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_643356917782_000 | computation | Reference Data From Materials Project: {formula:La2Se2O,spaceGroup:Pnma,id:mp-752418} |
| RD_643373111858_000 | computation | Reference Data From Materials Project: {formula:K2NaTlO3,spaceGroup:P2_1/c,id:mp-560950} |
| RD_643374421944_000 | computation | Reference Data From Materials Project: {formula:NbO2F,spaceGroup:C2/c,id:mp-35171} |
| RD_643382695176_000 | computation | Reference Data From Materials Project: {formula:Li8Fe(O2F)2,spaceGroup:P-1,id:mp-764500} |
| RD_643383516698_000 | computation | Reference Data From Materials Project: {formula:K2Mn(PS3)2,spaceGroup:P2_1/c,id:mp-542638} |
| RD_643387592327_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_643414176180_000 | computation | Br 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_643432507556_000 | computation | Reference Data From Materials Project: {formula:Co3B7IO13,spaceGroup:F-43c,id:mp-25675} |
| RD_643435034550_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Ni3(SbO8)2,spaceGroup:P1,id:mp-761969} |
| RD_643455927609_000 | computation | Reference Data From Materials Project: {formula:BaLi4,spaceGroup:P6_3/mmc,id:mp-210} |
| RD_643469039610_000 | computation | Reference Data From Materials Project: {formula:Ag2S,spaceGroup:P2_1/c,id:mp-610517} |
| RD_643476589414_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:P1,id:mp-770027} |
| RD_643484227803_000 | computation | Reference Data From Materials Project: {formula:GdH3,spaceGroup:P6_3/mmc,id:mp-24131} |
| RD_643485492011_000 | computation | Reference Data From Materials Project: {formula:Si2CuH18C9O2,spaceGroup:C2/c,id:mp-698318} |
| RD_643486278779_000 | computation | Reference Data From Materials Project: {formula:YbH3,spaceGroup:Fm-3m,id:mp-634930} |
| RD_643502753413_000 | computation | Reference Data From Materials Project: {formula:VHO3,spaceGroup:P1,id:mp-625457} |
| RD_643517978441_000 | computation | Reference Data From Materials Project: {formula:MnBe2,spaceGroup:P6_3/mmc,id:mp-11270} |
| RD_643521498590_000 | computation | Reference Data From Materials Project: {formula:H9C2(NO)3,spaceGroup:Pc2_1n,id:mp-583606} |
| RD_643542671813_000 | computation | Nb in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_643556744761_000 | computation | Reference Data From Materials Project: {formula:YbAsO4,spaceGroup:I4_1/amd,id:mp-12387} |
| RD_643558734396_000 | computation | Reference Data From Materials Project: {formula:Mn15O32,spaceGroup:C2/m,id:mp-777108} |
| RD_643560137202_000 | computation | Reference Data From Materials Project: {formula:KN3O4,spaceGroup:P2_1/c,id:mp-3768} |
| RD_643572175397_000 | computation | Reference Data From Materials Project: {formula:Mn9(PO4)8,spaceGroup:P-1,id:mp-704227} |
| RD_643574048843_000 | computation | Reference Data From Materials Project: {formula:Li2MnO2F,spaceGroup:Cmcm,id:mp-765953} |
| RD_643581123090_000 | computation | FeTi in AFLOW crystal prototype AB2_cF96_227_e_cf (NiTi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_643589077058_000 | computation | Reference Data From Materials Project: {formula:Li(CoO2)2,spaceGroup:R3m,id:mp-771219} |
| RD_643603831461_000 | computation | Reference Data From Materials Project: {formula:Co3C10ClO9,spaceGroup:P-1,id:mp-623047} |
| RD_643609845818_000 | computation | Reference Data From Materials Project: {formula:RbZn4(BO3)3,spaceGroup:P2/c,id:mp-542143} |
| RD_643611107048_000 | computation | Reference Data From Materials Project: {formula:TmSb(PbO3)2,spaceGroup:C2/c,id:mp-865526} |
| RD_643627543359_000 | computation | Reference Data From Materials Project: {formula:TbCu5,spaceGroup:P6/mmm,id:mp-11363} |
| RD_643627914160_000 | computation | Reference Data From Materials Project: {formula:Ba3Y2F12,spaceGroup:P2_1/c,id:mp-778086} |
| RD_643629507152_000 | computation | Reference Data From Materials Project: {formula:LiBiB2O5,spaceGroup:Pna2_1,id:mp-768776} |
| RD_643636434423_000 | computation | Reference Data From Materials Project: {formula:PrPt5,spaceGroup:P6/mmm,id:mp-1037} |
| RD_643640579619_000 | computation | Reference Data From Materials Project: {formula:Ba2Nd2Co4O11,spaceGroup:Pmmm,id:mp-24879} |
| RD_643643701721_000 | computation | Reference Data From Materials Project: {formula:LiV(TeO4)3,spaceGroup:P2,id:mp-766113} |
| RD_643659482216_000 | computation | Reference Data From Materials Project: {formula:CaAgBi,spaceGroup:P6_3mc,id:mp-568664} |
| RD_643687407035_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-764989} |
| RD_643704216293_000 | computation | Reference Data From Materials Project: {formula:Gd(SiPd)2,spaceGroup:I4/mmm,id:mp-19753} |
| RD_643704281585_000 | computation | Reference Data From Materials Project: {formula:Fe3N,spaceGroup:P6_322,id:mp-1804} |
| RD_643704433510_000 | computation | Reference Data From Materials Project: {formula:TaS3,spaceGroup:P2_1/m,id:mp-30527} |
| RD_643735248482_000 | computation | Reference Data From Materials Project: {formula:Sr7Al12O25,spaceGroup:R3,id:mp-685242} |
| RD_643760798659_000 | computation | Reference Data From Materials Project: {formula:K2H6PtC4N4O3,spaceGroup:Pbcn,id:mp-720283} |
| RD_643766607537_000 | computation | AlPt in AFLOW crystal prototype A21B8_tI116_88_a5f_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': 2} |
| RD_643768861361_000 | computation | Reference Data From Materials Project: {formula:GaH12N3(OF2)3,spaceGroup:P-1,id:mp-733840} |
| RD_643772049418_000 | computation | Reference Data From Materials Project: {formula:Li8Al3Si5,spaceGroup:P-43m,id:mp-30134} |
| RD_643772566049_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3TeO8,spaceGroup:P6_3mc,id:mp-765001} |
| RD_643780217921_000 | computation | Reference Data From Materials Project: {formula:CeTe3,spaceGroup:Ccmm,id:mp-571571} |
| RD_643802788191_000 | computation | Reference Data From Materials Project: {formula:LiPWO5,spaceGroup:P-1,id:mp-763520} |
| RD_643810792011_000 | computation | Reference Data From Materials Project: {formula:Ba4Ce2O7,spaceGroup:Cmce,id:mp-770465} |
| RD_643848939269_000 | computation | Reference Data From Materials Project: {formula:Li4TiCo3O8,spaceGroup:P1,id:mp-773265} |
| RD_643854356924_000 | computation | Reference Data From Materials Project: {formula:NaFeP3H7O13,spaceGroup:Pbcn,id:mp-744775} |
| RD_643880653221_000 | computation | Reference Data From Materials Project: {formula:Li2Fe5F17,spaceGroup:Cmcm,id:mp-853246} |
| RD_643883138142_000 | computation | Reference Data From Materials Project: {formula:VO2F,spaceGroup:P-1,id:mp-782680} |
| RD_643892650141_000 | computation | Reference Data From Materials Project: {formula:Na3SiBiBO7,spaceGroup:P2_1/m,id:mp-772711} |
| RD_643892983050_000 | computation | OSi in AFLOW crystal prototype A2B_oC24_20_abc_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_643919020846_000 | computation | Reference Data From Materials Project: {formula:NaFe(TeO3)2,spaceGroup:Pcab,id:mp-565956} |
| RD_643927035060_000 | computation | Reference Data From Materials Project: {formula:DyHoMg2,spaceGroup:Fm-3m,id:mp-862692} |
| RD_643940862872_000 | computation | Reference Data From Materials Project: {formula:LiTm2Tc,spaceGroup:Fm-3m,id:mp-862545} |
| RD_643947317353_000 | computation | Reference Data From Materials Project: {formula:Li2TiCo3O8,spaceGroup:C2,id:mp-762215} |
| RD_643955352586_000 | computation | Reference Data From Materials Project: {formula:GdSbPt,spaceGroup:F-43m,id:mp-11839} |
| RD_643981208434_000 | computation | Reference Data From Materials Project: {formula:PrI2,spaceGroup:F-43m,id:mp-569673} |
| RD_643985449247_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_643992107320_000 | computation | Reference Data From Materials Project: {formula:Sr2Mg3H10,spaceGroup:C2/m,id:mp-707440} |
| RD_644020917670_000 | computation | Reference Data From Materials Project: {formula:Nd(AsPd)2,spaceGroup:I4/mmm,id:mp-12060} |
| RD_644025457915_000 | computation | Reference Data From Materials Project: {formula:B10(Pb2O7)3,spaceGroup:P-1,id:mp-27184} |
| RD_644046461953_000 | computation | Reference Data From Materials Project: {formula:Ta2Zn4O9,spaceGroup:Pcan,id:mp-780506} |
| RD_644106478884_000 | computation | Reference Data From Materials Project: {formula:Sr2Li3NbN4,spaceGroup:Pmnn,id:mp-541568} |
| RD_644107988941_000 | computation | Reference Data From Materials Project: {formula:Rb2UCl5,spaceGroup:Pcmn,id:mp-28881} |
| RD_644123631535_000 | computation | Reference Data From Materials Project: {formula:RbYTe2,spaceGroup:P6_3/mmc,id:mp-16764} |
| RD_644126150174_000 | computation | Reference Data From Materials Project: {formula:La4Ti9(Si2O15)2,spaceGroup:C2/m,id:mp-560771} |
| RD_644152798242_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3(P2O7)2,spaceGroup:P-1,id:mp-697855} |
| RD_644180172163_000 | computation | Reference Data From Materials Project: {formula:NaNp2F9,spaceGroup:Pbnm,id:mp-27740} |
| RD_644180993779_000 | computation | Reference Data From Materials Project: {formula:Li2TiMnO4,spaceGroup:P2/m,id:mp-773340} |
| RD_644186368936_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_644196421278_000 | computation | Reference Data From Materials Project: {formula:AgC4N3,spaceGroup:I2cm,id:mp-29672} |
| RD_644221586212_000 | computation | Reference Data From Materials Project: {formula:UCl6,spaceGroup:P-3m1,id:mp-23250} |
| RD_644222084895_000 | computation | Reference Data From Materials Project: {formula:TiGaRh2,spaceGroup:Fm-3m,id:mp-866157} |
| RD_644226248129_000 | computation | Reference Data From Materials Project: {formula:Li2Si12(NiO6)5,spaceGroup:P-62c,id:mp-773694} |
| RD_644235378456_000 | computation | Reference Data From Materials Project: {formula:Ca2VFe4BiO12,spaceGroup:P-1,id:mp-705898} |
| RD_644237444205_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_644244038496_000 | computation | Reference Data From Materials Project: {formula:Yb4MgPd,spaceGroup:F-43m,id:mp-866208} |
| RD_644256536672_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_644263804315_000 | computation | Reference Data From Materials Project: {formula:Zr(MnGe)6,spaceGroup:P6/mmm,id:mp-22084} |
| RD_644267491203_000 | computation | Reference Data From Materials Project: {formula:DyI3,spaceGroup:P6_3/mmc,id:mp-865005} |
| RD_644275347611_000 | computation | CrNi in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_644301215735_000 | computation | Reference Data From Materials Project: {formula:ScRe4H8NO20,spaceGroup:P-4n2,id:mp-733822} |
| RD_644301251923_000 | computation | Reference Data From Materials Project: {formula:Co(Bi5O8)5,spaceGroup:P23,id:mp-761980} |
| RD_644310687136_000 | computation | Reference Data From Materials Project: {formula:TiCu(PO4)2,spaceGroup:R3,id:mp-756467} |
| RD_644319182142_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2(PO4)3,spaceGroup:C2/c,id:mp-31718} |
| RD_644333508259_000 | computation | Reference Data From Materials Project: {formula:PH9C(NO)4,spaceGroup:P-1,id:mp-555108} |
| RD_644337117455_000 | computation | MoS in AFLOW crystal prototype A3B4_hR14_148_f_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_644343314683_000 | computation | Reference Data From Materials Project: {formula:K2Fe2(SO4)3,spaceGroup:P2_13,id:mp-944271} |
| RD_644353184845_000 | computation | Reference Data From Materials Project: {formula:Hf2Si4Ni3,spaceGroup:Ccme,id:mp-14589} |
| RD_644356658159_000 | computation | Reference Data From Materials Project: {formula:LaAl4Co,spaceGroup:Pmcm,id:mp-12274} |
| RD_644362153919_000 | computation | Reference Data From Materials Project: {formula:Fe6O5F7,spaceGroup:Cm2m,id:mp-778637} |
| RD_644375276767_000 | computation | Reference Data From Materials Project: {formula:SrCa2I6,spaceGroup:P-31m,id:mp-754517} |
| RD_644380684030_000 | computation | Reference Data From Materials Project: {formula:Na2UF6,spaceGroup:C2/c,id:mp-676341} |
| RD_644386126051_000 | computation | Reference Data From Materials Project: {formula:Li2VF6,spaceGroup:P-3m1,id:mp-764434} |
| RD_644407389397_000 | computation | Reference Data From Materials Project: {formula:In2(Ni7P2)3,spaceGroup:Fm-3m,id:mp-21683} |
| RD_644430130176_000 | computation | Reference Data From Materials Project: {formula:YGe3,spaceGroup:Cmcm,id:mp-29772} |
| RD_644459449994_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pc,id:mp-553881} |
| RD_644469952081_000 | computation | Reference Data From Materials Project: {formula:TiFeSb,spaceGroup:F-43m,id:mp-10755} |
| RD_644484279761_000 | computation | Reference Data From Materials Project: {formula:SrCu5,spaceGroup:P6/mmm,id:mp-2726} |
| RD_644495273854_000 | computation | Reference Data From Materials Project: {formula:Sc2ZnTc,spaceGroup:Fm-3m,id:mp-862264} |
| RD_644498865406_000 | computation | Reference Data From Materials Project: {formula:Sm2IO2,spaceGroup:C2/m,id:mp-553121} |
| RD_644509397572_000 | computation | Reference Data From Materials Project: {formula:FeCoH18(NCl)6,spaceGroup:Pa3,id:mp-24447} |
| RD_644535342804_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(PO4)2,spaceGroup:C2/c,id:mp-765816} |
| RD_644557244922_000 | computation | Reference Data From Materials Project: {formula:KUO3,spaceGroup:Pm-3m,id:mp-4126} |
| RD_644572745958_000 | computation | Reference Data From Materials Project: {formula:CoH4SeO5,spaceGroup:P2_1/c,id:mp-767811} |
