD_199468956368_000 | computation | Reference Data From Materials Project: {formula:Li3VOF5,spaceGroup:Imm2,id:mp-764697} |
| RD_199470032499_000 | computation | Reference Data From Materials Project: {formula:K3Ga13,spaceGroup:Cmcm,id:mp-680682} |
| RD_199480878634_000 | computation | Reference Data From Materials Project: {formula:Li2V12O29,spaceGroup:C2/m,id:mp-774176} |
| RD_199493595931_000 | computation | Reference Data From Materials Project: {formula:Sm2Th3O9,spaceGroup:I-4m2,id:mp-675813} |
| RD_199499201553_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764612} |
| RD_199506870081_000 | computation | AlO in AFLOW crystal prototype A2B3_mC10_12_i_ai. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_199538434441_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:Cmm2,id:mp-655656} |
| RD_199544380697_000 | computation | Reference Data From Materials Project: {formula:Cr(Bi7O12)2,spaceGroup:C2,id:mp-763823} |
| RD_199555463152_000 | computation | Reference Data From Materials Project: {formula:Dy(SiNi5)2,spaceGroup:P4/nmm,id:mp-542389} |
| RD_199581921428_000 | computation | HgTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_199593649304_000 | computation | Reference Data From Materials Project: {formula:EuDyCuS3,spaceGroup:Pmnb,id:mp-542765} |
| RD_199612766890_000 | computation | OSi in AFLOW crystal prototype A2B_mP54_13_ae8g_f4g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_199646949033_000 | computation | Reference Data From Materials Project: {formula:LiFeBO3,spaceGroup:P2_1/c,id:mp-779311} |
| RD_199674646446_000 | computation | Reference Data From Materials Project: {formula:Ba5Cu4ClF17,spaceGroup:P-62m,id:mp-559141} |
| RD_199675503688_000 | computation | Reference Data From Materials Project: {formula:CoRe3,spaceGroup:P6_3/mmc,id:mp-865960} |
| RD_199684205240_000 | computation | Reference Data From Materials Project: {formula:Nd(BO2)3,spaceGroup:C2/c,id:mp-3615} |
| RD_199687701541_000 | computation | Reference Data From Materials Project: {formula:GdIn2Rh,spaceGroup:Cmcm,id:mp-20444} |
| RD_199705023702_000 | computation | Reference Data From Materials Project: {formula:Mo3Pt2N,spaceGroup:P4_132,id:mp-570666} |
| RD_199706557221_000 | computation | Reference Data From Materials Project: {formula:SrVO3,spaceGroup:Pm-3m,id:mp-18717} |
| RD_199707177466_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2Cu5O12,spaceGroup:C2,id:mp-764735} |
| RD_199718831380_000 | computation | Reference Data From Materials Project: {formula:Rb3TaO8,spaceGroup:I-42m,id:mp-5461} |
| RD_199724099597_000 | computation | Reference Data From Materials Project: {formula:LiIO3,spaceGroup:P6_3,id:mp-22955} |
| RD_199741433062_000 | computation | Reference Data From Materials Project: {formula:Li3Ti(CoO3)2,spaceGroup:C2/m,id:mp-771220} |
| RD_199748097517_000 | computation | Reference Data From Materials Project: {formula:Cr5O12,spaceGroup:Pnab,id:mp-19575} |
| RD_199776065310_000 | computation | Reference Data From Materials Project: {formula:K2MoO4,spaceGroup:C2/m,id:mp-18914} |
| RD_199783938248_000 | computation | Reference Data From Materials Project: {formula:Ba2ErCu3O7,spaceGroup:Pmmm,id:mp-622110} |
| RD_199785074425_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2Si2O7,spaceGroup:P-3,id:mp-762810} |
| RD_199806910066_000 | computation | Reference Data From Materials Project: {formula:Li2NiO2F,spaceGroup:C2,id:mp-765501} |
| RD_199830530523_000 | computation | Reference Data From Materials Project: {formula:ThB2C,spaceGroup:R-3m,id:mp-2997} |
| RD_199836970794_000 | computation | Reference Data From Materials Project: {formula:NdGeBO5,spaceGroup:P2_1/c,id:mp-540996} |
| RD_199861439230_000 | computation | Reference Data From Materials Project: {formula:Fe10O11F9,spaceGroup:P1,id:mp-777510} |
| RD_199870586957_000 | computation | Reference Data From Materials Project: {formula:Bi12BO20,spaceGroup:I23,id:mp-769060} |
| RD_199892505328_000 | computation | Reference Data From Materials Project: {formula:Na3InCl6,spaceGroup:P-31c,id:mp-23503} |
| RD_199917980787_000 | computation | InP in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_199941676078_000 | computation | Reference Data From Materials Project: {formula:Ti2TcIr,spaceGroup:Fm-3m,id:mp-865840} |
| RD_199943578823_000 | computation | Reference Data From Materials Project: {formula:Sb5PO10,spaceGroup:P2_12_12_1,id:mp-29922} |
| RD_199956299379_000 | computation | Reference Data From Materials Project: {formula:VSbO4,spaceGroup:I4_1md,id:mp-541567} |
| RD_199956817268_000 | computation | Reference Data From Materials Project: {formula:Sm2SeO2,spaceGroup:P-3m1,id:mp-13972} |
| RD_199963403787_000 | computation | Reference Data From Materials Project: {formula:Li2CrO3,spaceGroup:C2/m,id:mp-769772} |
| RD_199963457512_000 | computation | Reference Data From Materials Project: {formula:SrTiH4(OF3)2,spaceGroup:P2_1/c,id:mp-849433} |
| RD_199978380572_000 | computation | CrO 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_199988705371_000 | computation | Reference Data From Materials Project: {formula:BaIn2Ir,spaceGroup:Cmcm,id:mp-22780} |
| RD_199998099318_000 | computation | Reference Data From Materials Project: {formula:La6Mn5O18,spaceGroup:P-1,id:mp-698577} |
| RD_200015906829_000 | computation | Reference Data From Materials Project: {formula:NaCa9TaTi9(SiO5)10,spaceGroup:P1,id:mp-705502} |
| RD_200022367067_000 | computation | Reference Data From Materials Project: {formula:MnO,spaceGroup:Fm-3m,id:mp-19006} |
| RD_200023524589_000 | computation | Reference Data From Materials Project: {formula:DyNi5,spaceGroup:P6/mmm,id:mp-1179} |
| RD_200051296115_000 | computation | Reference Data From Materials Project: {formula:Mg2H4Ru,spaceGroup:Cmcm,id:mp-643023} |
| RD_200069757027_000 | computation | Te in AFLOW crystal prototype A_hP3_152_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_200082650783_000 | computation | Reference Data From Materials Project: {formula:BAsPbO5,spaceGroup:P3_1,id:mp-22430} |
| RD_200084561357_000 | computation | Reference Data From Materials Project: {formula:TiSi4(NCl7)2,spaceGroup:P2_12_12_1,id:mp-679971} |
| RD_200092419654_000 | computation | Reference Data From Materials Project: {formula:Sn4B3Ir7,spaceGroup:P6_3/m,id:mp-28999} |
| RD_200103998221_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_200109932523_000 | computation | Reference Data From Materials Project: {formula:P2H24PdC12(BrN3)2,spaceGroup:P2_1/c,id:mp-708969} |
| RD_200114252962_000 | computation | Reference Data From Materials Project: {formula:LiAlPdF6,spaceGroup:P-31c,id:mp-9055} |
| RD_200123668186_000 | computation | Reference Data From Materials Project: {formula:Tb2MgPd2,spaceGroup:P4/mbm,id:mp-16652} |
| RD_200128330673_000 | computation | Reference Data From Materials Project: {formula:Na4UO5,spaceGroup:I4/m,id:mp-5327} |
| RD_200139824309_000 | computation | Reference Data From Materials Project: {formula:Na2SnO2,spaceGroup:P2_12_12_1,id:mp-781712} |
| RD_200146286389_000 | computation | Reference Data From Materials Project: {formula:NaAlSiO4,spaceGroup:P2_13,id:mp-8351} |
| RD_200163046764_000 | computation | Reference Data From Materials Project: {formula:DyCuPbSe3,spaceGroup:Pmnb,id:mp-601257} |
| RD_200187330663_000 | computation | Reference Data From Materials Project: {formula:SmScO3,spaceGroup:Pbnm,id:mp-31118} |
| RD_200192052015_000 | computation | Reference Data From Materials Project: {formula:Li7Y7ZrS16,spaceGroup:P2/m,id:mp-754856} |
| RD_200192266666_000 | computation | Au in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_200212319980_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:R-3c,id:mp-777470} |
| RD_200238627330_000 | computation | Reference Data From Materials Project: {formula:K3Sn2S3BrO12,spaceGroup:P2_1,id:mp-676501} |
| RD_200276657921_000 | computation | Reference Data From Materials Project: {formula:ErCoSn2,spaceGroup:Cmcm,id:mp-30913} |
| RD_200286312655_000 | computation | Reference Data From Materials Project: {formula:Nd3Ni13B2,spaceGroup:P6/mmm,id:mp-3071} |
| RD_200289775473_000 | computation | Reference Data From Materials Project: {formula:Li2Cu2F7,spaceGroup:P-1,id:mp-753090} |
| RD_200302104875_000 | computation | Reference Data From Materials Project: {formula:KRe4O8F13,spaceGroup:C2,id:mp-774754} |
| RD_200334584711_000 | computation | Reference Data From Materials Project: {formula:Li2CuSnO4,spaceGroup:P2/m,id:mp-755399} |
| RD_200352866135_000 | computation | Reference Data From Materials Project: {formula:Nb2P,spaceGroup:Pmcm,id:mp-581991} |
| RD_200370998466_000 | computation | Reference Data From Materials Project: {formula:LiAlSiO4,spaceGroup:P6_422,id:mp-6327} |
| RD_200374247648_000 | computation | Reference Data From Materials Project: {formula:Dy12Co7,spaceGroup:P2_1/c,id:mp-573622} |
| RD_200384209165_000 | computation | Reference Data From Materials Project: {formula:Li4Ti4V4CoO18,spaceGroup:Pbam,id:mp-769478} |
| RD_200390830800_000 | computation | Reference Data From Materials Project: {formula:HoSnPd2,spaceGroup:Fm-3m,id:mp-30731} |
| RD_200392531849_000 | computation | Reference Data From Materials Project: {formula:CuSe2,spaceGroup:Pa3,id:mp-2280} |
| RD_200393442341_000 | computation | Reference Data From Materials Project: {formula:TbAl9(Fe2Si3)2,spaceGroup:P4_2/nmc,id:mp-6563} |
| RD_200394244026_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_106104118798_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_106104118798_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_200401791156_000 | computation | Reference Data From Materials Project: {formula:ZrI2,spaceGroup:R-3,id:mp-28241} |
| RD_200413692061_000 | computation | Reference Data From Materials Project: {formula:Er3Rh,spaceGroup:Pbnm,id:mp-11437} |
| RD_200415395871_000 | computation | Reference Data From Materials Project: {formula:LuCo2,spaceGroup:Fd-3m,id:mp-2206} |
| RD_200465759145_000 | computation | Reference Data From Materials Project: {formula:SbSI,spaceGroup:Pmnb,id:mp-23041} |
| RD_200465810840_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:I-4,id:mp-762221} |
| RD_200474297684_000 | computation | Reference Data From Materials Project: {formula:PbSe2O5,spaceGroup:P2_1/c,id:mp-662535} |
| RD_200501358863_000 | computation | Reference Data From Materials Project: {formula:LiYS2,spaceGroup:P4/mmm,id:mp-755552} |
| RD_200501369127_000 | computation | Reference Data From Materials Project: {formula:Cs2PtF6,spaceGroup:Fm-3m,id:mp-9262} |
| RD_200526403698_000 | computation | Reference Data From Materials Project: {formula:Ce(GeRu)2,spaceGroup:I4/mmm,id:mp-22343} |
| RD_200545599135_000 | computation | Reference Data From Materials Project: {formula:Ba(NiP)2,spaceGroup:I4/mmm,id:mp-9473} |
| RD_200549142020_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:Pm-3m,id:mp-866820} |
| RD_200551925804_000 | computation | Reference Data From Materials Project: {formula:Fe10O11F9,spaceGroup:P1,id:mp-780800} |
| RD_200558768853_000 | computation | Reference Data From Materials Project: {formula:Mn3CoO8,spaceGroup:P4_332,id:mp-761698} |
| RD_200567470986_000 | computation | Reference Data From Materials Project: {formula:Fe4Ge(CO)16,spaceGroup:P2_1/c,id:mp-649805} |
| RD_200588815649_000 | computation | Reference Data From Materials Project: {formula:ScSb,spaceGroup:Fm-3m,id:mp-549} |
| RD_200592182295_000 | computation | Al 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_200621832405_000 | computation | Reference Data From Materials Project: {formula:DyPbAu,spaceGroup:F-43m,id:mp-11242} |
| RD_200624356928_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P1,id:mp-782726} |
| RD_200630470945_000 | computation | Reference Data From Materials Project: {formula:LiMnSiO4,spaceGroup:Pmnb,id:mp-780533} |
| RD_200635922397_000 | computation | Reference Data From Materials Project: {formula:ScAl,spaceGroup:Pm-3m,id:mp-331} |
| RD_200638654115_000 | computation | Reference Data From Materials Project: {formula:HoSi3Rh5,spaceGroup:P6_3/m,id:mp-21793} |
| RD_200652800577_000 | computation | Reference Data From Materials Project: {formula:Li2O2,spaceGroup:P6_3/mmc,id:mp-841} |
| RD_200666524724_000 | computation | Reference Data From Materials Project: {formula:CeMg2,spaceGroup:Fd-3m,id:mp-21419} |
| RD_200688025525_000 | computation | Reference Data From Materials Project: {formula:Ca2Tl2O5,spaceGroup:P2_1/c,id:mp-867615} |
| RD_200689587637_000 | computation | Reference Data From Materials Project: {formula:Na2TiSiO5,spaceGroup:Pcm2_1,id:mp-555976} |
| RD_200723497224_000 | computation | Reference Data From Materials Project: {formula:Zr(CuP)2,spaceGroup:P-3m1,id:mp-8219} |
| RD_200759146118_000 | computation | Reference Data From Materials Project: {formula:WCl6,spaceGroup:R-3,id:mp-571518} |
| RD_200763955151_000 | computation | Reference Data From Materials Project: {formula:ZrTcCl,spaceGroup:F-43m,id:mp-631405} |
| RD_200789722864_000 | computation | Reference Data From Materials Project: {formula:MgTe2,spaceGroup:Pa3,id:mp-2604} |
| RD_200808593725_000 | computation | AlFe 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_200809663571_000 | computation | Reference Data From Materials Project: {formula:Li4TiFe5O12,spaceGroup:C2/m,id:mp-770656} |
| RD_200814875695_000 | computation | Xe 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_200818767291_000 | computation | Reference Data From Materials Project: {formula:Sr2Cu2Ni(SO)2,spaceGroup:I4/mmm,id:mp-505611} |
| RD_200861297928_000 | computation | Reference Data From Materials Project: {formula:Rb7NbAs4,spaceGroup:P2_1nm,id:mp-18440} |
| RD_200865974636_000 | computation | Reference Data From Materials Project: {formula:UGe2,spaceGroup:Cmmm,id:mp-1237} |
| RD_200879955851_000 | computation | Reference Data From Materials Project: {formula:Hf3N4,spaceGroup:Fd-3m,id:mp-755988} |
| RD_200886934623_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_719302761702_000 and ClusterEnergyAndForces_6atom_Si__TE_719302761702_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_200891171599_000 | computation | Reference Data From Materials Project: {formula:GdOF,spaceGroup:P4/nmm,id:mp-754149} |
| RD_200893243106_000 | computation | Reference Data From Materials Project: {formula:LaCdAg2,spaceGroup:Fm-3m,id:mp-867225} |
| RD_200918137430_000 | computation | Reference Data From Materials Project: {formula:Sc2MnS4,spaceGroup:Fd-3m,id:mp-3930} |
| RD_200933495638_000 | computation | Reference Data From Materials Project: {formula:Li7VGeO8,spaceGroup:Pm,id:mp-850487} |
| RD_200952714420_000 | computation | Reference Data From Materials Project: {formula:ZrB12,spaceGroup:Fm-3m,id:mp-1084} |
| RD_200953866429_000 | computation | Reference Data From Materials Project: {formula:Ba3(ClO)2,spaceGroup:Pnma,id:mp-756978} |
| RD_200957471790_000 | computation | Reference Data From Materials Project: {formula:V6O7F5,spaceGroup:P1,id:mp-779909} |
| RD_200962778993_000 | computation | Reference Data From Materials Project: {formula:NaMnF3,spaceGroup:Pbnm,id:mp-560242} |
| RD_200964446261_000 | computation | Reference Data From Materials Project: {formula:Np(CuGe)2,spaceGroup:I4/mmm,id:mp-20307} |
| RD_200988753528_000 | computation | Reference Data From Materials Project: {formula:DyAgHg2,spaceGroup:Fm-3m,id:mp-867898} |
| RD_200989294390_000 | computation | Reference Data From Materials Project: {formula:BaPr2Ti3O10,spaceGroup:Ccmm,id:mp-557074} |
| RD_201008332256_000 | computation | Reference Data From Materials Project: {formula:NdZrO3,spaceGroup:I-4m2,id:mp-756246} |
| RD_201043858285_000 | computation | Reference Data From Materials Project: {formula:ZnAg(PO3)3,spaceGroup:Pcaa,id:mp-14260} |
| RD_201059818525_000 | computation | Reference Data From Materials Project: {formula:Sc2Ge2O7,spaceGroup:Fd-3m,id:mp-757450} |
| RD_201071704251_000 | computation | Reference Data From Materials Project: {formula:Li3MnSi2O7,spaceGroup:Pbnm,id:mp-780089} |
| RD_201099566804_000 | computation | Reference Data From Materials Project: {formula:Ba5Os3ClO15,spaceGroup:P6_3cm,id:mp-554501} |
| RD_201130608288_000 | computation | Reference Data From Materials Project: {formula:CsV3(TeO6)2,spaceGroup:P6_3,id:mp-541976} |
| RD_201162152421_000 | computation | Reference Data From Materials Project: {formula:Al11AgO17,spaceGroup:Cmcm,id:mp-766293} |
| RD_201188292636_000 | computation | Reference Data From Materials Project: {formula:Li3FeOF3,spaceGroup:P-1,id:mp-775153} |
| RD_201191973758_000 | computation | Reference Data From Materials Project: {formula:Ag2NClO3,spaceGroup:Pmnb,id:mp-557303} |
| RD_201197841631_000 | computation | Reference Data From Materials Project: {formula:Li6VCoP2(CO7)2,spaceGroup:Pm,id:mp-767294} |
| RD_201204803706_000 | computation | Reference Data From Materials Project: {formula:Sr5NbN5,spaceGroup:Pcmb,id:mp-10577} |
| RD_201219770027_000 | computation | Reference Data From Materials Project: {formula:PuRh2,spaceGroup:Fd-3m,id:mp-1897} |
| RD_201243687580_000 | computation | Reference Data From Materials Project: {formula:LiCu2Ge,spaceGroup:Fm-3m,id:mp-567097} |
| RD_201246078332_000 | computation | Reference Data From Materials Project: {formula:Fe7S8,spaceGroup:C2/c,id:mp-542794} |
| RD_201248615309_000 | computation | Reference Data From Materials Project: {formula:SrAl3P2(HO2)7,spaceGroup:R3m,id:mp-42458} |
| RD_201281794413_000 | computation | Reference Data From Materials Project: {formula:Bi14MoO24,spaceGroup:P-1,id:mp-705613} |
| RD_201283851983_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ia-3d,id:mp-600028} |
| RD_201292566978_000 | computation | Reference Data From Materials Project: {formula:MnAlRu2,spaceGroup:Fm-3m,id:mp-864980} |
| RD_201322862549_000 | computation | Reference Data From Materials Project: {formula:AgAsPbS3,spaceGroup:P2_1/c,id:mp-22665} |
| RD_201341259831_000 | computation | Reference Data From Materials Project: {formula:Li5Mn3Co2(PO4)6,spaceGroup:P1,id:mp-763220} |
| RD_201356930875_000 | computation | Reference Data From Materials Project: {formula:NaCr3O8,spaceGroup:C2/m,id:mp-19280} |
| RD_201384492692_000 | computation | Reference Data From Materials Project: {formula:Ca7La3Ti5Cr5O30,spaceGroup:Pm,id:mp-744008} |
| RD_201388750220_000 | computation | Reference Data From Materials Project: {formula:Ti5Si3,spaceGroup:P6_3/mcm,id:mp-2108} |
| RD_201388992629_000 | computation | Reference Data From Materials Project: {formula:Fe2CuAs2(HO5)2,spaceGroup:Pbca,id:mp-764827} |
| RD_201406487201_000 | computation | Reference Data From Materials Project: {formula:PuI3,spaceGroup:Cmcm,id:mp-27978} |
| RD_201464985215_000 | computation | OZn in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_201466632478_000 | computation | Reference Data From Materials Project: {formula:SrGa2B2O7,spaceGroup:Cmcm,id:mp-556046} |
| RD_201489364965_000 | computation | Reference Data From Materials Project: {formula:Li2Ti7Nb6O30,spaceGroup:P3,id:mp-759382} |
| RD_201507666976_000 | computation | Reference Data From Materials Project: {formula:RbReSO3,spaceGroup:P2_1/c,id:mp-559212} |
| RD_201510913342_000 | computation | Reference Data From Materials Project: {formula:Yb6Fe23,spaceGroup:Fm-3m,id:mp-669649} |
| RD_201513993371_000 | computation | Reference Data From Materials Project: {formula:Na2Sn2C3(O2F)3,spaceGroup:P-1,id:mp-560327} |
| RD_201517041997_000 | computation | Reference Data From Materials Project: {formula:Li2MnCuO4,spaceGroup:C2/c,id:mp-776054} |
| RD_201519268046_000 | computation | Reference Data From Materials Project: {formula:CrPO4,spaceGroup:P2_1/c,id:mp-850489} |
| RD_201523499017_000 | computation | Reference Data From Materials Project: {formula:ZrGa,spaceGroup:I4_1/amd,id:mp-30682} |
| RD_201560542883_000 | computation | Reference Data From Materials Project: {formula:CaCuP,spaceGroup:P6_3/mmc,id:mp-8432} |
| RD_201572380164_000 | computation | Reference Data From Materials Project: {formula:K2Sm2IrO7,spaceGroup:R-3c,id:mp-555268} |
| RD_201573220510_000 | computation | Reference Data From Materials Project: {formula:Mg2SnO4,spaceGroup:Pbam,id:mp-755856} |
| RD_201587746293_000 | computation | NU in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_201594426507_000 | computation | Reference Data From Materials Project: {formula:CoSbO4,spaceGroup:Imma,id:mp-765886} |
| RD_201597358605_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_201639680586_000 | computation | Reference Data From Materials Project: {formula:Al13Si5H18ClO38,spaceGroup:F-43m,id:mp-706657} |
| RD_201642479107_000 | computation | Reference Data From Materials Project: {formula:LiCuF3,spaceGroup:P2_1/c,id:mp-753405} |
| RD_201650319003_000 | computation | Reference Data From Materials Project: {formula:Nd4MnSe6O,spaceGroup:P6_3mc,id:mp-19592} |
| RD_201653147414_000 | computation | Reference Data From Materials Project: {formula:Sc2P7Ru12,spaceGroup:P-6,id:mp-17042} |
| RD_201656352124_000 | computation | Reference Data From Materials Project: {formula:K3Nd3(PS4)4,spaceGroup:C2/c,id:mp-555172} |
| RD_201657796623_000 | computation | Reference Data From Materials Project: {formula:Li4V3O8,spaceGroup:P2_1/m,id:mp-32491} |
| RD_201659246747_000 | computation | Reference Data From Materials Project: {formula:FeSeO4,spaceGroup:Cmcm,id:mp-769869} |
| RD_201698335815_000 | computation | Reference Data From Materials Project: {formula:TiBrO,spaceGroup:Pmmn,id:mp-23002} |
| RD_201699920965_000 | computation | Reference Data From Materials Project: {formula:Th(MoO4)2,spaceGroup:P-3,id:mp-579542} |
| RD_201708370957_000 | computation | Reference Data From Materials Project: {formula:Al3(BRu2)2,spaceGroup:P4/mmm,id:mp-541849} |