| RD_644582477125_000 | computation | Reference Data From Materials Project: {formula:Li2Co3NiO8,spaceGroup:P6_3mc,id:mp-769860} |
| RD_644587246630_000 | computation | Reference Data From Materials Project: {formula:AlPt,spaceGroup:P2_13,id:mp-10904} |
| RD_644611904482_000 | computation | Reference Data From Materials Project: {formula:Na4V2P(CO4)4,spaceGroup:Fddd,id:mp-782641} |
| RD_644613606799_000 | computation | Reference Data From Materials Project: {formula:K2RbPdF5,spaceGroup:P4/mbm,id:mp-14334} |
| RD_644629871809_000 | computation | Reference Data From Materials Project: {formula:FeCuPO5,spaceGroup:Pmcn,id:mp-542159} |
| RD_644636853513_000 | computation | Reference Data From Materials Project: {formula:Li4V3Co2Sn3O16,spaceGroup:P1,id:mp-778284} |
| RD_644642379851_000 | computation | Reference Data From Materials Project: {formula:Li2VPO4F,spaceGroup:P2_1/c,id:mp-849509} |
| RD_644644882292_000 | computation | Reference Data From Materials Project: {formula:LiVCrP2(HO5)2,spaceGroup:P1,id:mp-765123} |
| RD_644646175449_000 | computation | Reference Data From Materials Project: {formula:CdAu3,spaceGroup:Pm-3m,id:mp-1264} |
| RD_644646538125_000 | computation | Reference Data From Materials Project: {formula:TlBF4,spaceGroup:Pmcn,id:mp-30548} |
| RD_644646872248_000 | computation | Reference Data From Materials Project: {formula:CaAgP,spaceGroup:F-43m,id:mp-961647} |
| RD_644673271327_000 | computation | Reference Data From Materials Project: {formula:La2ReO5,spaceGroup:I4/m,id:mp-27539} |
| RD_644682195121_000 | computation | Reference Data From Materials Project: {formula:GeI2,spaceGroup:P-6m2,id:mp-567677} |
| RD_644683387905_000 | computation | Reference Data From Materials Project: {formula:UFeO4,spaceGroup:Pcnb,id:mp-540677} |
| RD_644691701709_000 | computation | Reference Data From Materials Project: {formula:Nd4MgIr,spaceGroup:F-43m,id:mp-567342} |
| RD_644699148752_000 | computation | Reference Data From Materials Project: {formula:LiW6CCl18,spaceGroup:P6_3/m,id:mp-571612} |
| RD_644723452311_000 | computation | Reference Data From Materials Project: {formula:Na10Co4O9,spaceGroup:P-1,id:mp-616702} |
| RD_644739981451_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_644743989105_000 | computation | Reference Data From Materials Project: {formula:CaPAu,spaceGroup:P6_3/mmc,id:mp-10677} |
| RD_644770550204_000 | computation | MgSn in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_644774010834_000 | computation | Reference Data From Materials Project: {formula:H6S(NO2)2,spaceGroup:P2_12_12_1,id:mp-697666} |
| RD_644786619452_000 | computation | Reference Data From Materials Project: {formula:VCoSb,spaceGroup:F-43m,id:mp-4076} |
| RD_644797379904_000 | computation | Reference Data From Materials Project: {formula:Li4CrO5,spaceGroup:P-1,id:mp-772571} |
| RD_644799053735_000 | computation | Reference Data From Materials Project: {formula:La3Si2Cl3O7,spaceGroup:P2_1,id:mp-555191} |
| RD_644805517872_000 | computation | Reference Data From Materials Project: {formula:K4PbO4,spaceGroup:P-1,id:mp-22328} |
| RD_644813511146_000 | computation | Reference Data From Materials Project: {formula:UTe6(OF5)6,spaceGroup:C2/m,id:mp-560028} |
| RD_644829617973_000 | computation | Reference Data From Materials Project: {formula:KLi3Si12(SnO15)2,spaceGroup:P6/mcc,id:mp-6844} |
| RD_644874687715_000 | computation | AsGa in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_644896391282_000 | computation | Reference Data From Materials Project: {formula:Pr4Si2S3O7,spaceGroup:I4_1/amd,id:mp-16159} |
| RD_644901819420_000 | computation | Reference Data From Materials Project: {formula:YbTlPd2,spaceGroup:Fm-3m,id:mp-865999} |
| RD_644909142816_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_972428528578_000 and ClusterEnergyAndForces_5atom_Si__TE_972428528578_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_644917011238_000 | computation | Reference Data From Materials Project: {formula:DyMoClO4,spaceGroup:C2/m,id:mp-565666} |
| RD_644926394080_000 | computation | Reference Data From Materials Project: {formula:YCo5,spaceGroup:P6/mmm,id:mp-2827} |
| RD_644929184615_000 | computation | Reference Data From Materials Project: {formula:LiCa2Hg,spaceGroup:Fm-3m,id:mp-867210} |
| RD_644937495590_000 | computation | Reference Data From Materials Project: {formula:DyFeSi,spaceGroup:P4/nmm,id:mp-22698} |
| RD_644939515572_000 | computation | Reference Data From Materials Project: {formula:PrSnPt,spaceGroup:Pmnb,id:mp-21453} |
| RD_644958857393_000 | computation | Reference Data From Materials Project: {formula:Na3MnBAsO7,spaceGroup:P2_1/m,id:mp-770765} |
| RD_644964335552_000 | computation | Reference Data From Materials Project: {formula:Li2ZnSn,spaceGroup:Fm-3m,id:mp-11490} |
| RD_644974686524_000 | computation | Reference Data From Materials Project: {formula:Ba2LaRuO6,spaceGroup:R-3,id:mp-12911} |
| RD_644985593685_000 | computation | BC in AFLOW crystal prototype A13B2_hR15_166_a2h_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_645042059255_000 | computation | Reference Data From Materials Project: {formula:V2NiSe4,spaceGroup:C2/m,id:mp-7823} |
| RD_645056688726_000 | computation | Reference Data From Materials Project: {formula:HoP5O14,spaceGroup:C2/c,id:mp-12237} |
| RD_645070389285_000 | computation | Reference Data From Materials Project: {formula:TmZrRu2,spaceGroup:Fm-3m,id:mp-865277} |
| RD_645071976107_000 | computation | Reference Data From Materials Project: {formula:Li2VPCO7,spaceGroup:P2_1,id:mp-770949} |
| RD_645125160938_000 | computation | Reference Data From Materials Project: {formula:TaH2,spaceGroup:Fm-3m,id:mp-24723} |
| RD_645125743463_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pc,id:mp-540418} |
| RD_645134132766_000 | computation | Reference Data From Materials Project: {formula:Sr(InAu)2,spaceGroup:Pmnb,id:mp-570556} |
| RD_645143288101_000 | computation | Reference Data From Materials Project: {formula:Li3NiPCO7,spaceGroup:P1,id:mp-767920} |
| RD_645149858826_000 | computation | Reference Data From Materials Project: {formula:Ca2SiO4,spaceGroup:C2/c,id:mp-675299} |
| RD_645160607455_000 | computation | Reference Data From Materials Project: {formula:GdMoO4F,spaceGroup:P2_1/c,id:mp-566113} |
| RD_645172560469_000 | computation | Reference Data From Materials Project: {formula:Cs2PtBr6,spaceGroup:Fm-3m,id:mp-30062} |
| RD_645176923567_000 | computation | Reference Data From Materials Project: {formula:Dy(AlCl4)3,spaceGroup:P3_112,id:mp-28714} |
| RD_645179887411_000 | computation | Reference Data From Materials Project: {formula:Li3(WO3)8,spaceGroup:Pm3,id:mp-699331} |
| RD_645190972001_000 | computation | Reference Data From Materials Project: {formula:Sc2Ti2O7,spaceGroup:C2/m,id:mp-753802} |
| RD_645193942124_000 | computation | Reference Data From Materials Project: {formula:Zn(PO3)2,spaceGroup:Cc,id:mp-558930} |
| RD_645223538933_000 | computation | Reference Data From Materials Project: {formula:Ni3Sn,spaceGroup:Fm-3m,id:mp-11523} |
| RD_645224138681_000 | computation | Reference Data From Materials Project: {formula:Ba2GdNbO6,spaceGroup:I4/m,id:mp-22531} |
| RD_645228820701_000 | computation | Reference Data From Materials Project: {formula:Fe(SeO3)2,spaceGroup:I-42d,id:mp-25662} |
| RD_645265158017_000 | computation | Reference Data From Materials Project: {formula:ReH12C2S2N4Cl5O3,spaceGroup:P2_1/c,id:mp-720928} |
| RD_645272415966_000 | computation | Reference Data From Materials Project: {formula:CaPbF6,spaceGroup:Fm-3m,id:mp-20463} |
| RD_645298945658_000 | computation | Reference Data From Materials Project: {formula:LiV2O3F,spaceGroup:Pn2_1a,id:mp-765841} |
| RD_645300228044_000 | computation | OSi in AFLOW crystal prototype A2B_hP36_177_jk2l_n. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_645314814294_000 | computation | Reference Data From Materials Project: {formula:Li3P3(WO6)2,spaceGroup:R-3,id:mp-777465} |
| RD_645321760759_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Nb3V2O16,spaceGroup:Cm,id:mp-775078} |
| RD_645329057504_000 | computation | Reference Data From Materials Project: {formula:Li14Mn22Cr3Cu3O56,spaceGroup:Cm,id:mp-735790} |
| RD_645357947759_000 | computation | Reference Data From Materials Project: {formula:CaInBr3,spaceGroup:Cmcm,id:mp-28534} |
| RD_645370508000_000 | computation | Reference Data From Materials Project: {formula:NiPO4,spaceGroup:Pn2_1a,id:mp-540249} |
| RD_645388039960_000 | computation | Reference Data From Materials Project: {formula:Co(SO4)2,spaceGroup:R3,id:mp-773406} |
| RD_645415229589_000 | computation | Reference Data From Materials Project: {formula:Ce3NbS3O4,spaceGroup:Pcma,id:mp-683997} |
| RD_645432352189_000 | computation | Reference Data From Materials Project: {formula:K2MnSO4F3,spaceGroup:P2_1/c,id:mp-18838} |
| RD_645444646909_000 | computation | Reference Data From Materials Project: {formula:PaSi3,spaceGroup:Pm-3m,id:mp-862820} |
| RD_645446991388_000 | computation | Reference Data From Materials Project: {formula:Yb(Bi3O5)4,spaceGroup:I23,id:mp-759324} |
| RD_645449259636_000 | computation | Reference Data From Materials Project: {formula:LiSb(SO4)2,spaceGroup:Pc,id:mp-779809} |
| RD_645463876441_000 | computation | Reference Data From Materials Project: {formula:I,spaceGroup:I4/mmm,id:mp-601148} |
| RD_645464342592_000 | computation | Reference Data From Materials Project: {formula:Na6V2B4AsO16,spaceGroup:Fd3,id:mp-850371} |
| RD_645464828931_000 | computation | Reference Data From Materials Project: {formula:Th(SiTc)2,spaceGroup:I4/mmm,id:mp-8375} |
| RD_645482088438_000 | computation | CoV in AFLOW crystal prototype A3B_oC16_63_cg_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_645484777005_000 | computation | Reference Data From Materials Project: {formula:Cr3IrN,spaceGroup:Pm-3m,id:mp-505628} |
| RD_645494019224_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_645558063353_000 | computation | Reference Data From Materials Project: {formula:Rb8Fe2O7,spaceGroup:P2_1/c,id:mp-770320} |
| RD_645562540108_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_889421673439_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_889421673439_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_645570297548_000 | computation | Reference Data From Materials Project: {formula:K2CuPb(NO2)6,spaceGroup:Fm3,id:mp-19863} |
| RD_645577809559_000 | computation | Reference Data From Materials Project: {formula:ZnCu,spaceGroup:Pm-3m,id:mp-987} |
| RD_645599534471_000 | computation | Reference Data From Materials Project: {formula:YbLaZn2,spaceGroup:Fm-3m,id:mp-865833} |
| RD_645635299743_000 | computation | Reference Data From Materials Project: {formula:H5CSO5F3,spaceGroup:P2_1/c,id:mp-706514} |
| RD_645637283631_000 | computation | Reference Data From Materials Project: {formula:MnNiGe,spaceGroup:P6_3/mmc,id:mp-21090} |
| RD_645667631494_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_645687303776_000 | computation | Reference Data From Materials Project: {formula:Co2H21I7(N2O)3,spaceGroup:Pnma,id:mp-763815} |
| RD_645687505247_000 | computation | Reference Data From Materials Project: {formula:Cs3Bi2Br9,spaceGroup:P-3m1,id:mp-27544} |
| RD_645712025186_000 | computation | Reference Data From Materials Project: {formula:Be2ReCl,spaceGroup:F-43m,id:mp-631496} |
| RD_645714654129_000 | computation | Reference Data From Materials Project: {formula:Li6Fe3Co7O20,spaceGroup:P2/m,id:mp-763066} |
| RD_645721707193_000 | computation | Reference Data From Materials Project: {formula:Li7(Ga3Te5)8,spaceGroup:P1,id:mp-685906} |
| RD_645732296266_000 | computation | Reference Data From Materials Project: {formula:MgPH16NO10,spaceGroup:Pmn2_1,id:mp-721161} |
| RD_645737701794_000 | computation | Reference Data From Materials Project: {formula:Ba3SiO,spaceGroup:Pm-3m,id:mp-754940} |
| RD_645748898157_000 | computation | MgNd in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_645758634506_000 | computation | Reference Data From Materials Project: {formula:CsICl2,spaceGroup:R-3m,id:mp-22990} |
| RD_645761416625_000 | computation | Reference Data From Materials Project: {formula:CuH12Br4(NO)2,spaceGroup:P4_2/mnm,id:mp-24103} |
| RD_645775258098_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_645777387430_000 | computation | Reference Data From Materials Project: {formula:Li3Pb,spaceGroup:Fm-3m,id:mp-30760} |
| RD_645803689214_000 | computation | Reference Data From Materials Project: {formula:BaV13O18,spaceGroup:P-1,id:mp-638002} |
| RD_645821198224_000 | computation | AlCo 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_645827571506_000 | computation | Reference Data From Materials Project: {formula:CsLi3Br4,spaceGroup:Pm2_1b,id:mp-580554} |
| RD_645852341377_000 | computation | Reference Data From Materials Project: {formula:BaF2,spaceGroup:P6_3/mmc,id:mp-8644} |
| RD_645859694104_000 | computation | Reference Data From Materials Project: {formula:Nd2Zr8O19,spaceGroup:Pmm2,id:mp-675068} |
| RD_645869000905_000 | computation | Reference Data From Materials Project: {formula:Li2Co3SbO8,spaceGroup:P6_3mc,id:mp-761674} |
| RD_645875864559_000 | computation | Reference Data From Materials Project: {formula:UTl2(MoO5)2,spaceGroup:Pca2_1,id:mp-641097} |
| RD_645904796616_000 | computation | Reference Data From Materials Project: {formula:Fe3(OF2)2,spaceGroup:C2,id:mp-779933} |
| RD_645907569517_000 | computation | Reference Data From Materials Project: {formula:RbAlO2,spaceGroup:Fd-3m,id:mp-14070} |