| RD_201711433047_000 | computation | Reference Data From Materials Project: {formula:LiVSO4F3,spaceGroup:Pc,id:mp-769601} |
| RD_201717285744_000 | computation | Reference Data From Materials Project: {formula:ScGeRu,spaceGroup:P-62m,id:mp-9223} |
| RD_201722437194_000 | computation | Reference Data From Materials Project: {formula:EuNaTl2,spaceGroup:Fm-3m,id:mp-866047} |
| RD_201758999389_000 | computation | Reference Data From Materials Project: {formula:Bi3O4F,spaceGroup:C2/m,id:mp-760758} |
| RD_201768648921_000 | computation | Reference Data From Materials Project: {formula:Sr(Sb3Ru)4,spaceGroup:Im3,id:mp-22775} |
| RD_201772607633_000 | computation | Reference Data From Materials Project: {formula:Sc(MnSn)6,spaceGroup:P6/mmm,id:mp-12697} |
| RD_201777596351_000 | computation | Reference Data From Materials Project: {formula:KSbMoO5,spaceGroup:P2_1/c,id:mp-566448} |
| RD_201787088658_000 | computation | Reference Data From Materials Project: {formula:H8(NO2)3,spaceGroup:P1,id:mp-676050} |
| RD_201791160354_000 | computation | Reference Data From Materials Project: {formula:Sr5Zr3F22,spaceGroup:P2_122_1,id:mp-29085} |
| RD_201807593168_000 | computation | Reference Data From Materials Project: {formula:Os2Pt(CO)9,spaceGroup:P2_1cn,id:mp-650695} |
| RD_201841363145_000 | computation | Reference Data From Materials Project: {formula:KPd2F5,spaceGroup:Pnma,id:mp-28758} |
| RD_201848260703_000 | computation | Reference Data From Materials Project: {formula:Sb2Pt,spaceGroup:Pa3,id:mp-562} |
| RD_201848541204_000 | computation | Reference Data From Materials Project: {formula:Mn3(OF2)2,spaceGroup:C2/m,id:mp-780883} |
| RD_201856609598_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P-1,id:mp-761544} |
| RD_201864855330_000 | computation | Reference Data From Materials Project: {formula:Nd2IrPd,spaceGroup:Fm-3m,id:mp-864622} |
| RD_201888816785_000 | computation | Reference Data From Materials Project: {formula:LiMn3Al2(HO2)6,spaceGroup:P-1,id:mp-762478} |
| RD_201892372892_000 | computation | Reference Data From Materials Project: {formula:YMgAg,spaceGroup:P-62m,id:mp-30737} |
| RD_201892658572_000 | computation | Reference Data From Materials Project: {formula:Li7BiO6,spaceGroup:R3,id:mp-754060} |
| RD_201895360436_000 | computation | Reference Data From Materials Project: {formula:NbO2,spaceGroup:I4_1/amd,id:mp-755690} |
| RD_201935151425_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(BO2)5,spaceGroup:P-1,id:mp-771291} |
| RD_201963587518_000 | computation | Reference Data From Materials Project: {formula:K4Ta2S11,spaceGroup:Pbc2_1,id:mp-4361} |
| RD_202008423123_000 | computation | Reference Data From Materials Project: {formula:Pm2ZnIr,spaceGroup:Fm-3m,id:mp-862744} |
| RD_202043021696_000 | computation | Reference Data From Materials Project: {formula:LaI,spaceGroup:P6_3/mmc,id:mp-22860} |
| RD_202065355340_000 | computation | Reference Data From Materials Project: {formula:Tl(NiS)2,spaceGroup:I4/mmm,id:mp-559492} |
| RD_202106996072_000 | computation | Reference Data From Materials Project: {formula:Pt3Pb,spaceGroup:Pm-3m,id:mp-20828} |
| RD_202130741379_000 | computation | Reference Data From Materials Project: {formula:Co21(ReB3)2,spaceGroup:Fm-3m,id:mp-541852} |
| RD_202135046726_000 | computation | Reference Data From Materials Project: {formula:Ba(NiAs)2,spaceGroup:I4/mmm,id:mp-568280} |
| RD_202153573457_000 | computation | Reference Data From Materials Project: {formula:HfNbB4,spaceGroup:Immm,id:mp-38818} |
| RD_202169368146_000 | computation | Reference Data From Materials Project: {formula:YbLiAlF6,spaceGroup:P-31c,id:mp-10103} |
| RD_202184694593_000 | computation | CsI 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_202187890690_000 | computation | Reference Data From Materials Project: {formula:CuH12N2(Cl2O)2,spaceGroup:P4_2/mnm,id:mp-604996} |
| RD_202191035292_000 | computation | Reference Data From Materials Project: {formula:YbRh2Pb,spaceGroup:Fm-3m,id:mp-866027} |
| RD_202195153805_000 | computation | Reference Data From Materials Project: {formula:Ga2Pt,spaceGroup:I4_1/acd,id:mp-571406} |
| RD_202201074560_000 | computation | Reference Data From Materials Project: {formula:FeHO2,spaceGroup:P2_1,id:mp-625314} |
| RD_202202004127_000 | computation | Reference Data From Materials Project: {formula:Ta2VOs,spaceGroup:Fm-3m,id:mp-864670} |
| RD_202224716729_000 | computation | AlNi in AFLOW crystal prototype A3B5_oC16_65_ah_bej (Ga3Pt5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_202234088749_000 | computation | Reference Data From Materials Project: {formula:CsAuO,spaceGroup:I4/mmm,id:mp-9986} |
| RD_202234820329_000 | computation | Reference Data From Materials Project: {formula:Cs2TaCl6,spaceGroup:Fm-3m,id:mp-569885} |
| RD_202255264231_000 | computation | Reference Data From Materials Project: {formula:Ca2B5BrO9,spaceGroup:P2nn,id:mp-554056} |
| RD_202257279944_000 | computation | Reference Data From Materials Project: {formula:B,spaceGroup:R-3m,id:mp-541848} |
| RD_202265710965_000 | computation | Reference Data From Materials Project: {formula:LaLuO3,spaceGroup:Pbnm,id:mp-22220} |
| RD_202285786728_000 | computation | Reference Data From Materials Project: {formula:Mg2Ga,spaceGroup:P-62c,id:mp-30650} |
| RD_202287561027_000 | computation | Reference Data From Materials Project: {formula:Cu5Se2(ClO4)2,spaceGroup:P2_1/c,id:mp-554163} |
| RD_202296879990_000 | computation | Reference Data From Materials Project: {formula:La6OsI10,spaceGroup:P-1,id:mp-31322} |
| RD_202306533562_000 | computation | HgSe 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_202316063988_000 | computation | BHf in AFLOW crystal prototype A12B_cF52_225_h_b (UB12). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_202320771339_000 | computation | Reference Data From Materials Project: {formula:CrO3,spaceGroup:Pn2_1a,id:mp-779941} |
| RD_202321404297_000 | computation | Reference Data From Materials Project: {formula:Ti8Bi9,spaceGroup:P4/nmm,id:mp-640045} |
| RD_202346694236_000 | computation | Reference Data From Materials Project: {formula:Na7In3Se8,spaceGroup:P-1,id:mp-541689} |
| RD_202386209976_000 | computation | OSi in AFLOW crystal prototype A2B_mP54_13_ae8g_f4g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_202391168195_000 | computation | Reference Data From Materials Project: {formula:LiZr2Re,spaceGroup:Fm-3m,id:mp-865872} |
| RD_202397244725_000 | computation | Reference Data From Materials Project: {formula:Na2(ReS2)3,spaceGroup:C2/c,id:mp-541895} |
| RD_202407333511_000 | computation | Reference Data From Materials Project: {formula:LiAlSi2H2O7,spaceGroup:P1,id:mp-698018} |
| RD_202418400184_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_202427771195_000 | computation | Reference Data From Materials Project: {formula:Nd3Tl,spaceGroup:Pm-3m,id:mp-1533} |
| RD_202432941281_000 | computation | Reference Data From Materials Project: {formula:Er(Bi3O5)4,spaceGroup:I23,id:mp-772790} |
| RD_202435346759_000 | computation | Fe in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_202443298406_000 | computation | Reference Data From Materials Project: {formula:Hf,spaceGroup:Im-3m,id:mp-100} |
| RD_202452454470_000 | computation | Reference Data From Materials Project: {formula:Cd2AsCl2,spaceGroup:P2_1/c,id:mp-27776} |
| RD_202457379447_000 | computation | Reference Data From Materials Project: {formula:YbMgSn,spaceGroup:P-62m,id:mp-569745} |
| RD_202457793254_000 | computation | Reference Data From Materials Project: {formula:Nd5Co19B6,spaceGroup:P6/mmm,id:mp-569415} |
| RD_202475402450_000 | computation | Reference Data From Materials Project: {formula:BaAlGe,spaceGroup:P-6m2,id:mp-13272} |
| RD_202507746005_000 | computation | Reference Data From Materials Project: {formula:Sr8CaRe3(CuO6)4,spaceGroup:Pm-3m,id:mp-21652} |
| RD_202511525461_000 | computation | Reference Data From Materials Project: {formula:SmIO,spaceGroup:P4/nmm,id:mp-754217} |
| RD_202529344789_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:R3,id:mp-762678} |
| RD_202544845168_000 | computation | Reference Data From Materials Project: {formula:Tl2CS3,spaceGroup:C2/c,id:mp-557251} |
| RD_202549240722_000 | computation | Reference Data From Materials Project: {formula:TbZrSb,spaceGroup:I4/mmm,id:mp-4075} |
| RD_202571551539_000 | computation | Reference Data From Materials Project: {formula:PrTiO3,spaceGroup:R-3c,id:mp-753948} |
| RD_202576261025_000 | computation | Reference Data From Materials Project: {formula:Mn3NiO8,spaceGroup:P4_332,id:mp-778304} |
| RD_202579013797_000 | computation | Reference Data From Materials Project: {formula:SrTiO3,spaceGroup:P6_3/mmc,id:mp-776018} |
| RD_202581355505_000 | computation | Reference Data From Materials Project: {formula:SnHg7(As2I3)2,spaceGroup:P2_13,id:mp-571478} |
| RD_202600038433_000 | computation | AlTi in AFLOW crystal prototype AB3_hP8_194_c_h (Ni3Sn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_202602654051_000 | computation | Reference Data From Materials Project: {formula:In3Cu7,spaceGroup:P-1,id:mp-21985} |
| RD_202609526560_000 | computation | Reference Data From Materials Project: {formula:W3O7F,spaceGroup:Cmmm,id:mp-765184} |
| RD_202632865430_000 | computation | Reference Data From Materials Project: {formula:ThC2,spaceGroup:P4_2/mmc,id:mp-570108} |
| RD_202639545182_000 | computation | Reference Data From Materials Project: {formula:ErMn2,spaceGroup:P6_3/mmc,id:mp-11855} |
| RD_202640611002_000 | computation | FeNi in AFLOW crystal prototype AB3_cF16_225_a_bc (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_202641162044_000 | computation | Reference Data From Materials Project: {formula:K5Pb24,spaceGroup:I-43m,id:mp-21613} |
| RD_202684226013_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_202744666442_000 | computation | Reference Data From Materials Project: {formula:Bi6Rh12O29,spaceGroup:C2/m,id:mp-559631} |
| RD_202762596046_000 | computation | Reference Data From Materials Project: {formula:CuPO4,spaceGroup:Fdd2,id:mp-25886} |
| RD_202764422453_000 | computation | Reference Data From Materials Project: {formula:VH12(ClO2)3,spaceGroup:P2_1/c,id:mp-25624} |
| RD_202775859818_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2NiO6,spaceGroup:C2/m,id:mp-771724} |
| RD_202783513720_000 | computation | Reference Data From Materials Project: {formula:Ho4(B2O5)3,spaceGroup:C2/c,id:mp-17714} |
| RD_202798026284_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-782642} |
| RD_202799640664_000 | computation | Reference Data From Materials Project: {formula:Mn4NiO8,spaceGroup:C2/m,id:mp-773257} |
| RD_202809211595_000 | computation | Reference Data From Materials Project: {formula:Ni(SO4)2,spaceGroup:Pbca,id:mp-850515} |
| RD_202813873869_000 | computation | Reference Data From Materials Project: {formula:LiBiS2,spaceGroup:P4/mmm,id:mp-753506} |
| RD_202828791168_000 | computation | SZn in AFLOW crystal prototype AB_hP52_156_10a8b8c_10a9b7c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_202835912584_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3O6,spaceGroup:P1,id:mp-763779} |
| RD_202839164014_000 | computation | Reference Data From Materials Project: {formula:Li3Ni(BO3)2,spaceGroup:P2_1/c,id:mp-770786} |
| RD_202881094780_000 | computation | Reference Data From Materials Project: {formula:ZnCdC4(SeN)4,spaceGroup:I-4,id:mp-542942} |
| RD_202898519153_000 | computation | Reference Data From Materials Project: {formula:PmCdPt2,spaceGroup:Fm-3m,id:mp-862897} |
| RD_202912518862_000 | computation | Reference Data From Materials Project: {formula:Sr3CrN4,spaceGroup:Pcab,id:mp-7214} |
| RD_202939376050_000 | computation | Reference Data From Materials Project: {formula:LuAl7Au3,spaceGroup:R-3c,id:mp-16620} |
| RD_202941206861_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_202942399965_000 | computation | Reference Data From Materials Project: {formula:BaBPO5,spaceGroup:P3_121,id:mp-15840} |
| RD_202951896042_000 | computation | Reference Data From Materials Project: {formula:Mg2Zn11,spaceGroup:Pm3,id:mp-30784} |
| RD_202966815470_000 | computation | Reference Data From Materials Project: {formula:CdHg2SeO6,spaceGroup:P-1,id:mp-556369} |
| RD_202987744141_000 | computation | Reference Data From Materials Project: {formula:Th2Co7,spaceGroup:P6_3/mmc,id:mp-680606} |
| RD_203003772604_000 | computation | Reference Data From Materials Project: {formula:Al2CrO5,spaceGroup:C2/c,id:mp-773505} |
| RD_203006606175_000 | computation | Reference Data From Materials Project: {formula:LiSc2Os,spaceGroup:Fm-3m,id:mp-862887} |
| RD_203018981230_000 | computation | Reference Data From Materials Project: {formula:LiV3F10,spaceGroup:Pmcm,id:mp-763731} |
| RD_203019385947_000 | computation | Reference Data From Materials Project: {formula:DyPaRu2,spaceGroup:Fm-3m,id:mp-867279} |
| RD_203024144182_000 | computation | Reference Data From Materials Project: {formula:Li5Fe4(P2O7)4,spaceGroup:P1,id:mp-853269} |
| RD_203035147295_000 | computation | Reference Data From Materials Project: {formula:Mg3Hg,spaceGroup:P6_3/mmc,id:mp-731} |
| RD_203038242728_000 | computation | Reference Data From Materials Project: {formula:DyPO4,spaceGroup:I4_1/amd,id:mp-5767} |
| RD_203038746856_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_203050937579_000 | computation | Reference Data From Materials Project: {formula:Sr6(RhO3)5,spaceGroup:R32,id:mp-4048} |
| RD_203053140973_000 | computation | Reference Data From Materials Project: {formula:Co5Te4(ClO6)2,spaceGroup:C2/c,id:mp-687152} |
| RD_203059178871_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_799244319460_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_799244319460_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_203069533000_000 | computation | Reference Data From Materials Project: {formula:Y2W2O9,spaceGroup:P2_1/c,id:mp-770639} |
| RD_203079869869_000 | computation | Reference Data From Materials Project: {formula:LuBr3,spaceGroup:P6_3/mmc,id:mp-866214} |
| RD_203080865586_000 | computation | Reference Data From Materials Project: {formula:MoPO5,spaceGroup:Pnma,id:mp-540236} |
| RD_203099932343_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(CO3)2,spaceGroup:C2/m,id:mp-768007} |
| RD_203100234314_000 | computation | Reference Data From Materials Project: {formula:Li2Co(PO3)4,spaceGroup:P-1,id:mp-540530} |
| RD_203110037363_000 | computation | Reference Data From Materials Project: {formula:TmPPt,spaceGroup:P-6m2,id:mp-7169} |
| RD_203110469943_000 | computation | Reference Data From Materials Project: {formula:GaAg(PSe3)2,spaceGroup:P-31c,id:mp-7008} |
| RD_203114132570_000 | computation | Reference Data From Materials Project: {formula:Tb2WO6,spaceGroup:P2_1,id:mp-770613} |
| RD_203122863262_000 | computation | Reference Data From Materials Project: {formula:PrOs2,spaceGroup:Fd-3m,id:mp-2498} |
| RD_203129861830_000 | computation | Reference Data From Materials Project: {formula:SmAgHg2,spaceGroup:Fm-3m,id:mp-867218} |
| RD_203149865772_000 | computation | Reference Data From Materials Project: {formula:ErCrHO5,spaceGroup:P2_1/c,id:mp-744580} |
| RD_203154867448_000 | computation | Reference Data From Materials Project: {formula:NaGaSiO4,spaceGroup:P6_3,id:mp-560632} |
| RD_203157075681_000 | computation | Reference Data From Materials Project: {formula:TiInNi2,spaceGroup:Fm-3m,id:mp-22463} |
| RD_203171749307_000 | computation | Reference Data From Materials Project: {formula:BeF2,spaceGroup:P6_222,id:mp-558118} |
| RD_203173583161_000 | computation | Reference Data From Materials Project: {formula:Er(VGa2)2,spaceGroup:I4/mmm,id:mp-11436} |
| RD_203175631859_000 | computation | Reference Data From Materials Project: {formula:AlTl2F5,spaceGroup:Cmcm,id:mp-27758} |
| RD_203187730305_000 | computation | Reference Data From Materials Project: {formula:TiMnCr(PO4)3,spaceGroup:R3c,id:mp-743582} |
| RD_203204246332_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_173155359072_000 and ClusterEnergyAndForces_5atom_Si__TE_173155359072_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_203205211125_000 | computation | Reference Data From Materials Project: {formula:Rb8W13O43,spaceGroup:P1,id:mp-706241} |
| RD_203220033137_000 | computation | Reference Data From Materials Project: {formula:YbHg2,spaceGroup:P6/mmm,id:mp-570749} |
| RD_203225236331_000 | computation | GaN 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_203227899429_000 | computation | Reference Data From Materials Project: {formula:MoF3,spaceGroup:R-3c,id:mp-557539} |
| RD_203242922365_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3NiO8,spaceGroup:R3m,id:mp-775319} |
| RD_203243604507_000 | computation | HgTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_203257089101_000 | computation | Reference Data From Materials Project: {formula:KVF3,spaceGroup:Pm-3m,id:mp-557257} |
| RD_203257211779_000 | computation | Reference Data From Materials Project: {formula:Mg3In,spaceGroup:Pm-3m,id:mp-569125} |
| RD_203260155688_000 | computation | CdSe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_203270363889_000 | computation | Reference Data From Materials Project: {formula:GdInPd,spaceGroup:P-62m,id:mp-20224} |
| RD_203306947867_000 | computation | Reference Data From Materials Project: {formula:FeCoBO4,spaceGroup:Pmnb,id:mp-540710} |
| RD_203326921948_000 | computation | Reference Data From Materials Project: {formula:Li3V3(BO5)2,spaceGroup:P1,id:mp-770368} |
| RD_203334261834_000 | computation | Reference Data From Materials Project: {formula:LiMo3P3O16,spaceGroup:P-1,id:mp-25083} |
| RD_203346961039_000 | computation | Reference Data From Materials Project: {formula:HoCoSi2,spaceGroup:Cmcm,id:mp-8743} |
| RD_203357874194_000 | computation | Reference Data From Materials Project: {formula:Li3NiPCO7,spaceGroup:P2_1/c,id:mp-767870} |
| RD_203412936754_000 | computation | Reference Data From Materials Project: {formula:Nd(CoSi)2,spaceGroup:I4/mmm,id:mp-4228} |
| RD_203416933798_000 | computation | Reference Data From Materials Project: {formula:Ca2Pt3O8,spaceGroup:R-3m,id:mp-8710} |
| RD_203417158275_000 | computation | HW in AFLOW crystal prototype A3B_mP8_11_3e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_203417753139_000 | computation | Reference Data From Materials Project: {formula:Li24MnCr11O36,spaceGroup:C2,id:mp-770973} |
| RD_203442255172_000 | computation | Reference Data From Materials Project: {formula:SnHg7(P2Br3)2,spaceGroup:P2_13,id:mp-570135} |
| RD_203451603567_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_203453960513_000 | computation | Reference Data From Materials Project: {formula:TiZn(BiO3)2,spaceGroup:P4mm,id:mp-550469} |
| RD_203454319331_000 | computation | Reference Data From Materials Project: {formula:K2YF5,spaceGroup:Pcmn,id:mp-17077} |
| RD_203456299389_000 | computation | Reference Data From Materials Project: {formula:RbTa(GeO3)3,spaceGroup:P-6c2,id:mp-540632} |
| RD_203459396065_000 | computation | Reference Data From Materials Project: {formula:NpIn3,spaceGroup:Pm-3m,id:mp-21482} |
| RD_203464374430_000 | computation | Reference Data From Materials Project: {formula:MgPd,spaceGroup:Pm-3m,id:mp-506} |
| RD_203467155907_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P2_1/c,id:mp-761539} |
| RD_203467614725_000 | computation | Reference Data From Materials Project: {formula:TlSb3(AsS4)2,spaceGroup:P2_1cn,id:mp-558174} |
| RD_203468492876_000 | computation | Reference Data From Materials Project: {formula:CsSnBr3,spaceGroup:Pm-3m,id:mp-27214} |
| RD_203474179063_000 | computation | Reference Data From Materials Project: {formula:ReRuBr,spaceGroup:F-43m,id:mp-631435} |
| RD_203478616679_000 | computation | Reference Data From Materials Project: {formula:MoP2O7,spaceGroup:Pa3,id:mp-541672} |
| RD_203491897158_000 | computation | Reference Data From Materials Project: {formula:ScAg(PS3)2,spaceGroup:P-31c,id:mp-8616} |
| RD_203518971757_000 | computation | Reference Data From Materials Project: {formula:Yb2MnSe4,spaceGroup:Fd-3m,id:mp-19719} |
| RD_203558880837_000 | computation | Reference Data From Materials Project: {formula:KMgF3,spaceGroup:Pm-3m,id:mp-3448} |
| RD_203563736232_000 | computation | Reference Data From Materials Project: {formula:CuH6SO7,spaceGroup:Cc,id:mp-707170} |
| RD_203569852725_000 | computation | Reference Data From Materials Project: {formula:Ag3Ge5P6,spaceGroup:I-43m,id:mp-17862} |
| RD_203590265333_000 | computation | Reference Data From Materials Project: {formula:Rb2Mo3SO13,spaceGroup:P2_1/c,id:mp-566678} |
| RD_203600714831_000 | computation | Reference Data From Materials Project: {formula:FeS,spaceGroup:P6_3mc,id:mp-616476} |
| RD_203617478914_000 | computation | Reference Data From Materials Project: {formula:K2BiF5,spaceGroup:Pcmn,id:mp-561290} |
| RD_203638678007_000 | computation | Reference Data From Materials Project: {formula:ZrBe2,spaceGroup:P6/mmm,id:mp-1252} |
| RD_203660433878_000 | computation | Reference Data From Materials Project: {formula:RbH2O2F,spaceGroup:P-42_1m,id:mp-766505} |
| RD_203664711621_000 | computation | Reference Data From Materials Project: {formula:Rb2Sn2Se5,spaceGroup:C2/c,id:mp-9322} |
| RD_203671207908_000 | computation | Reference Data From Materials Project: {formula:Ca(Sm2Se3)4,spaceGroup:Cc,id:mp-34196} |
| RD_203683228967_000 | computation | Reference Data From Materials Project: {formula:BaLi4NiO4,spaceGroup:P2_1/c,id:mp-776790} |
| RD_203728665335_000 | computation | Reference Data From Materials Project: {formula:Cu2Sb,spaceGroup:P4/nmm,id:mp-1825} |
| RD_203739942982_000 | computation | Reference Data From Materials Project: {formula:Mg2VO4,spaceGroup:Fd-3m,id:mp-32432} |
| RD_203742573067_000 | computation | Reference Data From Materials Project: {formula:ZnH4(IO4)2,spaceGroup:P-1,id:mp-757256} |