| RD_645912979895_000 | computation | Reference Data From Materials Project: {formula:Mn3Sn(PO4)6,spaceGroup:R3,id:mp-778517} |
| RD_645930613070_000 | computation | Reference Data From Materials Project: {formula:Zr2SN2,spaceGroup:P-3m1,id:mp-553875} |
| RD_645932744763_000 | computation | Reference Data From Materials Project: {formula:CsCrI2,spaceGroup:Cmcm,id:mp-675843} |
| RD_645943295417_000 | computation | Reference Data From Materials Project: {formula:FeF3,spaceGroup:Pm-3m,id:mp-558852} |
| RD_645944676282_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(SiO4)2,spaceGroup:Pc,id:mp-774355} |
| RD_645953114753_000 | computation | Reference Data From Materials Project: {formula:NdPbAu2,spaceGroup:Fm-3m,id:mp-865597} |
| RD_645973411806_000 | computation | Reference Data From Materials Project: {formula:CuNi2(PO4)2,spaceGroup:P2_1/c,id:mp-510642} |
| RD_645973487591_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_284078330399_000 and ClusterEnergyAndForces_4atom_Si__TE_284078330399_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_645980015023_000 | computation | Reference Data From Materials Project: {formula:ThRh3,spaceGroup:Pm-3m,id:mp-2509} |
| RD_645986703525_000 | computation | Reference Data From Materials Project: {formula:Hf(BH4)4,spaceGroup:P-43m,id:mp-28040} |
| RD_645993029859_000 | computation | Reference Data From Materials Project: {formula:LiGePd2,spaceGroup:Fm-3m,id:mp-29633} |
| RD_646008765011_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ccm2_1,id:mp-16964} |
| RD_646019623254_000 | computation | Reference Data From Materials Project: {formula:GdPtF7,spaceGroup:P2_1/c,id:mp-17500} |
| RD_646024279293_000 | computation | SZn 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_646049558949_000 | computation | Reference Data From Materials Project: {formula:Li2NiO3,spaceGroup:C2/c,id:mp-691145} |
| RD_646079728757_000 | computation | Reference Data From Materials Project: {formula:CeP5,spaceGroup:P2_1/m,id:mp-566} |
| RD_646107066480_000 | computation | Reference Data From Materials Project: {formula:Pr,spaceGroup:P6_3/mmc,id:mp-38} |
| RD_646107536490_000 | computation | Reference Data From Materials Project: {formula:CaGe2,spaceGroup:P6_3mc,id:mp-13286} |
| RD_646144831748_000 | computation | Reference Data From Materials Project: {formula:Cs2ZnH12(SO7)2,spaceGroup:P2_1/c,id:mp-779814} |
| RD_646175661104_000 | computation | Reference Data From Materials Project: {formula:Mn2Si(H2O3)2,spaceGroup:Pca2_1,id:mp-743571} |
| RD_646188362737_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_646213538805_000 | computation | Reference Data From Materials Project: {formula:KSnAs,spaceGroup:P6_3mc,id:mp-3481} |
| RD_646217686969_000 | computation | Reference Data From Materials Project: {formula:KNaS,spaceGroup:Pmnb,id:mp-28383} |
| RD_646269703083_000 | computation | Reference Data From Materials Project: {formula:GePt2,spaceGroup:P-62m,id:mp-20061} |
| RD_646271893572_000 | computation | Reference Data From Materials Project: {formula:SrFeSn(PO4)3,spaceGroup:R-3,id:mp-704950} |
| RD_646286123608_000 | computation | Reference Data From Materials Project: {formula:NaMgF3,spaceGroup:Cmcm,id:mp-12948} |
| RD_646306054097_000 | computation | Reference Data From Materials Project: {formula:BaYF5,spaceGroup:P4/mmm,id:mp-778079} |
| RD_646310920548_000 | computation | Reference Data From Materials Project: {formula:Rb2GeF6,spaceGroup:Fm-3m,id:mp-8812} |
| RD_646317788560_000 | computation | Reference Data From Materials Project: {formula:C2S7Cl6,spaceGroup:P-1,id:mp-29477} |
| RD_646339182182_000 | computation | Reference Data From Materials Project: {formula:Mn5O7F,spaceGroup:R3m,id:mp-766932} |
| RD_646339758230_000 | computation | Reference Data From Materials Project: {formula:LiVF3,spaceGroup:Pbca,id:mp-782665} |
| RD_646386196749_000 | computation | Reference Data From Materials Project: {formula:Ce5Ge2Ru,spaceGroup:Pcmn,id:mp-21651} |
| RD_646387307357_000 | computation | Reference Data From Materials Project: {formula:Ba2CuWO6,spaceGroup:I4/m,id:mp-505618} |
| RD_646448346039_000 | computation | Reference Data From Materials Project: {formula:HgSe,spaceGroup:F-43m,id:mp-820} |
| RD_646457873411_000 | computation | Reference Data From Materials Project: {formula:SrLi2Sn,spaceGroup:Fm-3m,id:mp-867171} |
| RD_646460389809_000 | computation | Reference Data From Materials Project: {formula:Na3YCl6,spaceGroup:R-3,id:mp-675104} |
| RD_646460397355_000 | computation | Reference Data From Materials Project: {formula:Er6Fe23,spaceGroup:Fm-3m,id:mp-2162} |
| RD_646472991595_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_646473819705_000 | computation | Reference Data From Materials Project: {formula:KSb2F7,spaceGroup:P2_1/c,id:mp-27389} |
| RD_646477637593_000 | computation | Reference Data From Materials Project: {formula:ZnCoH18N6Cl5,spaceGroup:Pnma,id:mp-706995} |
| RD_646478469315_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_646479717031_000 | computation | Reference Data From Materials Project: {formula:Fe3Co2P6WO24,spaceGroup:R3,id:mp-769471} |
| RD_646480208563_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_965504197852_000 and ClusterEnergyAndForces_6atom_Si__TE_965504197852_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_646486945985_000 | computation | Reference Data From Materials Project: {formula:Yb10Ti6O27,spaceGroup:P1,id:mp-676704} |
| RD_646497933474_000 | computation | Reference Data From Materials Project: {formula:Na6Mn2As(CO4)4,spaceGroup:Fd3,id:mp-853201} |
| RD_646523272321_000 | computation | Reference Data From Materials Project: {formula:BaF2,spaceGroup:Pmnb,id:mp-555585} |
| RD_646547923874_000 | computation | Reference Data From Materials Project: {formula:Ti2Sn,spaceGroup:P6_3/mmc,id:mp-30875} |
| RD_646549075080_000 | computation | Reference Data From Materials Project: {formula:Li5Mn8(BO3)8,spaceGroup:P1,id:mp-778679} |
| RD_646562018167_000 | computation | Reference Data From Materials Project: {formula:V4O7F5,spaceGroup:P1,id:mp-779960} |
| RD_646601125031_000 | computation | SeZn 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_646607587464_000 | computation | Pb in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_646610519214_000 | computation | Reference Data From Materials Project: {formula:Li32Ti11Cr5O48,spaceGroup:P1,id:mp-779768} |
| RD_646622826504_000 | computation | Reference Data From Materials Project: {formula:LiBiB2O5,spaceGroup:P2_1/c,id:mp-768789} |
| RD_646644226844_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:R-3,id:mp-761828} |
| RD_646652269166_000 | computation | Reference Data From Materials Project: {formula:Dy14(PbS8)3,spaceGroup:C2,id:mp-675822} |
| RD_646659325884_000 | computation | Reference Data From Materials Project: {formula:PrSO,spaceGroup:P2_1/c,id:mp-33690} |
| RD_646669414870_000 | computation | Reference Data From Materials Project: {formula:LiMoP2O7,spaceGroup:P2_1/c,id:mp-697767} |
| RD_646670926169_000 | computation | Reference Data From Materials Project: {formula:CuSbPbS3,spaceGroup:Pmn2_1,id:mp-649774} |
| RD_646677334818_000 | computation | Reference Data From Materials Project: {formula:LiMn(CO3)2,spaceGroup:R-3,id:mp-769558} |
| RD_646684022605_000 | computation | Reference Data From Materials Project: {formula:TiMnO3,spaceGroup:R3c,id:mp-19376} |
| RD_646691464804_000 | computation | Reference Data From Materials Project: {formula:YH5S3O13,spaceGroup:P-1,id:mp-757207} |
| RD_646711376694_000 | computation | Reference Data From Materials Project: {formula:CsFeH24(SO10)2,spaceGroup:Pa3,id:mp-746702} |
| RD_646727301182_000 | computation | Reference Data From Materials Project: {formula:Sm(NiGe)2,spaceGroup:I4/mmm,id:mp-5167} |
| RD_646734972709_000 | computation | Reference Data From Materials Project: {formula:HoCdPt2,spaceGroup:Fm-3m,id:mp-864673} |
| RD_646749688322_000 | computation | Reference Data From Materials Project: {formula:LiMnCr2O6,spaceGroup:Cm,id:mp-850948} |
| RD_646753054054_000 | computation | O in AFLOW crystal prototype A_hR2_166_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_646768675308_000 | computation | Reference Data From Materials Project: {formula:K6Ba3Ta12(Si2O13)4,spaceGroup:Pm2m,id:mp-677080} |
| RD_646769255460_000 | computation | Reference Data From Materials Project: {formula:K2AgBi,spaceGroup:Cmcm,id:mp-27549} |
| RD_646780055839_000 | computation | Reference Data From Materials Project: {formula:Eu3K9Si12(O16F)2,spaceGroup:P-1,id:mp-555060} |
| RD_646787130013_000 | computation | Reference Data From Materials Project: {formula:Lu2MgS4,spaceGroup:Fd-3m,id:mp-14304} |
| RD_646788368527_000 | computation | Reference Data From Materials Project: {formula:PrP,spaceGroup:Fm-3m,id:mp-601} |
| RD_646794107381_000 | computation | Reference Data From Materials Project: {formula:Ni3(PO4)4,spaceGroup:P2_1,id:mp-32386} |
| RD_646794239413_000 | computation | Reference Data From Materials Project: {formula:TmAl7Au3,spaceGroup:R-3c,id:mp-16627} |
| RD_646802292198_000 | computation | Cs in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_646805874967_000 | computation | Reference Data From Materials Project: {formula:TbK2PCO7,spaceGroup:P2_1/m,id:mp-772871} |
| RD_646826392542_000 | computation | Reference Data From Materials Project: {formula:Dy(SiOs)2,spaceGroup:I4/mmm,id:mp-12088} |
| RD_646837660963_000 | computation | Reference Data From Materials Project: {formula:Fe11Si5,spaceGroup:Pm-3m,id:mp-19800} |
| RD_646845875877_000 | computation | Reference Data From Materials Project: {formula:LiTi2(PO4)3,spaceGroup:C2,id:mp-762322} |
| RD_646854445405_000 | computation | Reference Data From Materials Project: {formula:AlSbO4,spaceGroup:Cmmm,id:mp-676861} |
| RD_646861742019_000 | computation | Reference Data From Materials Project: {formula:CaMg2H24(ClO2)6,spaceGroup:R-3,id:mp-696387} |
| RD_646863006034_000 | computation | Reference Data From Materials Project: {formula:ZrO,spaceGroup:F-43m,id:mp-33088} |
| RD_646901184406_000 | computation | Reference Data From Materials Project: {formula:Zn(NiO2)2,spaceGroup:Fd-3m,id:mp-770112} |
| RD_646907340679_000 | computation | Reference Data From Materials Project: {formula:Ba3NaSi23,spaceGroup:Pm-3n,id:mp-18228} |
| RD_646907425616_000 | computation | Reference Data From Materials Project: {formula:CrInBr3,spaceGroup:P2_1/c,id:mp-28532} |
| RD_646924000618_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_646934924692_000 | computation | Reference Data From Materials Project: {formula:Ta3SnS6,spaceGroup:P6_3/mcm,id:mp-9132} |
| RD_646936702092_000 | computation | Reference Data From Materials Project: {formula:Ca4Ta2O9,spaceGroup:P-3c1,id:mp-769307} |
| RD_646947053393_000 | computation | Reference Data From Materials Project: {formula:SrS,spaceGroup:Pm-3m,id:mp-10627} |
| RD_646947431606_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cmme,id:mp-600018} |
| RD_646967031286_000 | computation | Reference Data From Materials Project: {formula:Ga4P4O17,spaceGroup:Fm-3c,id:mp-647209} |
| RD_647004149141_000 | computation | Reference Data From Materials Project: {formula:Sc2PbSe4,spaceGroup:Pmnb,id:mp-542826} |
| RD_647025090329_000 | computation | Reference Data From Materials Project: {formula:Li2V2(SiO3)3,spaceGroup:P3_2,id:mp-772470} |
| RD_647038506534_000 | computation | Reference Data From Materials Project: {formula:Mn3AgN,spaceGroup:Pm-3m,id:mp-10666} |
| RD_647062361563_000 | computation | Reference Data From Materials Project: {formula:CeAsSe,spaceGroup:Pmnb,id:mp-607004} |
| RD_647093240472_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_445757151788_000 and ClusterEnergyAndForces_4atom_Si__TE_445757151788_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_647099903256_000 | computation | Reference Data From Materials Project: {formula:TbLiSe2,spaceGroup:I4_1/amd,id:mp-38695} |
| RD_647100069309_000 | computation | Reference Data From Materials Project: {formula:U6Co,spaceGroup:I4/mcm,id:mp-582635} |
| RD_647114242399_000 | computation | Reference Data From Materials Project: {formula:Sc2CoOs,spaceGroup:Fm-3m,id:mp-867110} |
| RD_647118477808_000 | computation | Reference Data From Materials Project: {formula:Li3CuO3,spaceGroup:P4_2/mnm,id:mp-19970} |
| RD_647127411830_000 | computation | Reference Data From Materials Project: {formula:Pa3Al,spaceGroup:I4/mmm,id:mp-862848} |
| RD_647160094825_000 | computation | Reference Data From Materials Project: {formula:CrAsRh,spaceGroup:P-62m,id:mp-15683} |
| RD_647178548076_000 | computation | Reference Data From Materials Project: {formula:LiNiAsO4,spaceGroup:Pcmn,id:mp-25613} |
| RD_647179413933_000 | computation | Reference Data From Materials Project: {formula:LiMgSbPt,spaceGroup:F-43m,id:mp-571584} |
| RD_647180178529_000 | computation | Reference Data From Materials Project: {formula:Li5VO3F2,spaceGroup:Cm,id:mp-766908} |
| RD_647191304784_000 | computation | Reference Data From Materials Project: {formula:Tl2Ag16Te11,spaceGroup:P1,id:mp-685196} |
| RD_647194160909_000 | computation | Reference Data From Materials Project: {formula:BeF2,spaceGroup:P3_121,id:mp-15951} |
| RD_647205342386_000 | computation | Reference Data From Materials Project: {formula:Tb3TlC,spaceGroup:Pm-3m,id:mp-19836} |
| RD_647208139699_000 | computation | Reference Data From Materials Project: {formula:Li8Fe7Sb(PO4)12,spaceGroup:P1,id:mp-776746} |