| RD_203743297076_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_203750203462_000 | computation | Reference Data From Materials Project: {formula:K2LiNb6(PO8)3,spaceGroup:P1,id:mp-781788} |
| RD_203755383788_000 | computation | Reference Data From Materials Project: {formula:Sc2V3Si4,spaceGroup:P4_12_12,id:mp-504941} |
| RD_203779994686_000 | computation | Reference Data From Materials Project: {formula:MnH9C4NO6,spaceGroup:P-1,id:mp-600579} |
| RD_203799397233_000 | computation | Reference Data From Materials Project: {formula:Na(CO)3,spaceGroup:Fddd,id:mp-561309} |
| RD_203815629710_000 | computation | Reference Data From Materials Project: {formula:CsEr3Se5,spaceGroup:Pmcn,id:mp-17410} |
| RD_203825905048_000 | computation | Reference Data From Materials Project: {formula:Ca2SiO4,spaceGroup:I4/mmm,id:mp-8682} |
| RD_203847167483_000 | computation | Reference Data From Materials Project: {formula:Rb3Ce(PSe4)2,spaceGroup:P2_1/c,id:mp-669351} |
| RD_203847634015_000 | computation | Reference Data From Materials Project: {formula:Ca2AlH8S2Cl(O6F)2,spaceGroup:I4/m,id:mp-643446} |
| RD_203847845742_000 | computation | CuTi in AFLOW crystal prototype A3B_oP8_59_ae_b (betaTiCu3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_203849066047_000 | computation | Reference Data From Materials Project: {formula:Gd3InC,spaceGroup:Pm-3m,id:mp-20501} |
| RD_203871664424_000 | computation | Reference Data From Materials Project: {formula:TbCoSi,spaceGroup:P4/nmm,id:mp-21203} |
| RD_203873359032_000 | computation | Reference Data From Materials Project: {formula:Fe3O5F,spaceGroup:C2/m,id:mp-781680} |
| RD_203887328021_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:R-3,id:mp-776185} |
| RD_203888258755_000 | computation | Reference Data From Materials Project: {formula:FeAgO2,spaceGroup:P6_3/mmc,id:mp-18966} |
| RD_203889046580_000 | computation | Reference Data From Materials Project: {formula:Sc3TlC,spaceGroup:Pm-3m,id:mp-4230} |
| RD_203894803969_000 | computation | Reference Data From Materials Project: {formula:Cu3As4H18C8I3(NO2)2,spaceGroup:C2/c,id:mp-542554} |
| RD_203896760652_000 | computation | Reference Data From Materials Project: {formula:Fe3Sn,spaceGroup:P6_3/mmc,id:mp-20883} |
| RD_203898143834_000 | computation | Reference Data From Materials Project: {formula:SrTcO3,spaceGroup:Pm-3m,id:mp-12631} |
| RD_203899960787_000 | computation | Reference Data From Materials Project: {formula:InAs,spaceGroup:Pa3,id:mp-20412} |
| RD_203913442266_000 | computation | Reference Data From Materials Project: {formula:Rb2Na3InO4,spaceGroup:Pmnn,id:mp-504851} |
| RD_203915588993_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_203917129194_000 | computation | Reference Data From Materials Project: {formula:LiFe2Si2O7,spaceGroup:P2_1/c,id:mp-780866} |
| RD_203961463739_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_778899428796_000 and ClusterEnergyAndForces_4atom_Si__TE_778899428796_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_203965565229_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_203969628363_000 | computation | Reference Data From Materials Project: {formula:Eu(MnSb)2,spaceGroup:P-3m1,id:mp-582227} |
| RD_203973193280_000 | computation | Reference Data From Materials Project: {formula:K3CrPCO7,spaceGroup:P2_1/m,id:mp-774255} |
| RD_203998035283_000 | computation | Reference Data From Materials Project: {formula:InH12S2NO12,spaceGroup:P2_1,id:mp-774224} |
| RD_204009178763_000 | computation | Reference Data From Materials Project: {formula:Nb3P,spaceGroup:P4_2/n,id:mp-505528} |
| RD_204010830305_000 | computation | Reference Data From Materials Project: {formula:BaNdMn2O6,spaceGroup:P4/mmm,id:mp-25004} |
| RD_204017515902_000 | computation | Reference Data From Materials Project: {formula:Ce5Ge3,spaceGroup:P6_3/mcm,id:mp-510493} |
| RD_204024862197_000 | computation | Reference Data From Materials Project: {formula:CrO,spaceGroup:P4_2/m,id:mp-850015} |
| RD_204037939678_000 | computation | Reference Data From Materials Project: {formula:Ba5Sr2Nd8(CuO5)5,spaceGroup:Pmcb,id:mp-532816} |
| RD_204038082097_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6_522,id:mp-554243} |
| RD_204049479063_000 | computation | Reference Data From Materials Project: {formula:Mn3O5F,spaceGroup:P2/m,id:mp-764054} |
| RD_204073835046_000 | computation | FeN in AFLOW crystal prototype A2B_oP12_29_2a_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': 2} |
| RD_204091641791_000 | computation | FeO in AFLOW crystal prototype A3B4_oC28_63_cf_acf (metal-oxide; Fe3O4, ICSD #263010). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_204104828830_000 | computation | Reference Data From Materials Project: {formula:Ca3(InAs2)2,spaceGroup:Pmnn,id:mp-650513} |
| RD_204108597518_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_204131703837_000 | computation | Reference Data From Materials Project: {formula:K3N,spaceGroup:P6_3/mcm,id:mp-11801} |
| RD_204131721440_000 | computation | Reference Data From Materials Project: {formula:KCe5S8,spaceGroup:I-4,id:mp-38077} |
| RD_204139405459_000 | computation | Reference Data From Materials Project: {formula:RbFeH4Cl3O2,spaceGroup:Pcca,id:mp-745034} |
| RD_204140045127_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3O7,spaceGroup:P2_1/m,id:mp-770700} |
| RD_204142272953_000 | computation | Reference Data From Materials Project: {formula:SrAlSi5N7O2,spaceGroup:Pc,id:mp-695285} |
| RD_204162041860_000 | computation | Reference Data From Materials Project: {formula:LiCdAu2,spaceGroup:Fm-3m,id:mp-867877} |
| RD_204166254023_000 | computation | Reference Data From Materials Project: {formula:Fe3PdN,spaceGroup:Pm-3m,id:mp-16334} |
| RD_204168220277_000 | computation | Reference Data From Materials Project: {formula:K4Si23,spaceGroup:Pm-3n,id:mp-531} |
| RD_204169713405_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:P-1,id:mp-776803} |
| RD_204181405974_000 | computation | Reference Data From Materials Project: {formula:HgPS3,spaceGroup:P-1,id:mp-27178} |
| RD_204183891731_000 | computation | AlN in AFLOW crystal prototype AB_oC8_63_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_204193008735_000 | computation | Reference Data From Materials Project: {formula:Os10C23S2O23,spaceGroup:C2/c,id:mp-649186} |
| RD_204198449616_000 | computation | Reference Data From Materials Project: {formula:NaV4O10,spaceGroup:Cmcm,id:mp-849707} |
| RD_204199611176_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:Fd-3m,id:mp-866471} |
| RD_204216752042_000 | computation | Reference Data From Materials Project: {formula:Co2OF3,spaceGroup:P2_1/c,id:mp-781689} |
| RD_204229491916_000 | computation | Reference Data From Materials Project: {formula:Rb2NaVF6,spaceGroup:Fm-3m,id:mp-560671} |
| RD_204239099021_000 | computation | Reference Data From Materials Project: {formula:Li8TiMn3(PO4)6,spaceGroup:P1,id:mp-770121} |
| RD_204247061127_000 | computation | Reference Data From Materials Project: {formula:Sm3S4,spaceGroup:I-43d,id:mp-673636} |
| RD_204247390767_000 | computation | Reference Data From Materials Project: {formula:Sr3Rh4Pb13,spaceGroup:Pm-3n,id:mp-680654} |
| RD_204247928436_000 | computation | Reference Data From Materials Project: {formula:Mo2P3O13,spaceGroup:P-1,id:mp-32113} |
| RD_204267550089_000 | computation | Reference Data From Materials Project: {formula:SO2,spaceGroup:C2ce,id:mp-27726} |
| RD_204289563452_000 | computation | Reference Data From Materials Project: {formula:Cs7Cu6F19,spaceGroup:P2_1/c,id:mp-573073} |
| RD_204389637949_000 | computation | Reference Data From Materials Project: {formula:YbNa2C2O6F,spaceGroup:C2/c,id:mp-555505} |
| RD_204436455364_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_204479829954_000 | computation | Reference Data From Materials Project: {formula:Ho2HgO4,spaceGroup:C2/m,id:mp-11706} |
| RD_204506680877_000 | computation | Reference Data From Materials Project: {formula:Na3VPCO7,spaceGroup:P2_1,id:mp-771594} |
| RD_204507375943_000 | computation | Reference Data From Materials Project: {formula:H28RuS2(N3O5)2,spaceGroup:P2_1/c,id:mp-850221} |
| RD_204516278798_000 | computation | Reference Data From Materials Project: {formula:Cr9(PO4)8,spaceGroup:P-1,id:mp-31678} |
| RD_204530994585_000 | computation | OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_204537725026_000 | computation | Reference Data From Materials Project: {formula:K2Si4O9,spaceGroup:P6_3/m,id:mp-8380} |
| RD_204542161776_000 | computation | Reference Data From Materials Project: {formula:GaBiO3,spaceGroup:Pm-3m,id:mp-22979} |
| RD_204542388303_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_904285247857_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_904285247857_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_204552468062_000 | computation | Reference Data From Materials Project: {formula:Ho(AlCl4)3,spaceGroup:P3_112,id:mp-29796} |
| RD_204552616172_000 | computation | Reference Data From Materials Project: {formula:MgH12(SO6)2,spaceGroup:P-1,id:mp-721342} |
| RD_204582857208_000 | computation | Reference Data From Materials Project: {formula:NaMgBO3,spaceGroup:C2/c,id:mp-561536} |
| RD_204587405947_000 | computation | Reference Data From Materials Project: {formula:Bi3NF6,spaceGroup:Pcam,id:mp-28946} |
| RD_204608823710_000 | computation | Reference Data From Materials Project: {formula:BaScIr,spaceGroup:F-43m,id:mp-631492} |
| RD_204633953338_000 | computation | Reference Data From Materials Project: {formula:Sn2OF5,spaceGroup:C2/m,id:mp-29590} |
| RD_204637109751_000 | computation | Reference Data From Materials Project: {formula:ThAu3,spaceGroup:P6_3/mmc,id:mp-865180} |
| RD_204638192455_000 | computation | Reference Data From Materials Project: {formula:Yb4As3,spaceGroup:I-43d,id:mp-1098} |
| RD_204670847394_000 | computation | Reference Data From Materials Project: {formula:K(In3Au2)2,spaceGroup:P-6m2,id:mp-567545} |
| RD_204690540771_000 | computation | Reference Data From Materials Project: {formula:Cu2O,spaceGroup:Pn-3m,id:mp-361} |
| RD_204709619978_000 | computation | Reference Data From Materials Project: {formula:Li2CrF4,spaceGroup:Pm,id:mp-764423} |
| RD_204733686797_000 | computation | Reference Data From Materials Project: {formula:LiCo(CO3)2,spaceGroup:R-3,id:mp-769645} |
| RD_204742117099_000 | computation | Reference Data From Materials Project: {formula:TiInCo2,spaceGroup:Fm-3m,id:mp-865548} |
| RD_204764675788_000 | computation | Reference Data From Materials Project: {formula:Li7Fe3O8,spaceGroup:P-1,id:mp-771503} |
| RD_204766399602_000 | computation | Reference Data From Materials Project: {formula:La2Mo2O9,spaceGroup:P1,id:mp-705680} |
| RD_204807132465_000 | computation | Reference Data From Materials Project: {formula:P2Pb(XeF6)3,spaceGroup:C2/m,id:mp-558403} |