| RD_647211149264_000 | computation | Reference Data From Materials Project: {formula:BaSn(GeO3)3,spaceGroup:P-6c2,id:mp-540635} |
| RD_647214378916_000 | computation | Reference Data From Materials Project: {formula:LiCu4(PO4)3,spaceGroup:Cmc2_1,id:mp-759742} |
| RD_647214647969_000 | computation | Reference Data From Materials Project: {formula:ZrMoP,spaceGroup:P-62m,id:mp-10300} |
| RD_647228210587_000 | computation | Reference Data From Materials Project: {formula:SmP5,spaceGroup:P2_1/m,id:mp-9849} |
| RD_647231023578_000 | computation | Reference Data From Materials Project: {formula:U3Si2C3,spaceGroup:I4/mmm,id:mp-29653} |
| RD_647240923032_000 | computation | Reference Data From Materials Project: {formula:Rb2Mo9Se10,spaceGroup:R-3,id:mp-542629} |
| RD_647249004446_000 | computation | TeZn 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': 2} |
| RD_647270864132_000 | computation | Reference Data From Materials Project: {formula:Te2Au,spaceGroup:Pc,id:mp-571547} |
| RD_647279092982_000 | computation | Reference Data From Materials Project: {formula:NbI4,spaceGroup:Cmc2_1,id:mp-570044} |
| RD_647281783007_000 | computation | Reference Data From Materials Project: {formula:PrPt3,spaceGroup:Pm-3m,id:mp-12598} |
| RD_647281877167_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_647295589998_000 | computation | Reference Data From Materials Project: {formula:K2RuNCl5O,spaceGroup:P2_12_12_1,id:mp-560966} |
| RD_647318246857_000 | computation | Reference Data From Materials Project: {formula:NpTe,spaceGroup:Pm-3m,id:mp-1830} |
| RD_647320439086_000 | computation | Reference Data From Materials Project: {formula:Ir,spaceGroup:Fm-3m,id:mp-101} |
| RD_647327519171_000 | computation | Reference Data From Materials Project: {formula:KInTe2,spaceGroup:I4/mcm,id:mp-19851} |
| RD_647335993822_000 | computation | Reference Data From Materials Project: {formula:Rb7(FeO4)2,spaceGroup:P2_1/c,id:mp-555566} |
| RD_647374516320_000 | computation | Reference Data From Materials Project: {formula:Cs3HgI5,spaceGroup:Pcab,id:mp-651121} |
| RD_647379389520_000 | computation | Reference Data From Materials Project: {formula:NbSi2,spaceGroup:P6_422,id:mp-12104} |
| RD_647384398701_000 | computation | Hf 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_647401841165_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_647419934576_000 | computation | Reference Data From Materials Project: {formula:Ca11Ga7,spaceGroup:Fm-3m,id:mp-30474} |
| RD_647432148307_000 | computation | Reference Data From Materials Project: {formula:CeNi,spaceGroup:Ccmm,id:mp-21188} |
| RD_647443553743_000 | computation | Reference Data From Materials Project: {formula:LiMn2O3F,spaceGroup:R-3m,id:mp-765331} |
| RD_647458271703_000 | computation | Reference Data From Materials Project: {formula:Ta4Mn11O21,spaceGroup:P-3c1,id:mp-554849} |
| RD_647473835888_000 | computation | Reference Data From Materials Project: {formula:BSbO3,spaceGroup:C2/c,id:mp-755829} |
| RD_647491015413_000 | computation | Reference Data From Materials Project: {formula:Na2Ge2Se5,spaceGroup:Pc2_1n,id:mp-17964} |
| RD_647496874041_000 | computation | Reference Data From Materials Project: {formula:LiVOF2,spaceGroup:C2/c,id:mp-765452} |
| RD_647498072792_000 | computation | Reference Data From Materials Project: {formula:Na3InAs2,spaceGroup:P2_1/c,id:mp-21622} |
| RD_647500785346_000 | computation | Reference Data From Materials Project: {formula:Cs3B12H12Br,spaceGroup:R-3m,id:mp-542819} |
| RD_647506036562_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764619} |
| RD_647506991188_000 | computation | Reference Data From Materials Project: {formula:Rb3Nb6SBr17,spaceGroup:C2/c,id:mp-559037} |
| RD_647515774311_000 | computation | Reference Data From Materials Project: {formula:Cr19O48,spaceGroup:P1,id:mp-780521} |
| RD_647528887653_000 | computation | Reference Data From Materials Project: {formula:VFeTe,spaceGroup:F-43m,id:mp-961656} |
| RD_647531339937_000 | computation | Reference Data From Materials Project: {formula:ZrMn2,spaceGroup:Fd-3m,id:mp-2116} |
| RD_647534692942_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Fe2P2(CO7)2,spaceGroup:P1,id:mp-770914} |
| RD_647551469000_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-764164} |
| RD_647556495124_000 | computation | Reference Data From Materials Project: {formula:Ag3PO4,spaceGroup:P-43n,id:mp-4198} |
| RD_647558110667_000 | computation | Reference Data From Materials Project: {formula:Fe4OF7,spaceGroup:Pc,id:mp-778724} |
| RD_647559481326_000 | computation | Reference Data From Materials Project: {formula:LiAlSi,spaceGroup:F-43m,id:mp-3161} |
| RD_647589682242_000 | computation | PdTi in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_647589754725_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_647594903495_000 | computation | Reference Data From Materials Project: {formula:Pr3SbO7,spaceGroup:Cmcm,id:mp-5448} |
| RD_647597040816_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_230994061674_000 and ClusterEnergyAndForces_3atom_Si__TE_230994061674_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_647599766183_000 | computation | Reference Data From Materials Project: {formula:Li(NiP)2,spaceGroup:I4/mmm,id:mp-8310} |
| RD_647609772864_000 | computation | Reference Data From Materials Project: {formula:Y2O3,spaceGroup:Ia3,id:mp-2652} |
| RD_647612052729_000 | computation | Reference Data From Materials Project: {formula:Re3B,spaceGroup:Cmcm,id:mp-15671} |
| RD_647617184950_000 | computation | AuCu in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_647634851577_000 | computation | Reference Data From Materials Project: {formula:Re3Ni,spaceGroup:P6_3/mmc,id:mp-862604} |
| RD_647654801110_000 | computation | Reference Data From Materials Project: {formula:KH,spaceGroup:Fm-3m,id:mp-24084} |
| RD_647655755029_000 | computation | Reference Data From Materials Project: {formula:TlBi,spaceGroup:Pm-3m,id:mp-30083} |
| RD_647658079506_000 | computation | Reference Data From Materials Project: {formula:Ba2SrI6,spaceGroup:P321,id:mp-752671} |
| RD_647671434088_000 | computation | Reference Data From Materials Project: {formula:Na2ZnGeO4,spaceGroup:Pc,id:mp-6402} |
| RD_647685172378_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_647702966518_000 | computation | Reference Data From Materials Project: {formula:La3MnAlS7,spaceGroup:P6_3,id:mp-866692} |
| RD_647714482720_000 | computation | Reference Data From Materials Project: {formula:Na(CoO2)3,spaceGroup:P1,id:mp-36875} |
| RD_647715334687_000 | computation | Reference Data From Materials Project: {formula:Ba6Na2As2Ru2O17,spaceGroup:P6_3/mmc,id:mp-554687} |
| RD_647723655011_000 | computation | PdV in AFLOW crystal prototype A2B_oI6_71_e_a (MoPt2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_647736346028_000 | computation | Reference Data From Materials Project: {formula:LiMn4O8,spaceGroup:C2/m,id:mp-769702} |
| RD_647744731155_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(CO3)2,spaceGroup:F2dd,id:mp-763387} |
| RD_647746637486_000 | computation | Reference Data From Materials Project: {formula:Nd2Sn2O7,spaceGroup:Fd-3m,id:mp-17114} |
| RD_647761196848_000 | computation | Reference Data From Materials Project: {formula:Al21Pd8,spaceGroup:I4_1/a,id:mp-1498} |
| RD_647766385447_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:Im3,id:mp-771798} |
| RD_647771936917_000 | computation | Reference Data From Materials Project: {formula:NdNiSnH2,spaceGroup:P6_3/mmc,id:mp-510582} |
| RD_647786014073_000 | computation | Reference Data From Materials Project: {formula:Li3MgNi3O8,spaceGroup:P2,id:mp-772324} |
| RD_647788447515_000 | computation | Reference Data From Materials Project: {formula:SbS2NCl8,spaceGroup:P2_1/c,id:mp-554625} |
| RD_647789625640_000 | computation | Reference Data From Materials Project: {formula:Li2CoSiO4,spaceGroup:P2_1/c,id:mp-763465} |
| RD_647804032571_000 | computation | FeSi in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_647810864584_000 | computation | Reference Data From Materials Project: {formula:Na2BHO3,spaceGroup:Pmnb,id:mp-556125} |
| RD_647816283949_000 | computation | Reference Data From Materials Project: {formula:Nd2Zn17,spaceGroup:R-3m,id:mp-30711} |
| RD_647827557351_000 | computation | Reference Data From Materials Project: {formula:Ca6MnN5,spaceGroup:P6_3/mcm,id:mp-17577} |
| RD_647838638860_000 | computation | Reference Data From Materials Project: {formula:Cu5Sn4,spaceGroup:C2,id:mp-568524} |
| RD_647839821006_000 | computation | Reference Data From Materials Project: {formula:BaH2CSNClO,spaceGroup:Pnma,id:mp-643643} |
| RD_647888628863_000 | computation | Reference Data From Materials Project: {formula:HoSbRh2,spaceGroup:Fm-3m,id:mp-864660} |
| RD_647902615564_000 | computation | Reference Data From Materials Project: {formula:YSbMo2O9,spaceGroup:C2/c,id:mp-566814} |
| RD_647905028344_000 | computation | Reference Data From Materials Project: {formula:Sm3Ga5O12,spaceGroup:Ia-3d,id:mp-5800} |
| RD_647912166825_000 | computation | AsGa in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_647934481677_000 | computation | Reference Data From Materials Project: {formula:TlBr,spaceGroup:Pm-3m,id:mp-22875} |
| RD_647947402995_000 | computation | Reference Data From Materials Project: {formula:Sc2CuRu,spaceGroup:Fm-3m,id:mp-862338} |
| RD_647973928437_000 | computation | Reference Data From Materials Project: {formula:LiDy2Ru,spaceGroup:Fm-3m,id:mp-867111} |
| RD_647978765453_000 | computation | Reference Data From Materials Project: {formula:Li3Bi2(PO4)3,spaceGroup:R-3,id:mp-25929} |
| RD_648000649249_000 | computation | Reference Data From Materials Project: {formula:Sc2O3,spaceGroup:P-3m1,id:mp-13060} |
| RD_648004679224_000 | computation | Reference Data From Materials Project: {formula:Zr3Sc4O12,spaceGroup:P1,id:mp-532444} |
| RD_648007584266_000 | computation | Reference Data From Materials Project: {formula:LiNi2(PO4)3,spaceGroup:P-1,id:mp-540199} |
| RD_648025420537_000 | computation | Reference Data From Materials Project: {formula:K2Ge2PbS6,spaceGroup:C2/c,id:mp-561132} |
| RD_648067371613_000 | computation | Reference Data From Materials Project: {formula:Ca19Si6S6(ClO24)2,spaceGroup:Pm,id:mp-695095} |
| RD_648120130213_000 | computation | Reference Data From Materials Project: {formula:Co3(AsO4)2,spaceGroup:P2_1/c,id:mp-25740} |
| RD_648136375452_000 | computation | Reference Data From Materials Project: {formula:CaAgAs,spaceGroup:P-62m,id:mp-5615} |
| RD_648142518839_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)3,spaceGroup:Pmcn,id:mp-780878} |
| RD_648156430005_000 | computation | Reference Data From Materials Project: {formula:V(SiO3)2,spaceGroup:C2/c,id:mp-25633} |
| RD_648173956303_000 | computation | Reference Data From Materials Project: {formula:ScBiO3,spaceGroup:Cc,id:mp-555313} |
| RD_648175868506_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_892752541643_000 and ClusterEnergyAndForces_6atom_Si__TE_892752541643_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_648186160073_000 | computation | Reference Data From Materials Project: {formula:Lu(HO)3,spaceGroup:P2_1/c,id:mp-756273} |
| RD_648200714302_000 | computation | Reference Data From Materials Project: {formula:Ti6Ni16Ge7,spaceGroup:Fm-3m,id:mp-582759} |
| RD_648211677949_000 | computation | Reference Data From Materials Project: {formula:Sb2TeSeF10,spaceGroup:Pcmb,id:mp-557635} |
| RD_648216041340_000 | computation | Reference Data From Materials Project: {formula:LiBeAs,spaceGroup:P4/nmm,id:mp-9562} |
| RD_648249362859_000 | computation | Reference Data From Materials Project: {formula:LaSn3Ru,spaceGroup:Pm-3n,id:mp-30756} |
| RD_648252498565_000 | computation | Reference Data From Materials Project: {formula:AlHO2,spaceGroup:Pbnm,id:mp-625420} |
| RD_648254653551_000 | computation | Reference Data From Materials Project: {formula:Th(GeRu)2,spaceGroup:I4/mmm,id:mp-672310} |
| RD_648258590570_000 | computation | Reference Data From Materials Project: {formula:LiVPO4,spaceGroup:P31c,id:mp-761334} |
| RD_648272491497_000 | computation | Reference Data From Materials Project: {formula:Mn5Fe3O16,spaceGroup:Cm,id:mp-773198} |
| RD_648273196286_000 | computation | Reference Data From Materials Project: {formula:Li4V5(Fe2O9)2,spaceGroup:Pbam,id:mp-775660} |
| RD_648273379284_000 | computation | Reference Data From Materials Project: {formula:H2,spaceGroup:P6_3/mmc,id:mp-24504} |
| RD_648276399594_000 | computation | OSi in AFLOW crystal prototype A2B_oC48_68_cegh_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_648278243195_000 | computation | Reference Data From Materials Project: {formula:LiV4CuO12,spaceGroup:C2,id:mp-772248} |
| RD_648283348771_000 | computation | Reference Data From Materials Project: {formula:NaErO2,spaceGroup:C2/c,id:mp-5586} |
| RD_648300475324_000 | computation | Reference Data From Materials Project: {formula:Cd(GaSe2)2,spaceGroup:I-4m2,id:mp-33397} |
| RD_648315860449_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Sn3(TeO8)2,spaceGroup:Cm,id:mp-775506} |
| RD_648331234680_000 | computation | Reference Data From Materials Project: {formula:Li2CoP2O7,spaceGroup:P-1,id:mp-540257} |
| RD_648331714075_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:R-3,id:mp-863887} |
| RD_648339580791_000 | computation | Reference Data From Materials Project: {formula:HfSnS3,spaceGroup:Pmnb,id:mp-8725} |