| RD_204807440778_000 | computation | Reference Data From Materials Project: {formula:Ce3Ni2Sn7,spaceGroup:Cmmm,id:mp-510126} |
| RD_204816990407_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_204822372745_000 | computation | Reference Data From Materials Project: {formula:Ba3TiNb4O15,spaceGroup:P4bm,id:mp-557072} |
| RD_204834939396_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P-3m1,id:mp-567567} |
| RD_204838493862_000 | computation | Reference Data From Materials Project: {formula:CeF3,spaceGroup:P6_3/mmc,id:mp-557720} |
| RD_204852726530_000 | computation | Reference Data From Materials Project: {formula:BaAl2O4,spaceGroup:P6_322,id:mp-3828} |
| RD_204857977820_000 | computation | Reference Data From Materials Project: {formula:Yb3Ge5,spaceGroup:P-62m,id:mp-767} |
| RD_204861352937_000 | computation | Reference Data From Materials Project: {formula:RbC10,spaceGroup:Im3,id:mp-16975} |
| RD_204862522134_000 | computation | Reference Data From Materials Project: {formula:Er2Ru2O7,spaceGroup:Fd-3m,id:mp-30902} |
| RD_204870656358_000 | computation | Reference Data From Materials Project: {formula:Na2Al2S3(Cl4O3)2,spaceGroup:P2_1/c,id:mp-648140} |
| RD_204892412690_000 | computation | O in AFLOW crystal prototype A_mC4_12_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_204895780858_000 | computation | Reference Data From Materials Project: {formula:Sr2NF,spaceGroup:Ccmm,id:mp-531195} |
| RD_204906344705_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3(PO4)4,spaceGroup:Pc,id:mp-762574} |
| RD_204913576360_000 | computation | Reference Data From Materials Project: {formula:H12Pd(I2N)4,spaceGroup:P2_1/m,id:mp-721713} |
| RD_204930343999_000 | computation | Reference Data From Materials Project: {formula:MnSiRh,spaceGroup:Pmnb,id:mp-22565} |
| RD_204936034726_000 | computation | Reference Data From Materials Project: {formula:K2Be2PbF8,spaceGroup:R-3m,id:mp-7385} |
| RD_204946919001_000 | computation | Reference Data From Materials Project: {formula:NdMg,spaceGroup:Pm-3m,id:mp-1327} |
| RD_204972632509_000 | computation | AlV in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_204990686181_000 | computation | Reference Data From Materials Project: {formula:BaZrNi,spaceGroup:F-43m,id:mp-631542} |
| RD_205017945301_000 | computation | Reference Data From Materials Project: {formula:Cs(CoSe)2,spaceGroup:I4/mmm,id:mp-571343} |
| RD_205033844920_000 | computation | Reference Data From Materials Project: {formula:Tb(MnSn)6,spaceGroup:P6/mmm,id:mp-20780} |
| RD_205036320516_000 | computation | Reference Data From Materials Project: {formula:Na2SnO3,spaceGroup:Fddd,id:mp-754848} |
| RD_205068142452_000 | computation | Reference Data From Materials Project: {formula:NaH3(CO2)2,spaceGroup:P-1,id:mp-738668} |
| RD_205068327005_000 | computation | Reference Data From Materials Project: {formula:CsIO4,spaceGroup:Pnma,id:mp-23489} |
| RD_205089980870_000 | computation | Reference Data From Materials Project: {formula:Tm2TlAg,spaceGroup:Fm-3m,id:mp-866120} |
| RD_205097789705_000 | computation | Reference Data From Materials Project: {formula:Dy2Mg,spaceGroup:Cmcm,id:mp-864888} |
| RD_205102393930_000 | computation | Reference Data From Materials Project: {formula:Sr2Cu2O5,spaceGroup:Pmcb,id:mp-21129} |
| RD_205122687940_000 | computation | Reference Data From Materials Project: {formula:Al2S3,spaceGroup:P1,id:mp-643430} |
| RD_205126920138_000 | computation | Reference Data From Materials Project: {formula:LiV(SO4)3,spaceGroup:P-1,id:mp-764393} |
| RD_205129353151_000 | computation | Reference Data From Materials Project: {formula:Pr8Ga3Co,spaceGroup:P6_3mc,id:mp-504742} |
| RD_205145540331_000 | computation | Reference Data From Materials Project: {formula:Sn2N2O,spaceGroup:P1,id:mp-773831} |
| RD_205147152727_000 | computation | Reference Data From Materials Project: {formula:MnCo3O8,spaceGroup:P6_3mc,id:mp-761588} |
| RD_205153704872_000 | computation | Reference Data From Materials Project: {formula:La3Co3O8,spaceGroup:P2_1,id:mp-541599} |
| RD_205174025309_000 | computation | Reference Data From Materials Project: {formula:PrGeBO5,spaceGroup:P3_1,id:mp-559590} |
| RD_205176918211_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_205177212810_000 | computation | Reference Data From Materials Project: {formula:Yb2Tl,spaceGroup:Pmnb,id:mp-569605} |
| RD_205199910002_000 | computation | HN in AFLOW crystal prototype AB3_mC64_9_4a_12a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_205206566089_000 | computation | FeSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_205255753211_000 | computation | Reference Data From Materials Project: {formula:LiCu3(CO3)3,spaceGroup:Pm,id:mp-758450} |
| RD_205265656311_000 | computation | Reference Data From Materials Project: {formula:MnSbSe2I,spaceGroup:C2/m,id:mp-570268} |
| RD_205268521926_000 | computation | Reference Data From Materials Project: {formula:Al39Fe7Cu24,spaceGroup:Pm3,id:mp-31403} |
| RD_205271253488_000 | computation | Reference Data From Materials Project: {formula:NO2,spaceGroup:I2_13,id:mp-608071} |
| RD_205271618176_000 | computation | Reference Data From Materials Project: {formula:Ni3Sn(PO4)4,spaceGroup:Pm,id:mp-774257} |
| RD_205272294210_000 | computation | Reference Data From Materials Project: {formula:Ca2TiSiO6,spaceGroup:Fm-3m,id:mp-9413} |
| RD_205296773937_000 | computation | Reference Data From Materials Project: {formula:Li5V5O12,spaceGroup:P1,id:mp-762939} |
| RD_205302673599_000 | computation | OZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_205307757296_000 | computation | Reference Data From Materials Project: {formula:Cs2NaAl3F12,spaceGroup:R-3m,id:mp-12309} |
| RD_205319062347_000 | computation | Reference Data From Materials Project: {formula:Ga2RuRh,spaceGroup:Fm-3m,id:mp-867292} |
| RD_205328789184_000 | computation | Reference Data From Materials Project: {formula:Li2CdPd,spaceGroup:Fm-3m,id:mp-865582} |
| RD_205354314655_000 | computation | Reference Data From Materials Project: {formula:Li3(FeO2)4,spaceGroup:P1,id:mp-763689} |
| RD_205354516501_000 | computation | Reference Data From Materials Project: {formula:Na2LiFePCO7,spaceGroup:P1,id:mp-773705} |
| RD_205361093037_000 | computation | Reference Data From Materials Project: {formula:Hf(BH4)4,spaceGroup:P-43m,id:mp-28040} |
| RD_205371656884_000 | computation | Reference Data From Materials Project: {formula:NaLiV2O6,spaceGroup:C2/c,id:mp-566164} |
| RD_205381039726_000 | computation | Reference Data From Materials Project: {formula:PmNaTe2,spaceGroup:Fm-3m,id:mp-862945} |
| RD_205421430771_000 | computation | Reference Data From Materials Project: {formula:CoCO3,spaceGroup:R-3c,id:mp-24854} |
| RD_205468581946_000 | computation | Reference Data From Materials Project: {formula:Ba2Nd(CuO2)3,spaceGroup:P4/mmm,id:mp-614981} |
| RD_205476914401_000 | computation | Reference Data From Materials Project: {formula:Cu3OF5,spaceGroup:Pc,id:mp-754878} |
| RD_205480002754_000 | computation | Reference Data From Materials Project: {formula:LiBePd2,spaceGroup:Fm-3m,id:mp-862312} |
| RD_205481813648_000 | computation | Reference Data From Materials Project: {formula:Tm2Zr8O19,spaceGroup:P-4m2,id:mp-676820} |
| RD_205483763345_000 | computation | Reference Data From Materials Project: {formula:NbSiPt,spaceGroup:Pmnb,id:mp-10469} |
| RD_205484625402_000 | computation | Reference Data From Materials Project: {formula:ZnSeO3,spaceGroup:Pbnm,id:mp-4682} |
| RD_205496903252_000 | computation | Reference Data From Materials Project: {formula:BaBr2,spaceGroup:Pmnb,id:mp-27456} |
| RD_205513715397_000 | computation | Reference Data From Materials Project: {formula:AlOs,spaceGroup:Pm-3m,id:mp-875} |
| RD_205516162949_000 | computation | Reference Data From Materials Project: {formula:Na4SnTe4,spaceGroup:P2_12_12_1,id:mp-28108} |
| RD_205522883677_000 | computation | Reference Data From Materials Project: {formula:UCo4Sn,spaceGroup:F-43m,id:mp-13018} |
| RD_205548395649_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:P4_322,id:mp-767794} |
| RD_205551501459_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_073127623215_000 and ClusterEnergyAndForces_4atom_Si__TE_073127623215_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_205553496863_000 | computation | Reference Data From Materials Project: {formula:LiV2P4(HO8)2,spaceGroup:P2_1,id:mp-779883} |
| RD_205556791621_000 | computation | Reference Data From Materials Project: {formula:Mo9O26,spaceGroup:P-1,id:mp-640818} |
| RD_205557716151_000 | computation | Reference Data From Materials Project: {formula:Li24Mn5Cr7O36,spaceGroup:P1,id:mp-779388} |
| RD_205566163572_000 | computation | Reference Data From Materials Project: {formula:K2Mn(NbCl3)6,spaceGroup:R-3,id:mp-570972} |
| RD_205573997437_000 | computation | Reference Data From Materials Project: {formula:CoN,spaceGroup:F-43m,id:mp-448} |
| RD_205602992598_000 | computation | Reference Data From Materials Project: {formula:GdOs2,spaceGroup:P6_3/mmc,id:mp-510184} |
| RD_205625868137_000 | computation | Reference Data From Materials Project: {formula:Li24Mn5Cr7O36,spaceGroup:P1,id:mp-770300} |
| RD_205638777131_000 | computation | Reference Data From Materials Project: {formula:CsCd13,spaceGroup:Fm-3c,id:mp-1713} |
| RD_205641971999_000 | computation | Reference Data From Materials Project: {formula:BaH16C4S4(NO5)2,spaceGroup:P2_1/c,id:mp-556567} |
| RD_205653020054_000 | computation | Reference Data From Materials Project: {formula:SrAcHg2,spaceGroup:Fm-3m,id:mp-867925} |
| RD_205665484245_000 | computation | Reference Data From Materials Project: {formula:Yb3KF10,spaceGroup:P6_3mc,id:mp-616260} |
| RD_205676498216_000 | computation | Reference Data From Materials Project: {formula:KNb8O14,spaceGroup:Pmcb,id:mp-22826} |
| RD_205691433978_000 | computation | Reference Data From Materials Project: {formula:DyCu5,spaceGroup:F-43m,id:mp-30578} |
| RD_205720772495_000 | computation | Reference Data From Materials Project: {formula:Sr2CoWO6,spaceGroup:P2_1/c,id:mp-19207} |
| RD_205726366146_000 | computation | Reference Data From Materials Project: {formula:RhF3,spaceGroup:P321,id:mp-21208} |
| RD_205732906829_000 | computation | Reference Data From Materials Project: {formula:UAl4Co,spaceGroup:P-62m,id:mp-30914} |
| RD_205743051209_000 | computation | Reference Data From Materials Project: {formula:Na2PdCl4,spaceGroup:P4/ncc,id:mp-29359} |
| RD_205769556749_000 | computation | Reference Data From Materials Project: {formula:SmYMg2,spaceGroup:Fm-3m,id:mp-867861} |
| RD_205770388034_000 | computation | Reference Data From Materials Project: {formula:Cs2MnFe(CN)6,spaceGroup:Fm-3m,id:mp-640345} |
| RD_205770789499_000 | computation | Reference Data From Materials Project: {formula:NpP,spaceGroup:Fm-3m,id:mp-10108} |
| RD_205783065271_000 | computation | Reference Data From Materials Project: {formula:SrPt2,spaceGroup:Fd-3m,id:mp-1349} |
| RD_205787210210_000 | computation | Au in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_205795616811_000 | computation | Reference Data From Materials Project: {formula:Ag5(PbO3)2,spaceGroup:P31m,id:mp-555565} |
| RD_205797952459_000 | computation | Reference Data From Materials Project: {formula:NiTe2,spaceGroup:P-3m1,id:mp-2578} |
| RD_205800658911_000 | computation | Reference Data From Materials Project: {formula:Y2TeO6,spaceGroup:C2/c,id:mp-768519} |
| RD_205811632286_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763166} |
| RD_205814328742_000 | computation | Reference Data From Materials Project: {formula:K2Ge4O9,spaceGroup:P-3c1,id:mp-560875} |
| RD_205819523023_000 | computation | Reference Data From Materials Project: {formula:Li2AgSn,spaceGroup:Fm-3m,id:mp-30350} |
| RD_205825436925_000 | computation | Reference Data From Materials Project: {formula:LiFeOF2,spaceGroup:P1,id:mp-781596} |
| RD_205826163480_000 | computation | Reference Data From Materials Project: {formula:Ca2BClO3,spaceGroup:P2_1/c,id:mp-554263} |
| RD_205836678319_000 | computation | Reference Data From Materials Project: {formula:TmBi,spaceGroup:Fm-3m,id:mp-23234} |
| RD_205859115625_000 | computation | Reference Data From Materials Project: {formula:Hg,spaceGroup:C2/m,id:mp-569360} |
| RD_205862550809_000 | computation | LiS in AFLOW crystal prototype A2B_oP12_62_2c_c (Cotunnite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_205864546668_000 | computation | Reference Data From Materials Project: {formula:Ca(BO2)2,spaceGroup:Pc2_1n,id:mp-556826} |
| RD_205879582142_000 | computation | Reference Data From Materials Project: {formula:PH6NO4,spaceGroup:P2_12_12_1,id:mp-604120} |
| RD_205880727670_000 | computation | Reference Data From Materials Project: {formula:ZrCuH8C2NCl6,spaceGroup:P2_1/c,id:mp-569292} |
| RD_205892923900_000 | computation | Reference Data From Materials Project: {formula:Ni3OF5,spaceGroup:Pn2_1m,id:mp-765690} |
| RD_205904963682_000 | computation | Reference Data From Materials Project: {formula:CaC2,spaceGroup:Pmnn,id:mp-684668} |
| RD_205916748690_000 | computation | Reference Data From Materials Project: {formula:LiCuF3,spaceGroup:P6_122,id:mp-761897} |
| RD_205924902975_000 | computation | Reference Data From Materials Project: {formula:CsB(CF4)2,spaceGroup:P2_1/m,id:mp-505375} |
| RD_205927025984_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_205974087720_000 | computation | Reference Data From Materials Project: {formula:ThSe,spaceGroup:Fm-3m,id:mp-2183} |
| RD_205992685009_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Fe2P2(CO7)2,spaceGroup:P1,id:mp-771438} |
| RD_206003426413_000 | computation | Reference Data From Materials Project: {formula:LiBO2,spaceGroup:I-42d,id:mp-14232} |
| RD_206003957580_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:P-1,id:mp-763939} |
| RD_206037879352_000 | computation | Reference Data From Materials Project: {formula:Mg(SbO2)2,spaceGroup:P4_2/mbc,id:mp-27219} |
| RD_206045302971_000 | computation | Reference Data From Materials Project: {formula:Si2CuP3,spaceGroup:Cm,id:mp-674984} |
| RD_206046774930_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_206072503229_000 | computation | Reference Data From Materials Project: {formula:LiCoBO3,spaceGroup:Cc,id:mp-766795} |
| RD_206077993911_000 | computation | Reference Data From Materials Project: {formula:Ba2In2O5,spaceGroup:C2/c,id:mp-752827} |
| RD_206113796832_000 | computation | Se in AFLOW crystal prototype A_cF24_227_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_206129722932_000 | computation | Reference Data From Materials Project: {formula:CeOs2,spaceGroup:Fd-3m,id:mp-2098} |
| RD_206190485539_000 | computation | Hg in AFLOW crystal prototype A_hP3_191_ad. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_206197041805_000 | computation | Reference Data From Materials Project: {formula:Rb2P3,spaceGroup:Fmmm,id:mp-2079} |
| RD_206198609591_000 | computation | OZn in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_206200021681_000 | computation | Reference Data From Materials Project: {formula:Pb2SO5,spaceGroup:C2/m,id:mp-555153} |
| RD_206210516224_000 | computation | Reference Data From Materials Project: {formula:TiRh3,spaceGroup:Pm-3m,id:mp-1152} |
| RD_206212499706_000 | computation | Reference Data From Materials Project: {formula:La8Cu3O16,spaceGroup:P1,id:mp-776310} |
| RD_206221733883_000 | computation | Reference Data From Materials Project: {formula:KVP2O7,spaceGroup:P2_1/c,id:mp-25170} |
| RD_206231840571_000 | computation | Reference Data From Materials Project: {formula:TmAlRh,spaceGroup:Pmnb,id:mp-568685} |
| RD_206243273606_000 | computation | Reference Data From Materials Project: {formula:LiV4O5F7,spaceGroup:P1,id:mp-777719} |
| RD_206245565429_000 | computation | Reference Data From Materials Project: {formula:HoAl4Ni,spaceGroup:Ccmm,id:mp-16504} |
| RD_206251613459_000 | computation | Reference Data From Materials Project: {formula:Na5Fe3F14,spaceGroup:P2_1/c,id:mp-566089} |
| RD_206257147934_000 | computation | Reference Data From Materials Project: {formula:Na4TiP2O9,spaceGroup:P2/c,id:mp-680756} |
| RD_206274763568_000 | computation | Reference Data From Materials Project: {formula:KUP(H2O3)3,spaceGroup:P2_1cn,id:mp-721081} |
| RD_206319512998_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3MnO8,spaceGroup:P4_332,id:mp-775392} |
| RD_206334206364_000 | computation | Reference Data From Materials Project: {formula:Mg2H6Ru,spaceGroup:Fm-3m,id:mp-697030} |
| RD_206343780527_000 | computation | Reference Data From Materials Project: {formula:Cu2Hg2SF6,spaceGroup:Fd-3m,id:mp-6820} |
| RD_206352665331_000 | computation | Reference Data From Materials Project: {formula:LaSi2Ru3,spaceGroup:P6_3/mcm,id:mp-29240} |
| RD_206354634158_000 | computation | Reference Data From Materials Project: {formula:K4GaAu8,spaceGroup:C2/m,id:mp-31484} |
| RD_206357024857_000 | computation | Reference Data From Materials Project: {formula:K4Zr6CBr18,spaceGroup:P-1,id:mp-627575} |
| RD_206359140818_000 | computation | Reference Data From Materials Project: {formula:K2NiP2O7,spaceGroup:P2_1,id:mp-579930} |
| RD_206365171538_000 | computation | Reference Data From Materials Project: {formula:Mn2Hg2O7,spaceGroup:Fd-3m,id:mp-769891} |
| RD_206376592289_000 | computation | Reference Data From Materials Project: {formula:GdTa3O9,spaceGroup:C2/m,id:mp-769649} |
| RD_206391252294_000 | computation | Reference Data From Materials Project: {formula:Rb6C5,spaceGroup:P-62m,id:mp-33056} |
| RD_206403883047_000 | computation | Reference Data From Materials Project: {formula:Th(MoO4)2,spaceGroup:Pcab,id:mp-19683} |
| RD_206422714758_000 | computation | Reference Data From Materials Project: {formula:V3Pb,spaceGroup:Pm-3n,id:mp-30830} |
| RD_206430069777_000 | computation | Reference Data From Materials Project: {formula:Ba4In2O7,spaceGroup:Cmcm,id:mp-757745} |
| RD_206450946698_000 | computation | Reference Data From Materials Project: {formula:CuAgO2,spaceGroup:C2/m,id:mp-7237} |
| RD_206457959909_000 | computation | Reference Data From Materials Project: {formula:RhSe2,spaceGroup:Pa3,id:mp-983} |
| RD_206465600082_000 | computation | Reference Data From Materials Project: {formula:Li3Nd3(TeO6)2,spaceGroup:Ia-3d,id:mp-677627} |
| RD_206477035126_000 | computation | Reference Data From Materials Project: {formula:P3Ir,spaceGroup:Im3,id:mp-13853} |
| RD_206478998683_000 | computation | Reference Data From Materials Project: {formula:Ti4MnBi2,spaceGroup:I4/mcm,id:mp-569743} |
| RD_206491198335_000 | computation | Reference Data From Materials Project: {formula:YbPmAg2,spaceGroup:Fm-3m,id:mp-865896} |
| RD_206493300377_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(Si2O5)3,spaceGroup:P-62c,id:mp-775349} |
| RD_206496252931_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P-1,id:mp-775343} |
| RD_206498157370_000 | computation | Reference Data From Materials Project: {formula:KTm2Cu3Se5,spaceGroup:Cmcm,id:mp-865972} |
| RD_206514831104_000 | computation | Reference Data From Materials Project: {formula:LiMn3(OF3)2,spaceGroup:P2_1/c,id:mp-767084} |
| RD_206517361070_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-680055} |
| RD_206523725487_000 | computation | Reference Data From Materials Project: {formula:Sr3W2O9,spaceGroup:P2_1/m,id:mp-772582} |
| RD_206563581916_000 | computation | Reference Data From Materials Project: {formula:NaInO2,spaceGroup:R-3m,id:mp-5175} |
| RD_206577426308_000 | computation | AgO in AFLOW crystal prototype A2B3_cP10_224_b_d (metal-oxide; Ag2O3, ICSD #15999). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_206595097582_000 | computation | Reference Data From Materials Project: {formula:UP3,spaceGroup:P6_3/mmc,id:mp-865428} |
| RD_206646444583_000 | computation | Mg in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_206647425829_000 | computation | Reference Data From Materials Project: {formula:Lu(HO)3,spaceGroup:P6_3/m,id:mp-755902} |
| RD_206662195063_000 | computation | Reference Data From Materials Project: {formula:LiFeB2O5,spaceGroup:C2/c,id:mp-774231} |
| RD_206692416709_000 | computation | Reference Data From Materials Project: {formula:Li5Cu3F14,spaceGroup:P4/mnc,id:mp-760811} |
| RD_206697414239_000 | computation | Reference Data From Materials Project: {formula:Li2H2Pt,spaceGroup:Immm,id:mp-644136} |
| RD_206697434106_000 | computation | Reference Data From Materials Project: {formula:Ca14MnP11,spaceGroup:Ic2a,id:mp-532160} |
| RD_206703007737_000 | computation | Reference Data From Materials Project: {formula:V3(P3O10)2,spaceGroup:C2ce,id:mp-32524} |
| RD_206760960150_000 | computation | Reference Data From Materials Project: {formula:Na5Cr2P(CO4)4,spaceGroup:C2/c,id:mp-777120} |
| RD_206782305032_000 | computation | Reference Data From Materials Project: {formula:Na2CdH4(SeO5)2,spaceGroup:P2_1/c,id:mp-697888} |
| RD_206792250371_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_827849586878_000 and ClusterEnergyAndForces_6atom_Si__TE_827849586878_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_206798740410_000 | computation | Reference Data From Materials Project: {formula:Pr5AgSe8,spaceGroup:I-4,id:mp-35264} |
| RD_206802839550_000 | computation | Reference Data From Materials Project: {formula:CsNb2PS10,spaceGroup:Pc,id:mp-641699} |
| RD_206805708550_000 | computation | Reference Data From Materials Project: {formula:BaYFeCuO5,spaceGroup:P4mm,id:mp-505589} |
| RD_206806291470_000 | computation | Reference Data From Materials Project: {formula:Li6AlFeO6,spaceGroup:P-31c,id:mp-779415} |
| RD_206811696101_000 | computation | FeTi in AFLOW crystal prototype A2B_oC24_63_acg_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_206812828059_000 | computation | Reference Data From Materials Project: {formula:Li2CuF4,spaceGroup:Cmmm,id:mp-752843} |