| RD_648355120183_000 | computation | Reference Data From Materials Project: {formula:Na8Nb5O14,spaceGroup:P-1,id:mp-762344} |
| RD_648384624409_000 | computation | Reference Data From Materials Project: {formula:LaTmS3,spaceGroup:Pmnb,id:mp-556841} |
| RD_648390544693_000 | computation | Reference Data From Materials Project: {formula:K3Hg3S2Cl5O6,spaceGroup:Pmcn,id:mp-560777} |
| RD_648408084301_000 | computation | Reference Data From Materials Project: {formula:CsBa2Nb3O10,spaceGroup:P4/mmm,id:mp-505814} |
| RD_648414048682_000 | computation | Reference Data From Materials Project: {formula:Sb3O4F,spaceGroup:P2/c,id:mp-753510} |
| RD_648430817699_000 | computation | Reference Data From Materials Project: {formula:NbAgO3,spaceGroup:Cmmm,id:mp-557680} |
| RD_648444998265_000 | computation | Reference Data From Materials Project: {formula:TiZnCu2,spaceGroup:Fm-3m,id:mp-865930} |
| RD_648457140017_000 | computation | I in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_648469627174_000 | computation | Reference Data From Materials Project: {formula:Sc2NiRu,spaceGroup:Fm-3m,id:mp-862367} |
| RD_648529898694_000 | computation | Reference Data From Materials Project: {formula:Li8CoO6,spaceGroup:P6_3cm,id:mp-31531} |
| RD_648540594862_000 | computation | Reference Data From Materials Project: {formula:K2Ni(NO3)4,spaceGroup:Cc,id:mp-565622} |
| RD_648542274410_000 | computation | Reference Data From Materials Project: {formula:Ti,spaceGroup:P6/mmm,id:mp-72} |
| RD_648561575958_000 | computation | Reference Data From Materials Project: {formula:InPS4,spaceGroup:I-4,id:mp-20790} |
| RD_648593863459_000 | computation | Reference Data From Materials Project: {formula:Ba3Re2O9,spaceGroup:R-3m,id:mp-38972} |
| RD_648603018897_000 | computation | Reference Data From Materials Project: {formula:NbAgO3,spaceGroup:Pm-3m,id:mp-12725} |
| RD_648615166153_000 | computation | TeZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_648631430854_000 | computation | Reference Data From Materials Project: {formula:Zr4Co4Ge7,spaceGroup:I4/mmm,id:mp-22233} |
| RD_648631699593_000 | computation | Reference Data From Materials Project: {formula:Zr4AlNi2,spaceGroup:Fd-3m,id:mp-645193} |
| RD_648643213760_000 | computation | Reference Data From Materials Project: {formula:Tl2FeC5N6O,spaceGroup:Cc,id:mp-654305} |
| RD_648654294696_000 | computation | Reference Data From Materials Project: {formula:Ba2V4Cd3O15,spaceGroup:P2_12_12_1,id:mp-567038} |
| RD_648665445371_000 | computation | Reference Data From Materials Project: {formula:K12In2Se9,spaceGroup:P2_1/c,id:mp-570411} |
| RD_648665961004_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pnnm,id:mp-558025} |
| RD_648680320218_000 | computation | Reference Data From Materials Project: {formula:LiTlO2,spaceGroup:I4_1/amd,id:mp-8179} |
| RD_648699363863_000 | computation | Reference Data From Materials Project: {formula:Zr2Cr30P19,spaceGroup:P-6,id:mp-15746} |
| RD_648707815904_000 | computation | Reference Data From Materials Project: {formula:K2Sn2O3,spaceGroup:R-3m,id:mp-7502} |
| RD_648715900192_000 | computation | Reference Data From Materials Project: {formula:Li3Cr10Fe5O24,spaceGroup:Cm,id:mp-771093} |
| RD_648735869183_000 | computation | Reference Data From Materials Project: {formula:EuTa2O6,spaceGroup:Pcmn,id:mp-505434} |
| RD_648750451407_000 | computation | Reference Data From Materials Project: {formula:Cr2(PO4)3,spaceGroup:P2_1/c,id:mp-540294} |
| RD_648765895944_000 | computation | Reference Data From Materials Project: {formula:TbAl,spaceGroup:Pmca,id:mp-11225} |
| RD_648779247066_000 | computation | Reference Data From Materials Project: {formula:U3(SiC)2,spaceGroup:I4/mmm,id:mp-28838} |
| RD_648799264067_000 | computation | Reference Data From Materials Project: {formula:MnSe,spaceGroup:P6_3/mmc,id:mp-10204} |
| RD_648844112434_000 | computation | Reference Data From Materials Project: {formula:Sb8O11F2,spaceGroup:P2_1/c,id:mp-759873} |
| RD_648852176333_000 | computation | Reference Data From Materials Project: {formula:Ba(NdS2)2,spaceGroup:I-42d,id:mp-34459} |
| RD_648857058268_000 | computation | Reference Data From Materials Project: {formula:Mg2Co12As7,spaceGroup:Pmnb,id:mp-569003} |
| RD_648864046897_000 | computation | Reference Data From Materials Project: {formula:Li2AlNiO4,spaceGroup:C222_1,id:mp-770084} |
| RD_648868542036_000 | computation | Reference Data From Materials Project: {formula:Li2MoP4O13,spaceGroup:P-1,id:mp-704204} |
| RD_648878391530_000 | computation | Reference Data From Materials Project: {formula:Zn(FeO2)2,spaceGroup:P3m1,id:mp-34140} |
| RD_648904825498_000 | computation | Reference Data From Materials Project: {formula:CaZnSn,spaceGroup:P6_3mc,id:mp-31160} |
| RD_648915533723_000 | computation | Reference Data From Materials Project: {formula:Eu(SiAg)2,spaceGroup:I4/mmm,id:mp-22653} |
| RD_648931773204_000 | computation | Reference Data From Materials Project: {formula:BaTi(BO3)2,spaceGroup:R-3,id:mp-11659} |
| RD_648932561143_000 | computation | Reference Data From Materials Project: {formula:LuSnAu,spaceGroup:P6_3mc,id:mp-13302} |
| RD_648955746276_000 | computation | Reference Data From Materials Project: {formula:Al8C3N4,spaceGroup:R-3m,id:mp-541187} |
| RD_648969900282_000 | computation | Reference Data From Materials Project: {formula:Nd2GeO5,spaceGroup:P2_1/c,id:mp-28414} |
| RD_648975941423_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_648977755295_000 | computation | Reference Data From Materials Project: {formula:Tl3SbSe3,spaceGroup:P2_13,id:mp-4876} |
| RD_648991487366_000 | computation | OV in AFLOW crystal prototype A2B_mC24_12_4i_2i (metal-oxide; O2V1, ICSD #73855). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_649033009676_000 | computation | Reference Data From Materials Project: {formula:HfIr3,spaceGroup:Pm-3m,id:mp-2126} |
| RD_649045589530_000 | computation | Reference Data From Materials Project: {formula:Pr6Fe13Pb,spaceGroup:I4/mcm,id:mp-582984} |
| RD_649048001361_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:P2_1,id:mp-773408} |
| RD_649051389053_000 | computation | Reference Data From Materials Project: {formula:K2H2OsCCl5O2,spaceGroup:P2_1/c,id:mp-774223} |
| RD_649052732453_000 | computation | AsGa in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_649076064701_000 | computation | Reference Data From Materials Project: {formula:KNO2,spaceGroup:Cm,id:mp-34857} |
| RD_649076569925_000 | computation | Reference Data From Materials Project: {formula:HoSnPd,spaceGroup:Pmnb,id:mp-11764} |
| RD_649105939412_000 | computation | Reference Data From Materials Project: {formula:CdGeP2,spaceGroup:Fm-3m,id:mp-16268} |
| RD_649126911179_000 | computation | Reference Data From Materials Project: {formula:K2LaP2Se7,spaceGroup:P2_1/c,id:mp-542078} |
| RD_649136956095_000 | computation | Reference Data From Materials Project: {formula:Li2CoPCO7,spaceGroup:P2_1/m,id:mp-25482} |
| RD_649147403343_000 | computation | Reference Data From Materials Project: {formula:Li2CuSb(PO4)2,spaceGroup:P2_1/m,id:mp-772561} |
| RD_649173994715_000 | computation | Reference Data From Materials Project: {formula:VO2,spaceGroup:P-1,id:mp-849511} |
| RD_649176862945_000 | computation | Reference Data From Materials Project: {formula:BeSiOs2,spaceGroup:Fm-3m,id:mp-867107} |
| RD_649178260247_000 | computation | Reference Data From Materials Project: {formula:AlZnRh2,spaceGroup:Fm-3m,id:mp-866033} |
| RD_649186471947_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-774320} |
| RD_649188994976_000 | computation | Reference Data From Materials Project: {formula:Na4Ti7O16,spaceGroup:Pm,id:mp-761140} |
| RD_649206375263_000 | computation | Reference Data From Materials Project: {formula:Cr(PO3)3,spaceGroup:Cc,id:mp-566776} |
| RD_649212961953_000 | computation | Reference Data From Materials Project: {formula:LiTiO2,spaceGroup:Fd-3m,id:mp-6944} |
| RD_649213280427_000 | computation | Reference Data From Materials Project: {formula:Cs2NaAsO4,spaceGroup:P2_1/m,id:mp-8314} |
| RD_649216551945_000 | computation | OSi in AFLOW crystal prototype A2B_mC72_5_12c_ab5c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_649224739536_000 | computation | Reference Data From Materials Project: {formula:Na(WO3)2,spaceGroup:Fm-3m,id:mp-37307} |
| RD_649232098650_000 | computation | Reference Data From Materials Project: {formula:Hg5(BrO2)2,spaceGroup:Icma,id:mp-23543} |
| RD_649289185396_000 | computation | Reference Data From Materials Project: {formula:LiAl,spaceGroup:Fd-3m,id:mp-1067} |
| RD_649310425950_000 | computation | Reference Data From Materials Project: {formula:NdPPd,spaceGroup:P6_3/mmc,id:mp-3570} |
| RD_649310878101_000 | computation | Reference Data From Materials Project: {formula:Li3Sb3(PO4)4,spaceGroup:P2_1,id:mp-759028} |
| RD_649312723310_000 | computation | Reference Data From Materials Project: {formula:Nd(BO2)3,spaceGroup:Pmcn,id:mp-645340} |
| RD_649324622121_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_649325657677_000 | computation | Reference Data From Materials Project: {formula:Li2CuSb,spaceGroup:F-43m,id:mp-15988} |
| RD_649326181702_000 | computation | Reference Data From Materials Project: {formula:LiAsRh2,spaceGroup:Fm-3m,id:mp-862335} |
| RD_649341817891_000 | computation | Reference Data From Materials Project: {formula:Bi3Ir3O11,spaceGroup:Pn3,id:mp-772189} |
| RD_649356775256_000 | computation | C in AFLOW crystal prototype A_tI8_139_h (Hypothetical Tetrahedrally Bonded Carbon with 4-Member Rings). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_649360469589_000 | computation | Reference Data From Materials Project: {formula:Li4CrP2(O4F)2,spaceGroup:P1,id:mp-763239} |
| RD_649379057620_000 | computation | SZn in AFLOW crystal prototype AB_hP8_186_ab_ab (Moissanite-4H SiC). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_649385944863_000 | computation | Si 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_649393420568_000 | computation | Reference Data From Materials Project: {formula:Na2Nb18Tl7(PO8)9,spaceGroup:P1,id:mp-690200} |
| RD_649422038762_000 | computation | Reference Data From Materials Project: {formula:GdZnPO,spaceGroup:R-3m,id:mp-545506} |
| RD_649422271598_000 | computation | Reference Data From Materials Project: {formula:LaHO2,spaceGroup:P2_1/m,id:mp-626724} |
| RD_649424828804_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-775802} |
| RD_649435922285_000 | computation | Reference Data From Materials Project: {formula:PtO,spaceGroup:P4_2/mmc,id:mp-7947} |
| RD_649453751331_000 | computation | Reference Data From Materials Project: {formula:PrB2HF10,spaceGroup:P2_1/m,id:mp-861500} |
| RD_649466425820_000 | computation | Reference Data From Materials Project: {formula:Nd2Si2O7,spaceGroup:P4_1,id:mp-15225} |
| RD_649469334934_000 | computation | Reference Data From Materials Project: {formula:SrCoO3,spaceGroup:Pm-3m,id:mp-542102} |
| RD_649494831964_000 | computation | Reference Data From Materials Project: {formula:Dy3PbC,spaceGroup:Pm-3m,id:mp-19818} |
| RD_649495101782_000 | computation | Reference Data From Materials Project: {formula:As2SO6,spaceGroup:P22_12_1,id:mp-27230} |
| RD_649502353536_000 | computation | Reference Data From Materials Project: {formula:LiFe2(PO4)2,spaceGroup:Pb2_1a,id:mp-767831} |
| RD_649507666244_000 | computation | Reference Data From Materials Project: {formula:VSnH9(CO)3,spaceGroup:P2_1/c,id:mp-605091} |
| RD_649535485426_000 | computation | Reference Data From Materials Project: {formula:CuH12(NO)6,spaceGroup:Pnnm,id:mp-721035} |
| RD_649546922097_000 | computation | Reference Data From Materials Project: {formula:SbTePd,spaceGroup:P2_13,id:mp-10850} |
| RD_649561057685_000 | computation | Reference Data From Materials Project: {formula:Ta2Mn4O9,spaceGroup:Cc,id:mp-690508} |
| RD_649568033892_000 | computation | Reference Data From Materials Project: {formula:TiNbN2,spaceGroup:I4_1/amd,id:mp-35869} |
| RD_649576459616_000 | computation | Reference Data From Materials Project: {formula:Ho3CuGeS7,spaceGroup:P6_3,id:mp-555509} |
| RD_649578552045_000 | computation | Reference Data From Materials Project: {formula:Sr(YS2)2,spaceGroup:I-42d,id:mp-35746} |
| RD_649608130805_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe3(SbO8)2,spaceGroup:Cm,id:mp-775013} |
| RD_649608451727_000 | computation | Reference Data From Materials Project: {formula:KSb5O13,spaceGroup:C2cm,id:mp-757115} |
| RD_649616736923_000 | computation | Reference Data From Materials Project: {formula:LiVPO5,spaceGroup:Pnma,id:mp-32427} |
| RD_649622686021_000 | computation | Reference Data From Materials Project: {formula:Cs2Pt,spaceGroup:P6_3/mmc,id:mp-13548} |
| RD_649634224780_000 | computation | Reference Data From Materials Project: {formula:Cu(RhS2)2,spaceGroup:Fd-3m,id:mp-15613} |
| RD_649636274133_000 | computation | Tb 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_649642175123_000 | computation | Reference Data From Materials Project: {formula:LiCr(SO4)2,spaceGroup:Pc,id:mp-780338} |
| RD_649649164302_000 | computation | Reference Data From Materials Project: {formula:Yb2AsAu,spaceGroup:Fm-3m,id:mp-865799} |
| RD_649688426847_000 | computation | Reference Data From Materials Project: {formula:Li3Sb,spaceGroup:P6_3/mmc,id:mp-7955} |
| RD_649692582502_000 | computation | Reference Data From Materials Project: {formula:In4GeS4,spaceGroup:Pa3,id:mp-556528} |
| RD_649750589428_000 | computation | Reference Data From Materials Project: {formula:Mo3O8,spaceGroup:C2/m,id:mp-715479} |
| RD_649760700047_000 | computation | Reference Data From Materials Project: {formula:Ba5Pt2O9,spaceGroup:P321,id:mp-29787} |
| RD_649775941388_000 | computation | Reference Data From Materials Project: {formula:CsLiH4S2(NO3)2,spaceGroup:P-1,id:mp-699459} |
| RD_649782589342_000 | computation | Reference Data From Materials Project: {formula:CaY2O4,spaceGroup:Pnam,id:mp-770210} |
| RD_649783843221_000 | computation | Reference Data From Materials Project: {formula:Na3Zr2Si2PO12,spaceGroup:P1,id:mp-695354} |
| RD_649794860721_000 | computation | Reference Data From Materials Project: {formula:KMnF3,spaceGroup:Pnam,id:mp-558046} |
| RD_649807085899_000 | computation | Reference Data From Materials Project: {formula:LiFe(SiO3)2,spaceGroup:P1,id:mp-773691} |
| RD_649818662355_000 | computation | Reference Data From Materials Project: {formula:Zr6Fe23,spaceGroup:Fm-3m,id:mp-582924} |
| RD_649823004791_000 | computation | Reference Data From Materials Project: {formula:YbZnPd,spaceGroup:Pmnb,id:mp-13025} |
| RD_649851590717_000 | computation | Reference Data From Materials Project: {formula:CsSb(PO4)2,spaceGroup:P-3,id:mp-554822} |
| RD_649852300504_000 | computation | Reference Data From Materials Project: {formula:Pr2C3,spaceGroup:I-43d,id:mp-683} |
| RD_649855378498_000 | computation | Reference Data From Materials Project: {formula:NaCoO2,spaceGroup:R-3m,id:mp-18921} |
| RD_649855418250_000 | computation | Reference Data From Materials Project: {formula:DyTe,spaceGroup:Fm-3m,id:mp-2159} |
| RD_649860283773_000 | computation | Reference Data From Materials Project: {formula:KClO3,spaceGroup:R3m,id:mp-550506} |
| RD_649878337699_000 | computation | Reference Data From Materials Project: {formula:Dy5Ga3,spaceGroup:I4/mcm,id:mp-542342} |
| RD_649932474089_000 | computation | Reference Data From Materials Project: {formula:Yb2CdSe4,spaceGroup:Fd-3m,id:mp-8268} |
| RD_649932862210_000 | computation | Reference Data From Materials Project: {formula:Lu2CuRu,spaceGroup:Fm-3m,id:mp-865595} |
| RD_649982322390_000 | computation | Reference Data From Materials Project: {formula:LiHS,spaceGroup:Pmc2_1,id:mp-644419} |
| RD_649983981435_000 | computation | Reference Data From Materials Project: {formula:Yb2Zr8O19,spaceGroup:P-4m2,id:mp-676389} |
| RD_649999307347_000 | computation | Reference Data From Materials Project: {formula:AgBr,spaceGroup:F-43m,id:mp-866291} |
| RD_650006991371_000 | computation | Reference Data From Materials Project: {formula:LiNb7O12,spaceGroup:P2_1/c,id:mp-772147} |
| RD_650007822750_000 | computation | Reference Data From Materials Project: {formula:Y3H2,spaceGroup:P6_3/mmc,id:mp-569037} |
| RD_650012809577_000 | computation | Reference Data From Materials Project: {formula:Ga2WO6,spaceGroup:C2/c,id:mp-772640} |
| RD_650013316524_000 | computation | Reference Data From Materials Project: {formula:PPdSe,spaceGroup:Pbna,id:mp-3123} |
| RD_650014613798_000 | computation | BN in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_650027937670_000 | computation | Reference Data From Materials Project: {formula:BeGeRu2,spaceGroup:Fm-3m,id:mp-862713} |
| RD_650056222535_000 | computation | Reference Data From Materials Project: {formula:Mg2Pb,spaceGroup:Fm-3m,id:mp-20724} |
| RD_650062099513_000 | computation | Reference Data From Materials Project: {formula:LaMgI5,spaceGroup:Cmcm,id:mp-756578} |
| RD_650068125055_000 | computation | OSi in AFLOW crystal prototype A2B_hP12_194_cg_f (beta-Tridymite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_650074954611_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:Pna2_1,id:mp-761399} |
| RD_650090198643_000 | computation | Reference Data From Materials Project: {formula:UCu5,spaceGroup:F-43m,id:mp-510148} |
| RD_650091748355_000 | computation | Reference Data From Materials Project: {formula:Sn2OF2,spaceGroup:C2/m,id:mp-27480} |
| RD_650113984734_000 | computation | Reference Data From Materials Project: {formula:Er2Sn2O7,spaceGroup:Fd-3m,id:mp-3688} |
| RD_650116605869_000 | computation | Reference Data From Materials Project: {formula:CaLa9Ti5Cr5O30,spaceGroup:P1,id:mp-694926} |
| RD_650123756641_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3SbO8,spaceGroup:P4_332,id:mp-775393} |
| RD_650125536025_000 | computation | Reference Data From Materials Project: {formula:Li7V7P6(O8F)3,spaceGroup:P6_3,id:mp-763895} |
| RD_650126719684_000 | computation | Reference Data From Materials Project: {formula:Ba3YIr2O9,spaceGroup:P6_3mc,id:mp-540739} |
| RD_650135242642_000 | computation | Reference Data From Materials Project: {formula:ThO2,spaceGroup:Fm-3m,id:mp-643} |
| RD_650174366629_000 | computation | OV 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_650176282802_000 | computation | Reference Data From Materials Project: {formula:Ba(NiP2)2,spaceGroup:Immm,id:mp-571420} |
| RD_650208314997_000 | computation | Reference Data From Materials Project: {formula:Pr6Ti2S7O6,spaceGroup:P2_1/m,id:mp-556737} |
| RD_650222758081_000 | computation | Reference Data From Materials Project: {formula:Hf3N4,spaceGroup:R-3m,id:mp-754434} |
| RD_650246648430_000 | computation | Reference Data From Materials Project: {formula:AcAl3,spaceGroup:P6_3/mmc,id:mp-862617} |
| RD_650250347335_000 | computation | Ge in AFLOW crystal prototype A_oI4_74_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_650276452968_000 | computation | Reference Data From Materials Project: {formula:NaVAsCO7,spaceGroup:P2_1,id:mp-774241} |
| RD_650302312775_000 | computation | Reference Data From Materials Project: {formula:LaGeI,spaceGroup:P-3m1,id:mp-568574} |
| RD_650327637271_000 | computation | Reference Data From Materials Project: {formula:Yb8Ba5Ni4O21,spaceGroup:I4/m,id:mp-561879} |
| RD_650343648006_000 | computation | Reference Data From Materials Project: {formula:AgH8O5,spaceGroup:P2_12_12_1,id:mp-769295} |
| RD_650347156599_000 | computation | ClF in AFLOW crystal prototype AB_mP8_14_e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_650349948149_000 | computation | Reference Data From Materials Project: {formula:KFe(MoO4)2,spaceGroup:P-3c1,id:mp-567452} |
| RD_650366555828_000 | computation | Reference Data From Materials Project: {formula:MgV2PbO7,spaceGroup:P2_1/c,id:mp-565765} |
| RD_650367078646_000 | computation | Cs in AFLOW crystal prototype A_oP4_62_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_650387599142_000 | computation | Reference Data From Materials Project: {formula:Ni(PO3)3,spaceGroup:P-1,id:mp-767052} |
| RD_650389564685_000 | computation | Reference Data From Materials Project: {formula:Ba5Cu4ClF17,spaceGroup:P-62m,id:mp-559141} |
| RD_650418275617_000 | computation | Reference Data From Materials Project: {formula:LiAgF4,spaceGroup:P2_1/c,id:mp-761914} |
| RD_650429809894_000 | computation | Reference Data From Materials Project: {formula:Li2V(Si2O5)3,spaceGroup:P2_1,id:mp-767204} |
| RD_650436055327_000 | computation | Reference Data From Materials Project: {formula:Ba4Al3Cu2F21,spaceGroup:P2_12_12_1,id:mp-553943} |
| RD_650454317502_000 | computation | Reference Data From Materials Project: {formula:Sm4Bi3,spaceGroup:I-43d,id:mp-23283} |
| RD_650458126290_000 | computation | Reference Data From Materials Project: {formula:Li2HgPd,spaceGroup:Fm-3m,id:mp-865731} |
| RD_650460678404_000 | computation | Reference Data From Materials Project: {formula:MgGaNi2,spaceGroup:Fm-3m,id:mp-865092} |
| RD_650462408861_000 | computation | Reference Data From Materials Project: {formula:U(Ni2P)2,spaceGroup:P4_2/mnm,id:mp-20048} |
| RD_650468436419_000 | computation | Reference Data From Materials Project: {formula:ScNi2,spaceGroup:Fd-3m,id:mp-850} |
| RD_650476772242_000 | computation | Reference Data From Materials Project: {formula:V(PO3)4,spaceGroup:C2/c,id:mp-32490} |
| RD_650485843275_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764447} |
| RD_650502044949_000 | computation | Reference Data From Materials Project: {formula:Sm25Ni49P33,spaceGroup:P-6m2,id:mp-680451} |
| RD_650530394447_000 | computation | Reference Data From Materials Project: {formula:B2H10C2NClO3,spaceGroup:P-1,id:mp-554977} |
| RD_650533738420_000 | computation | Reference Data From Materials Project: {formula:CuAs2,spaceGroup:Pmnn,id:mp-21859} |
| RD_650544144091_000 | computation | Reference Data From Materials Project: {formula:HfCo3B2,spaceGroup:P6/mmm,id:mp-7804} |
| RD_650577989837_000 | computation | Reference Data From Materials Project: {formula:Li9V3P8O29,spaceGroup:P1,id:mp-765489} |
| RD_650582472881_000 | computation | Reference Data From Materials Project: {formula:CdBiO3,spaceGroup:R3,id:mp-755478} |
| RD_650598914664_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_036244332807_000 and ClusterEnergyAndForces_4atom_Si__TE_036244332807_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_650604284677_000 | computation | Reference Data From Materials Project: {formula:YMgTl,spaceGroup:F-43m,id:mp-962061} |
| RD_650631244870_000 | computation | Reference Data From Materials Project: {formula:SNF,spaceGroup:P-42_1c,id:mp-4937} |
| RD_650653917006_000 | computation | Reference Data From Materials Project: {formula:UNi2Sn,spaceGroup:Fm-3m,id:mp-672374} |
| RD_650664598206_000 | computation | Reference Data From Materials Project: {formula:BaZr2F10,spaceGroup:C2/c,id:mp-505400} |
| RD_650709433724_000 | computation | Reference Data From Materials Project: {formula:RbCl,spaceGroup:Fm-3m,id:mp-23295} |
| RD_650712154877_000 | computation | Reference Data From Materials Project: {formula:K8TeP8(H5O16)2,spaceGroup:P-1,id:mp-707490} |
| RD_650716143018_000 | computation | Reference Data From Materials Project: {formula:Sr(SiAg)2,spaceGroup:I4/mmm,id:mp-7880} |
| RD_650756612226_000 | computation | Reference Data From Materials Project: {formula:TiBrO,spaceGroup:P2/m,id:mp-647004} |
| RD_650767365799_000 | computation | Reference Data From Materials Project: {formula:LiSn4Au3,spaceGroup:P6_3mc,id:mp-31301} |
| RD_650772838414_000 | computation | Reference Data From Materials Project: {formula:Nd(BOs)4,spaceGroup:P4_2/n,id:mp-15323} |
| RD_650786071895_000 | computation | Reference Data From Materials Project: {formula:VSnO4,spaceGroup:Cmmm,id:mp-761361} |
| RD_650788931509_000 | computation | Reference Data From Materials Project: {formula:LiVP2H5O9,spaceGroup:Pn2_1a,id:mp-774186} |
| RD_650789946432_000 | computation | Reference Data From Materials Project: {formula:K2CoSe2,spaceGroup:Imcb,id:mp-8768} |
| RD_650791605175_000 | computation | Reference Data From Materials Project: {formula:AuSeBr,spaceGroup:Pnam,id:mp-27199} |
| RD_650793887936_000 | computation | Reference Data From Materials Project: {formula:Ti17(NO4)6,spaceGroup:P-1,id:mp-849270} |
| RD_650795535537_000 | computation | Reference Data From Materials Project: {formula:Cu3B7BrO13,spaceGroup:F-43c,id:mp-554590} |
| RD_650809410450_000 | computation | Reference Data From Materials Project: {formula:KGd(WO4)2,spaceGroup:C2/c,id:mp-565752} |
| RD_650816612354_000 | computation | Reference Data From Materials Project: {formula:HfN,spaceGroup:Fm-3m,id:mp-2828} |
| RD_650823982936_000 | computation | Reference Data From Materials Project: {formula:Na5LiCo2P2(CO7)2,spaceGroup:Pm,id:mp-761297} |
| RD_650825933927_000 | computation | Reference Data From Materials Project: {formula:PrCu(MoO4)2,spaceGroup:Pcab,id:mp-566984} |
| RD_650829352890_000 | computation | Reference Data From Materials Project: {formula:RbHSO4,spaceGroup:Pc,id:mp-707377} |
| RD_650829848114_000 | computation | Rb in AFLOW crystal prototype A_oF16_70_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_650830181065_000 | computation | Reference Data From Materials Project: {formula:Ca2NF,spaceGroup:I4_1/amd,id:mp-33588} |
| RD_650833773003_000 | computation | Reference Data From Materials Project: {formula:Rh2O3,spaceGroup:Pbca,id:mp-613620} |
| RD_650850138361_000 | computation | Reference Data From Materials Project: {formula:PrAl2Ni3,spaceGroup:P6/mmm,id:mp-10897} |
| RD_650852300523_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_650856592452_000 | computation | Reference Data From Materials Project: {formula:Gd2MnGa6,spaceGroup:Fm-3m,id:mp-636619} |
| RD_650865643238_000 | computation | Reference Data From Materials Project: {formula:Pr12C6I17,spaceGroup:C2/c,id:mp-23409} |
| RD_650868360887_000 | computation | Reference Data From Materials Project: {formula:Li2CoNiO4,spaceGroup:P2/m,id:mp-765798} |
| RD_650907563240_000 | computation | Reference Data From Materials Project: {formula:Na2ScCuF7,spaceGroup:Pmcn,id:mp-21527} |
| RD_650918317442_000 | computation | Reference Data From Materials Project: {formula:PuPd3,spaceGroup:I4/mmm,id:mp-861601} |
| RD_650924079080_000 | computation | Reference Data From Materials Project: {formula:CoF2,spaceGroup:P4_2/mnm,id:mp-556520} |
| RD_650958904635_000 | computation | Reference Data From Materials Project: {formula:FeN,spaceGroup:P6_3/mmc,id:mp-12120} |
| RD_650969457121_000 | computation | Reference Data From Materials Project: {formula:Bi6W4O21,spaceGroup:P1,id:mp-691131} |
| RD_651010255374_000 | computation | Reference Data From Materials Project: {formula:VSiRu2,spaceGroup:Fm-3m,id:mp-865507} |
| RD_651047227892_000 | computation | Reference Data From Materials Project: {formula:LiTi2Co3O10,spaceGroup:P1,id:mp-762834} |