| RD_206819252580_000 | computation | Reference Data From Materials Project: {formula:Ba2CaI6,spaceGroup:P-31m,id:mp-753345} |
| RD_206824913690_000 | computation | AuCd 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_206841329570_000 | computation | Reference Data From Materials Project: {formula:Li10Sn(PSe6)2,spaceGroup:P1,id:mp-721252} |
| RD_206872142624_000 | computation | Reference Data From Materials Project: {formula:GaAg(PSe3)2,spaceGroup:P-31c,id:mp-7008} |
| RD_206886482071_000 | computation | Reference Data From Materials Project: {formula:LiV9O22,spaceGroup:P2_1/m,id:mp-767268} |
| RD_206903967616_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4/nbm,id:mp-638038} |
| RD_206928876761_000 | computation | Reference Data From Materials Project: {formula:K4Zr3Mn(PO4)6,spaceGroup:P2_1,id:mp-704534} |
| RD_206933324318_000 | computation | Reference Data From Materials Project: {formula:ZrTiF6,spaceGroup:Fm-3m,id:mp-16548} |
| RD_206933889298_000 | computation | Reference Data From Materials Project: {formula:Li8FeS6,spaceGroup:P6_3cm,id:mp-768400} |
| RD_206949886772_000 | computation | Reference Data From Materials Project: {formula:CaNdTiMnO6,spaceGroup:Pc,id:mp-41742} |
| RD_206967738515_000 | computation | Reference Data From Materials Project: {formula:Cr3Si,spaceGroup:Pm-3n,id:mp-729} |
| RD_206970356721_000 | computation | AlPt in AFLOW crystal prototype A3B5_oP16_55_ah_cgh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_206986402336_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ia-3d,id:mp-559829} |
| RD_206999046325_000 | computation | AuCd 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_207020582758_000 | computation | Reference Data From Materials Project: {formula:TbBe13,spaceGroup:Fm-3c,id:mp-12615} |
| RD_207038640269_000 | computation | Reference Data From Materials Project: {formula:Fe5(OF4)2,spaceGroup:P2_1/c,id:mp-778823} |
| RD_207054400693_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:Pmcn,id:mp-9173} |
| RD_207065769377_000 | computation | Reference Data From Materials Project: {formula:LiHo2Ru,spaceGroup:Fm-3m,id:mp-865959} |
| RD_207067776279_000 | computation | MgSn in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_207117672596_000 | computation | Reference Data From Materials Project: {formula:NaNb2O4,spaceGroup:Pbcm,id:mp-760991} |
| RD_207130493112_000 | computation | Reference Data From Materials Project: {formula:In2O3,spaceGroup:Ia3,id:mp-22598} |
| RD_207134882438_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_207136445433_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_207150292219_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_207150328093_000 | computation | Reference Data From Materials Project: {formula:AlAs,spaceGroup:P6_3mc,id:mp-8881} |
| RD_207172957134_000 | computation | Reference Data From Materials Project: {formula:NbC,spaceGroup:Fm-3m,id:mp-910} |
| RD_207191645685_000 | computation | Reference Data From Materials Project: {formula:LiCoPHO5,spaceGroup:P-1,id:mp-770053} |
| RD_207199733730_000 | computation | Reference Data From Materials Project: {formula:TaTe4Ir,spaceGroup:Pmn2_1,id:mp-17287} |
| RD_207200600329_000 | computation | Reference Data From Materials Project: {formula:YbPd2Au,spaceGroup:Fm-3m,id:mp-865815} |
| RD_207207646635_000 | computation | Reference Data From Materials Project: {formula:NaGdGeO4,spaceGroup:Pcmn,id:mp-18547} |
| RD_207212624629_000 | computation | Reference Data From Materials Project: {formula:Li14Co2S9,spaceGroup:P-3,id:mp-768268} |
| RD_207228953954_000 | computation | Reference Data From Materials Project: {formula:Y11(Ni10C)6,spaceGroup:Im-3m,id:mp-570148} |
| RD_207233342575_000 | computation | Reference Data From Materials Project: {formula:Sc2InAg,spaceGroup:Fm-3m,id:mp-862337} |
| RD_207280187218_000 | computation | Reference Data From Materials Project: {formula:ZrSi,spaceGroup:Cmcm,id:mp-11322} |
| RD_207295175093_000 | computation | Reference Data From Materials Project: {formula:La3ReO8,spaceGroup:Ccmm,id:mp-28121} |
| RD_207297006491_000 | computation | Reference Data From Materials Project: {formula:Na3Bi(PO4)2,spaceGroup:P2_1/c,id:mp-561083} |
| RD_207309762402_000 | computation | Reference Data From Materials Project: {formula:Na2NbAsO6,spaceGroup:C2/c,id:mp-559968} |
| RD_207313074685_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:P2_1,id:mp-849493} |
| RD_207424210894_000 | computation | Reference Data From Materials Project: {formula:Si2Mo,spaceGroup:P6_222,id:mp-8938} |
| RD_207433950116_000 | computation | Reference Data From Materials Project: {formula:Ho(HO)3,spaceGroup:P6_3/m,id:mp-24075} |
| RD_207437237376_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_207448225112_000 | computation | Reference Data From Materials Project: {formula:Ba2MnS3,spaceGroup:Pmnb,id:mp-18445} |
| RD_207455444624_000 | computation | Reference Data From Materials Project: {formula:LuBi,spaceGroup:Fm-3m,id:mp-568059} |
| RD_207468324208_000 | computation | Reference Data From Materials Project: {formula:Nb3In,spaceGroup:Pm-3n,id:mp-22060} |
| RD_207509152221_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_040266684275_000 and ClusterEnergyAndForces_5atom_Si__TE_040266684275_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_207531847629_000 | computation | OP in AFLOW crystal prototype A2B_mC48_15_2e3f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_207535860421_000 | computation | Reference Data From Materials Project: {formula:K3W2Cl9,spaceGroup:P6_3/m,id:mp-27506} |
| RD_207558807413_000 | computation | Reference Data From Materials Project: {formula:NaPt2Se3,spaceGroup:P6_3mc,id:mp-28987} |
| RD_207561244496_000 | computation | Reference Data From Materials Project: {formula:NdTe2Se,spaceGroup:Ccmm,id:mp-4437} |
| RD_207564766042_000 | computation | SZn in AFLOW crystal prototype AB_hP36_156_8a5b5c_8a5b5c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_207565260734_000 | computation | Reference Data From Materials Project: {formula:HoNiSn,spaceGroup:Pmnb,id:mp-31176} |
| RD_207572550652_000 | computation | Reference Data From Materials Project: {formula:Sc(IO3)3,spaceGroup:R-3,id:mp-30002} |
| RD_207577032136_000 | computation | Reference Data From Materials Project: {formula:Na4V2O7,spaceGroup:C2/c,id:mp-648893} |
| RD_207583575541_000 | computation | Reference Data From Materials Project: {formula:Hf5ZnSb3,spaceGroup:P6_3/mcm,id:mp-9952} |
| RD_207595903900_000 | computation | Reference Data From Materials Project: {formula:ZrP2H4O9,spaceGroup:P2_1/c,id:mp-540737} |
| RD_207602768210_000 | computation | Reference Data From Materials Project: {formula:Hf6Fe16Si7,spaceGroup:Fm-3m,id:mp-640158} |
| RD_207644766555_000 | computation | Reference Data From Materials Project: {formula:Co8Te(AsO8)2,spaceGroup:Ccme,id:mp-699598} |
| RD_207645133445_000 | computation | Reference Data From Materials Project: {formula:ErAgSn,spaceGroup:P6_3mc,id:mp-569724} |
| RD_207646108367_000 | computation | Reference Data From Materials Project: {formula:ZrNCl,spaceGroup:R-3m,id:mp-568592} |
| RD_207670298828_000 | computation | Reference Data From Materials Project: {formula:HfI3,spaceGroup:P6_3/mcm,id:mp-568002} |
| RD_207690225548_000 | computation | Reference Data From Materials Project: {formula:Li2CrNi(PO4)2,spaceGroup:P2_1/m,id:mp-761997} |
| RD_207737565786_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3FeO8,spaceGroup:P-1,id:mp-770085} |
| RD_207738301467_000 | computation | Reference Data From Materials Project: {formula:MoP,spaceGroup:P-6m2,id:mp-219} |
| RD_207762613464_000 | computation | Reference Data From Materials Project: {formula:Eu(MnP)2,spaceGroup:P-3m1,id:mp-21474} |
| RD_207774632562_000 | computation | Reference Data From Materials Project: {formula:Ca(Al2Cu)4,spaceGroup:I4/mmm,id:mp-10877} |
| RD_207783467627_000 | computation | Reference Data From Materials Project: {formula:YSnRh2,spaceGroup:Fm-3m,id:mp-865518} |
| RD_207793003443_000 | computation | Reference Data From Materials Project: {formula:Sc2ZnPt,spaceGroup:Fm-3m,id:mp-862258} |
| RD_207807200937_000 | computation | CaSi in AFLOW crystal prototype AB2_hR3_166_a_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_207818439048_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(PO4)3,spaceGroup:C2/c,id:mp-32015} |
| RD_207823681141_000 | computation | Reference Data From Materials Project: {formula:Hf3(Cu2Ge)2,spaceGroup:P-62m,id:mp-10379} |
| RD_207866009249_000 | computation | Reference Data From Materials Project: {formula:CsU2O6,spaceGroup:Fd-3m,id:mp-7322} |
| RD_207870555448_000 | computation | Reference Data From Materials Project: {formula:U3CuO10,spaceGroup:P-1,id:mp-615420} |
| RD_207884282927_000 | computation | Reference Data From Materials Project: {formula:NiO,spaceGroup:Fm-3m,id:mp-19009} |
| RD_207888188670_000 | computation | Reference Data From Materials Project: {formula:As4S5,spaceGroup:P2_1/m,id:mp-502} |
| RD_207891144220_000 | computation | Reference Data From Materials Project: {formula:Li2FeCu(CN)6,spaceGroup:Fm-3m,id:mp-20484} |
| RD_207924104809_000 | computation | Reference Data From Materials Project: {formula:VCrO3,spaceGroup:P1,id:mp-775827} |
| RD_207927023398_000 | computation | Reference Data From Materials Project: {formula:HfFe2,spaceGroup:P6_3/mmc,id:mp-956096} |
| RD_207928622877_000 | computation | Reference Data From Materials Project: {formula:Dy5Si3B,spaceGroup:P6_3/mcm,id:mp-13237} |
| RD_207962733925_000 | computation | Reference Data From Materials Project: {formula:ZrN,spaceGroup:P6_3mc,id:mp-13126} |
| RD_207986209212_000 | computation | Reference Data From Materials Project: {formula:BaCrO3,spaceGroup:P6_3/mmc,id:mp-567113} |
| RD_207999501953_000 | computation | Reference Data From Materials Project: {formula:Ho2SiO5,spaceGroup:P2_1/c,id:mp-17065} |
| RD_208011793633_000 | computation | Reference Data From Materials Project: {formula:Li2CuPO4,spaceGroup:P2_1/c,id:mp-26875} |
| RD_208012406927_000 | computation | Reference Data From Materials Project: {formula:DyAu2,spaceGroup:I4/mmm,id:mp-11241} |
| RD_208017164758_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:Pbca,id:mp-761815} |
| RD_208018267736_000 | computation | Reference Data From Materials Project: {formula:NdRhO3,spaceGroup:Pbnm,id:mp-4582} |
| RD_208034850585_000 | computation | Reference Data From Materials Project: {formula:Li4Si3(NiO5)2,spaceGroup:C2/c,id:mp-766991} |
| RD_208046538591_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(PO4)2,spaceGroup:P2_1/c,id:mp-761521} |
| RD_208075181989_000 | computation | Reference Data From Materials Project: {formula:LuInPd2,spaceGroup:Fm-3m,id:mp-12129} |
| RD_208083955856_000 | computation | Reference Data From Materials Project: {formula:CdH6(SO4)4,spaceGroup:P2_1/c,id:mp-707251} |