| RD_651068265153_000 | computation | Reference Data From Materials Project: {formula:TiZnO3,spaceGroup:P-1,id:mp-635713} |
| RD_651078120280_000 | computation | Reference Data From Materials Project: {formula:S2N2O,spaceGroup:P2_1/c,id:mp-504826} |
| RD_651090865421_000 | computation | Reference Data From Materials Project: {formula:LiSc2Ir,spaceGroup:Fm-3m,id:mp-861616} |
| RD_651112898310_000 | computation | Reference Data From Materials Project: {formula:InNi,spaceGroup:P6/mmm,id:mp-19876} |
| RD_651121143142_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570613} |
| RD_651139203262_000 | computation | Reference Data From Materials Project: {formula:Sm2WO6,spaceGroup:C2/c,id:mp-773189} |
| RD_651147071181_000 | computation | Reference Data From Materials Project: {formula:ScU3Sb5,spaceGroup:P6_3/mcm,id:mp-13243} |
| RD_651147229721_000 | computation | PdTi in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_651166986761_000 | computation | OTi in AFLOW crystal prototype AB_mC20_12_a2i_d2i (OTi, ICSD #56694). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_651171474644_000 | computation | Reference Data From Materials Project: {formula:Ti2PbC,spaceGroup:P6_3/mmc,id:mp-20661} |
| RD_651179137011_000 | computation | Reference Data From Materials Project: {formula:WOF4,spaceGroup:C2/c,id:mp-765209} |
| RD_651181257158_000 | computation | Reference Data From Materials Project: {formula:Eu4Au2O9,spaceGroup:Pbna,id:mp-21787} |
| RD_651189172830_000 | computation | Reference Data From Materials Project: {formula:Ti3Bi,spaceGroup:P6_3/mmc,id:mp-866201} |
| RD_651198339498_000 | computation | Reference Data From Materials Project: {formula:Li4TiCo2Ni3(PO4)6,spaceGroup:P1,id:mp-778251} |
| RD_651203688058_000 | computation | Reference Data From Materials Project: {formula:Na5Ca2Al(PO4)4,spaceGroup:Cc,id:mp-559777} |
| RD_651205257952_000 | computation | Reference Data From Materials Project: {formula:Na2SeO3,spaceGroup:P2_1/c,id:mp-5416} |
| RD_651207880067_000 | computation | Reference Data From Materials Project: {formula:LiFeS2,spaceGroup:P-3m1,id:mp-756094} |
| RD_651209666479_000 | computation | Reference Data From Materials Project: {formula:Yb2LiHg,spaceGroup:Fm-3m,id:mp-864781} |
| RD_651222418618_000 | computation | Reference Data From Materials Project: {formula:RbVOF3,spaceGroup:Pmcb,id:mp-565881} |
| RD_651249663243_000 | computation | Reference Data From Materials Project: {formula:CsSmGeS4,spaceGroup:P2_12_12_1,id:mp-556979} |
| RD_651252133210_000 | computation | Reference Data From Materials Project: {formula:Mn3Al9Si,spaceGroup:P6_3/mmc,id:mp-15819} |
| RD_651254670724_000 | computation | Reference Data From Materials Project: {formula:LiVCr(P2O7)2,spaceGroup:P1,id:mp-765165} |
| RD_651259224019_000 | computation | Reference Data From Materials Project: {formula:Ca4Zn2Cu3P5,spaceGroup:P6_3/mmc,id:mp-669391} |
| RD_651261070044_000 | computation | Reference Data From Materials Project: {formula:SiH9C4F3,spaceGroup:P2_1/m,id:mp-23750} |
| RD_651286290659_000 | computation | Reference Data From Materials Project: {formula:Li2FeF6,spaceGroup:C2/m,id:mp-777463} |
| RD_651295360808_000 | computation | Reference Data From Materials Project: {formula:K3Nb3Ge2O13,spaceGroup:P-62m,id:mp-541626} |
| RD_651322765578_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_449294764291_000 and ClusterEnergyAndForces_3atom_Si__TE_449294764291_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_651324382513_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3V3O12,spaceGroup:P-1,id:mp-763632} |
| RD_651346332958_000 | computation | Reference Data From Materials Project: {formula:Lu2Al3Co,spaceGroup:P6_3/mmc,id:mp-16490} |
| RD_651355138401_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(PO4)2,spaceGroup:Pm,id:mp-778307} |
| RD_651357961769_000 | computation | Reference Data From Materials Project: {formula:ScMnRh2,spaceGroup:Fm-3m,id:mp-867850} |
| RD_651375947632_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:P6_422,id:mp-24973} |
| RD_651389440092_000 | computation | Reference Data From Materials Project: {formula:BiBCl,spaceGroup:F-43m,id:mp-631539} |
| RD_651395016396_000 | computation | Reference Data From Materials Project: {formula:Rb2TaCuSe4,spaceGroup:Fddd,id:mp-11924} |
| RD_651416003655_000 | computation | Reference Data From Materials Project: {formula:LiSb2(PO4)3,spaceGroup:P2_1/c,id:mp-684508} |
| RD_651449646997_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:Cc,id:mp-778333} |
| RD_651453062867_000 | computation | Reference Data From Materials Project: {formula:Bi2(SO4)3,spaceGroup:C2/c,id:mp-768467} |
| RD_651453592582_000 | computation | Reference Data From Materials Project: {formula:PuRh3C,spaceGroup:Pm-3m,id:mp-510492} |
| RD_651454723562_000 | computation | Reference Data From Materials Project: {formula:KC10,spaceGroup:Im3,id:mp-16791} |
| RD_651463966506_000 | computation | Reference Data From Materials Project: {formula:TlSbS2,spaceGroup:P-1,id:mp-676540} |
| RD_651523957180_000 | computation | Reference Data From Materials Project: {formula:NaClO3,spaceGroup:P2_13,id:mp-608156} |
| RD_651526800201_000 | computation | Reference Data From Materials Project: {formula:ZnGa3N3O,spaceGroup:P1,id:mp-554674} |
| RD_651526807998_000 | computation | Reference Data From Materials Project: {formula:NaVF3,spaceGroup:Pm-3m,id:mp-555391} |
| RD_651552800243_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P2_1/c,id:mp-765449} |
| RD_651564292317_000 | computation | Reference Data From Materials Project: {formula:BaV10O15,spaceGroup:Cmce,id:mp-19458} |
| RD_651571652112_000 | computation | Reference Data From Materials Project: {formula:Pm2MgGa,spaceGroup:Fm-3m,id:mp-863705} |
| RD_651586521865_000 | computation | Reference Data From Materials Project: {formula:YFe5,spaceGroup:P6/mmm,id:mp-11385} |
| RD_651589029498_000 | computation | Reference Data From Materials Project: {formula:K6InTe4Cl,spaceGroup:P6_3mc,id:mp-568916} |
| RD_651625814178_000 | computation | Reference Data From Materials Project: {formula:CsZnPO4,spaceGroup:P2_1nb,id:mp-559752} |
| RD_651626958051_000 | computation | Reference Data From Materials Project: {formula:Ag6Ge2O7,spaceGroup:P2_1,id:mp-15487} |
| RD_651627355824_000 | computation | Reference Data From Materials Project: {formula:Mn3O4,spaceGroup:Pm,id:mp-638270} |
| RD_651638994340_000 | computation | Reference Data From Materials Project: {formula:HoLuO3,spaceGroup:Pbnm,id:mp-770472} |
| RD_651673959391_000 | computation | Reference Data From Materials Project: {formula:Rb8SnO6,spaceGroup:P6_3cm,id:mp-769294} |
| RD_651698014465_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-781618} |
| RD_651698950317_000 | computation | Reference Data From Materials Project: {formula:CaV2CuO7,spaceGroup:P2/c,id:mp-566974} |
| RD_651704010123_000 | computation | Reference Data From Materials Project: {formula:HoBrO,spaceGroup:R-3m,id:mp-755565} |
| RD_651725970226_000 | computation | Reference Data From Materials Project: {formula:SrCu5,spaceGroup:P6/mmm,id:mp-2726} |
| RD_651733374104_000 | computation | Reference Data From Materials Project: {formula:Si2Mo4P6O25,spaceGroup:P-3,id:mp-579613} |
| RD_651743590976_000 | computation | Reference Data From Materials Project: {formula:YbNiO3,spaceGroup:Pbnm,id:mp-19249} |
| RD_651758543828_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2P4H3O16,spaceGroup:P1,id:mp-771909} |
| RD_651763563311_000 | computation | MnO in AFLOW crystal prototype AB2_oP12_62_c_2c (metal-oxide; Mn1O2, ICSD #171866). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_651766410172_000 | computation | Reference Data From Materials Project: {formula:NbI5,spaceGroup:P2_1/c,id:mp-31487} |
| RD_651766773142_000 | computation | Reference Data From Materials Project: {formula:LuPb3,spaceGroup:Pm-3m,id:mp-11494} |
| RD_651818173884_000 | computation | Reference Data From Materials Project: {formula:Fe12As5,spaceGroup:R32,id:mp-17977} |
| RD_651832075924_000 | computation | Reference Data From Materials Project: {formula:Sc2AlZn,spaceGroup:Fm-3m,id:mp-862548} |
| RD_651840921383_000 | computation | Reference Data From Materials Project: {formula:CaP2(HO2)4,spaceGroup:P-1,id:mp-706585} |
| RD_651842977037_000 | computation | Reference Data From Materials Project: {formula:Zn(FeO2)2,spaceGroup:P1,id:mp-743547} |
| RD_651844288187_000 | computation | Reference Data From Materials Project: {formula:Li3Co3SbO8,spaceGroup:P-1,id:mp-772208} |
| RD_651853114721_000 | computation | Reference Data From Materials Project: {formula:PdO2,spaceGroup:Fm-3m,id:mp-752735} |
| RD_651858354160_000 | computation | Reference Data From Materials Project: {formula:RuO4,spaceGroup:P-43n,id:mp-554791} |
| RD_651865465751_000 | computation | Reference Data From Materials Project: {formula:BRu3H6C6O19F4,spaceGroup:Pmn2_1,id:mp-699265} |
| RD_651873224448_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-780830} |
| RD_651884033172_000 | computation | Reference Data From Materials Project: {formula:LiMn3OF8,spaceGroup:Pc,id:mp-763875} |
| RD_651886223827_000 | computation | Reference Data From Materials Project: {formula:Co3W3N,spaceGroup:Fd-3m,id:mp-541595} |
| RD_651914477711_000 | computation | Reference Data From Materials Project: {formula:Li4V3Cr3(SnO8)2,spaceGroup:P1,id:mp-777670} |
| RD_651925965691_000 | computation | Reference Data From Materials Project: {formula:Mg5Pd2,spaceGroup:P6_3/mmc,id:mp-2406} |
| RD_651928861935_000 | computation | Reference Data From Materials Project: {formula:K(V5S8)3,spaceGroup:P-1,id:mp-676628} |
| RD_651933693632_000 | computation | IRb 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_651957082552_000 | computation | Reference Data From Materials Project: {formula:LiInSe2,spaceGroup:P2_1nb,id:mp-20310} |
| RD_651981095789_000 | computation | Reference Data From Materials Project: {formula:Ti2TcNi,spaceGroup:Fm-3m,id:mp-865878} |
| RD_651985999520_000 | computation | Reference Data From Materials Project: {formula:Sr4Sn2Se9,spaceGroup:Pmcb,id:mp-570983} |
| RD_651996034155_000 | computation | Reference Data From Materials Project: {formula:Pb,spaceGroup:Fm-3m,id:mp-20483} |
| RD_652025764107_000 | computation | Reference Data From Materials Project: {formula:Cs2NaSmCl6,spaceGroup:Fm-3m,id:mp-580541} |
| RD_652050241207_000 | computation | Reference Data From Materials Project: {formula:Rb5Te3H4NCl18,spaceGroup:P3m1,id:mp-677467} |
| RD_652054896240_000 | computation | Reference Data From Materials Project: {formula:K2Nb6Ag(PO8)3,spaceGroup:C2,id:mp-686747} |
| RD_652057896934_000 | computation | Reference Data From Materials Project: {formula:KSb,spaceGroup:P2_1/c,id:mp-1536} |
| RD_652064992829_000 | computation | Reference Data From Materials Project: {formula:FeBi25O39,spaceGroup:R3,id:mp-698573} |
| RD_652068811163_000 | computation | Reference Data From Materials Project: {formula:V6PbO11,spaceGroup:P6_3mc,id:mp-619128} |
| RD_652068956014_000 | computation | Reference Data From Materials Project: {formula:LiCaNiF6,spaceGroup:P-31c,id:mp-559584} |
| RD_652076717613_000 | computation | Reference Data From Materials Project: {formula:NaGd(PO3)4,spaceGroup:P2_1/c,id:mp-561131} |
| RD_652083593808_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_652101146163_000 | computation | Reference Data From Materials Project: {formula:Nb3Au,spaceGroup:Pm-3n,id:mp-2752} |
| RD_652105690233_000 | computation | Reference Data From Materials Project: {formula:KAlO,spaceGroup:Cc,id:mp-35893} |
| RD_652112111813_000 | computation | Reference Data From Materials Project: {formula:Li3Mn5O10,spaceGroup:P-1,id:mp-763693} |
| RD_652158908950_000 | computation | Reference Data From Materials Project: {formula:Li2Cu(PO3)3,spaceGroup:P2_12_12_1,id:mp-849327} |
| RD_652180076802_000 | computation | Reference Data From Materials Project: {formula:Ce2SiSeO4,spaceGroup:Pbcm,id:mp-542664} |
| RD_652180898786_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2P2(CO7)2,spaceGroup:P-1,id:mp-770177} |
| RD_652199440434_000 | computation | Reference Data From Materials Project: {formula:Li2VPO4F,spaceGroup:P1,id:mp-25630} |
| RD_652203142622_000 | computation | Reference Data From Materials Project: {formula:BaNd2BeO5,spaceGroup:P2_1/c,id:mp-17836} |
| RD_652214558810_000 | computation | Reference Data From Materials Project: {formula:In5(BiS4)3,spaceGroup:C2/m,id:mp-504646} |
| RD_652224167034_000 | computation | Reference Data From Materials Project: {formula:K4CaU3O12,spaceGroup:Im-3m,id:mp-16137} |
| RD_652232810627_000 | computation | Reference Data From Materials Project: {formula:NaTi2(PO4)3,spaceGroup:P1,id:mp-776567} |
| RD_652235676669_000 | computation | Reference Data From Materials Project: {formula:SrLaTl(AsO4)2,spaceGroup:P3_2,id:mp-685195} |
| RD_652257500886_000 | computation | Reference Data From Materials Project: {formula:Sr6La2Ta3Al5O24,spaceGroup:R-3m,id:mp-676456} |
| RD_652259624661_000 | computation | Reference Data From Materials Project: {formula:NbIrS4,spaceGroup:C2/m,id:mp-33670} |
| RD_652261426383_000 | computation | Reference Data From Materials Project: {formula:LiMn2O3F,spaceGroup:Pnma,id:mp-767131} |
| RD_652264582559_000 | computation | Reference Data From Materials Project: {formula:YbBa2ReO6,spaceGroup:Fm-3m,id:mp-13935} |
| RD_652274014255_000 | computation | Reference Data From Materials Project: {formula:SmTlO2,spaceGroup:R-3m,id:mp-754933} |
| RD_652275570438_000 | computation | Reference Data From Materials Project: {formula:Yb2AgPb,spaceGroup:Fm-3m,id:mp-865662} |
| RD_652275744847_000 | computation | FLi 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_652277133169_000 | computation | Reference Data From Materials Project: {formula:Na2VCuF7,spaceGroup:Pmcn,id:mp-624383} |
| RD_652281320307_000 | computation | SeZn 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_652281510139_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_652283254447_000 | computation | Reference Data From Materials Project: {formula:HoLuMg2,spaceGroup:Fm-3m,id:mp-864799} |
| RD_652296678000_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_225781560049_000 and ClusterEnergyAndForces_5atom_Si__TE_225781560049_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_652299658674_000 | computation | Reference Data From Materials Project: {formula:PrInAu2,spaceGroup:Fm-3m,id:mp-570611} |
| RD_652344109846_000 | computation | Reference Data From Materials Project: {formula:MnP4O11,spaceGroup:P2_1/c,id:mp-556495} |
| RD_652361435930_000 | computation | Reference Data From Materials Project: {formula:TlCu7S4,spaceGroup:P4/n,id:mp-21964} |
| RD_652372413022_000 | computation | Reference Data From Materials Project: {formula:NiBiO3,spaceGroup:Pbnm,id:mp-646522} |
| RD_652380751001_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2P2(CO7)2,spaceGroup:P2_1/m,id:mp-770319} |
| RD_652384704887_000 | computation | Reference Data From Materials Project: {formula:Na3MgC2ClO6,spaceGroup:Fd-3m,id:mp-566231} |
| RD_652386235643_000 | computation | Reference Data From Materials Project: {formula:Ca3AsBr3,spaceGroup:Pm-3m,id:mp-27294} |
| RD_652387822391_000 | computation | Reference Data From Materials Project: {formula:Ti3CrNi2(PO4)6,spaceGroup:R3,id:mp-777498} |
| RD_652390591760_000 | computation | Reference Data From Materials Project: {formula:Li3Cu3(PO4)2,spaceGroup:P1,id:mp-773135} |
| RD_652395543700_000 | computation | HgS in AFLOW crystal prototype AB_hP6_154_a_b (Cinnabar). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_652402561706_000 | computation | Reference Data From Materials Project: {formula:Bi2Pb2Se5,spaceGroup:P-3m1,id:mp-570930} |
| RD_652405648776_000 | computation | Reference Data From Materials Project: {formula:BH6CN3F4,spaceGroup:R3m,id:mp-862539} |
| RD_652406499606_000 | computation | Reference Data From Materials Project: {formula:Fe5O3F7,spaceGroup:P1,id:mp-781375} |
| RD_652413197754_000 | computation | Reference Data From Materials Project: {formula:Mn(GaS2)2,spaceGroup:C2/c,id:mp-662815} |
| RD_652420006534_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Pn2_1a,id:mp-540248} |
| RD_652427401717_000 | computation | Reference Data From Materials Project: {formula:YbCd6,spaceGroup:I23,id:mp-680604} |
| RD_652435232911_000 | computation | Reference Data From Materials Project: {formula:Sr(AlCl4)2,spaceGroup:P2/c,id:mp-628726} |
| RD_652443973261_000 | computation | Reference Data From Materials Project: {formula:K2Cd(AuS)4,spaceGroup:Icma,id:mp-557832} |
| RD_652446051431_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_453817456705_000 and ClusterEnergyAndForces_6atom_Si__TE_453817456705_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_652489416933_000 | computation | Reference Data From Materials Project: {formula:Li2Co3NiO8,spaceGroup:C2/m,id:mp-778768} |
| RD_652490368812_000 | computation | Reference Data From Materials Project: {formula:Na2MnPCO7,spaceGroup:P1,id:mp-768058} |
| RD_652510767323_000 | computation | Reference Data From Materials Project: {formula:RbC,spaceGroup:Pmnb,id:mp-10821} |
| RD_652527649409_000 | computation | Reference Data From Materials Project: {formula:NbBi2Mo,spaceGroup:F-43m,id:mp-631441} |
| RD_652532199673_000 | computation | Reference Data From Materials Project: {formula:KGaI4,spaceGroup:P2_1/c,id:mp-29402} |
| RD_652538649770_000 | computation | Bi in AFLOW crystal prototype A_mP2_10_m. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_652548413510_000 | computation | Reference Data From Materials Project: {formula:Co2Ge,spaceGroup:P6_3/mmc,id:mp-1667} |
| RD_652555234391_000 | computation | Reference Data From Materials Project: {formula:Li2AlCoO4,spaceGroup:P2_1/c,id:mp-771906} |
| RD_652565019618_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Cr(PO4)12,spaceGroup:P1,id:mp-776829} |
| RD_652595787451_000 | computation | Reference Data From Materials Project: {formula:K2BiPWO8,spaceGroup:Ibca,id:mp-566769} |
| RD_652598937311_000 | computation | Ti in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_652604472378_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_652628751564_000 | computation | Reference Data From Materials Project: {formula:MnCr2Ni3(PO4)6,spaceGroup:R3,id:mp-777895} |
| RD_652632642914_000 | computation | Reference Data From Materials Project: {formula:Fe3H4(S2O9)2,spaceGroup:P2_1/c,id:mp-743859} |
| RD_652632994136_000 | computation | Reference Data From Materials Project: {formula:TiZnPd2,spaceGroup:Fm-3m,id:mp-865079} |
| RD_652640984465_000 | computation | Reference Data From Materials Project: {formula:Ca3Tl,spaceGroup:Fm-3m,id:mp-30482} |
| RD_652651070702_000 | computation | Reference Data From Materials Project: {formula:PmAgHg2,spaceGroup:Fm-3m,id:mp-862874} |
| RD_652671080488_000 | computation | Reference Data From Materials Project: {formula:CsGa3,spaceGroup:I-4m2,id:mp-574338} |
| RD_652679038612_000 | computation | Reference Data From Materials Project: {formula:Pm2CuPt,spaceGroup:Fm-3m,id:mp-863669} |
| RD_652686683183_000 | computation | Reference Data From Materials Project: {formula:Ba2Cd3Bi4,spaceGroup:Ccme,id:mp-568744} |
| RD_652694751242_000 | computation | Reference Data From Materials Project: {formula:Bi(PO3)4,spaceGroup:C2/c,id:mp-504355} |
| RD_652699035841_000 | computation | Reference Data From Materials Project: {formula:Ti6Ni16Ge7,spaceGroup:Fm-3m,id:mp-582759} |
| RD_652710208465_000 | computation | Reference Data From Materials Project: {formula:K2VH4C4O9,spaceGroup:Pbca,id:mp-601777} |
| RD_652716149923_000 | computation | Reference Data From Materials Project: {formula:LiCd4Ge5HO15,spaceGroup:P-1,id:mp-24405} |
| RD_652753643858_000 | computation | S in AFLOW crystal prototype A_oF128_70_4h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_652759394236_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_652768007310_000 | computation | Reference Data From Materials Project: {formula:UVAgO6,spaceGroup:P2_1/c,id:mp-622619} |
| RD_652769106774_000 | computation | Reference Data From Materials Project: {formula:K2HfF6,spaceGroup:Pm,id:mp-676802} |
| RD_652776246425_000 | computation | Reference Data From Materials Project: {formula:SmMg2Ni9,spaceGroup:R-3m,id:mp-569494} |
| RD_652798385198_000 | computation | Reference Data From Materials Project: {formula:LaBr,spaceGroup:R-3m,id:mp-27679} |
| RD_652805160317_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe(PO4)4,spaceGroup:Pm,id:mp-773519} |
| RD_652811731790_000 | computation | Reference Data From Materials Project: {formula:EuCs2KCl6,spaceGroup:Fm-3m,id:mp-579605} |
| RD_652836807584_000 | computation | Reference Data From Materials Project: {formula:Yb(FeSi)2,spaceGroup:I4/mmm,id:mp-2866} |
| RD_652866717217_000 | computation | Reference Data From Materials Project: {formula:LiV4CuO12,spaceGroup:P1,id:mp-775536} |
| RD_652883948738_000 | computation | Reference Data From Materials Project: {formula:Th(AlC)4,spaceGroup:I4/m,id:mp-15123} |
| RD_652901595258_000 | computation | Reference Data From Materials Project: {formula:PuO,spaceGroup:Fm-3m,id:mp-806} |
| RD_652913574744_000 | computation | Reference Data From Materials Project: {formula:Na4CrH8SO7,spaceGroup:P2_1/c,id:mp-775341} |
| RD_652916905546_000 | computation | Reference Data From Materials Project: {formula:LaInW,spaceGroup:F-43m,id:mp-631430} |
| RD_652920767136_000 | computation | Reference Data From Materials Project: {formula:Li4V3Cr2Fe3O16,spaceGroup:P1,id:mp-778220} |
| RD_652946576773_000 | computation | OTi in AFLOW crystal prototype A11B6_mC68_12_11i_6i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_652953806015_000 | computation | Reference Data From Materials Project: {formula:LiZrAu2,spaceGroup:Fm-3m,id:mp-865924} |
| RD_652955395631_000 | computation | Reference Data From Materials Project: {formula:NiH4C2(S2N)2,spaceGroup:P2_1/c,id:mp-600159} |
| RD_652959778615_000 | computation | Reference Data From Materials Project: {formula:LiCo2OF3,spaceGroup:R-3m,id:mp-764003} |
| RD_652980657709_000 | computation | Reference Data From Materials Project: {formula:Rb3Nd2(NO3)9,spaceGroup:P4_332,id:mp-667380} |
| RD_652996740999_000 | computation | Reference Data From Materials Project: {formula:TmAgSn,spaceGroup:P-62m,id:mp-2990} |
| RD_653014633129_000 | computation | Reference Data From Materials Project: {formula:BaSbF5,spaceGroup:Pbcm,id:mp-18099} |
| RD_653018972451_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3(P2O7)2,spaceGroup:P2_1/c,id:mp-32373} |
| RD_653033208392_000 | computation | Reference Data From Materials Project: {formula:EuCuSn2,spaceGroup:Ccmm,id:mp-13045} |
| RD_653035965359_000 | computation | Reference Data From Materials Project: {formula:CsFe(SO4)2,spaceGroup:P-3,id:mp-565430} |
| RD_653037289652_000 | computation | Reference Data From Materials Project: {formula:Mn2ZnH12(NO2)4,spaceGroup:F-43m,id:mp-542904} |
| RD_653046927724_000 | computation | Reference Data From Materials Project: {formula:Ba3P2,spaceGroup:I-42d,id:mp-32417} |
| RD_653055741831_000 | computation | Reference Data From Materials Project: {formula:BH2N,spaceGroup:P4_32_12,id:mp-29475} |
| RD_653066126184_000 | computation | Reference Data From Materials Project: {formula:Li2V3(PO4)3,spaceGroup:C2,id:mp-773679} |
| RD_653090667809_000 | computation | Reference Data From Materials Project: {formula:Ba5Al2In2IrClO13,spaceGroup:P6_3/mmc,id:mp-559534} |
| RD_653094592728_000 | computation | Nb in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_653132436977_000 | computation | Reference Data From Materials Project: {formula:RbCoF3,spaceGroup:P6_3/mmc,id:mp-554891} |
| RD_653152239686_000 | computation | Reference Data From Materials Project: {formula:V3Cd,spaceGroup:Pm-3n,id:mp-568564} |
| RD_653160802617_000 | computation | Reference Data From Materials Project: {formula:Li5CuP3O11,spaceGroup:P-1,id:mp-761254} |
| RD_653175098595_000 | computation | Reference Data From Materials Project: {formula:SbXe2OF15,spaceGroup:P2_1/m,id:mp-554896} |
| RD_653213093656_000 | computation | Reference Data From Materials Project: {formula:Rb3Nb2S11,spaceGroup:P2_1/c,id:mp-541745} |
| RD_653216011892_000 | computation | Reference Data From Materials Project: {formula:FeAg3(CN)6,spaceGroup:P-31m,id:mp-568663} |
| RD_653228180717_000 | computation | Reference Data From Materials Project: {formula:DyCdRh2,spaceGroup:Fm-3m,id:mp-867900} |
| RD_653236547943_000 | computation | Reference Data From Materials Project: {formula:Ba2La2MgTi3O12,spaceGroup:P-1,id:mp-695403} |
| RD_653252494560_000 | computation | Reference Data From Materials Project: {formula:LiLa4NiO8,spaceGroup:Cmmm,id:mp-19445} |
| RD_653258091461_000 | computation | Reference Data From Materials Project: {formula:ZrAs,spaceGroup:Fm-3m,id:mp-10054} |
| RD_653265263818_000 | computation | Reference Data From Materials Project: {formula:Li4(NiO2)5,spaceGroup:P1,id:mp-762932} |
| RD_653273970968_000 | computation | Reference Data From Materials Project: {formula:Li(CoO2)4,spaceGroup:R-3m,id:mp-765047} |
| RD_653286187349_000 | computation | Reference Data From Materials Project: {formula:TmPaO4,spaceGroup:I4_1/amd,id:mp-675106} |
| RD_653292048551_000 | computation | Reference Data From Materials Project: {formula:CsHoZnTe3,spaceGroup:Cmcm,id:mp-579556} |
| RD_653300379308_000 | computation | Reference Data From Materials Project: {formula:TbCoO3,spaceGroup:Pbnm,id:mp-24881} |
| RD_653304452537_000 | computation | Reference Data From Materials Project: {formula:GeS2,spaceGroup:F2dd,id:mp-542613} |
| RD_653305096789_000 | computation | Reference Data From Materials Project: {formula:Sm4MgRh,spaceGroup:F-43m,id:mp-567957} |
| RD_653306953770_000 | computation | Reference Data From Materials Project: {formula:K2B2Se7,spaceGroup:C2/c,id:mp-542637} |
| RD_653315086740_000 | computation | Reference Data From Materials Project: {formula:Cs3LiCl4,spaceGroup:Cm2m,id:mp-606711} |
| RD_653323286660_000 | computation | Reference Data From Materials Project: {formula:Li8NbFe7(PO4)12,spaceGroup:P1,id:mp-776163} |
| RD_653328755733_000 | computation | Reference Data From Materials Project: {formula:Ce2Zn2Cu5,spaceGroup:R-3m,id:mp-640899} |
| RD_653342177950_000 | computation | Reference Data From Materials Project: {formula:MnS,spaceGroup:Pm-3m,id:mp-556853} |
| RD_653370377445_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_173833466681_000 and ClusterEnergyAndForces_5atom_Si__TE_173833466681_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_653372193739_000 | computation | Reference Data From Materials Project: {formula:TbInPd2,spaceGroup:Fm-3m,id:mp-864808} |
| RD_653375594067_000 | computation | Reference Data From Materials Project: {formula:Sr4Lu3F17,spaceGroup:P1,id:mp-35769} |
| RD_653380825755_000 | computation | Reference Data From Materials Project: {formula:ThSiAu,spaceGroup:P-6m2,id:mp-9164} |
| RD_653387089917_000 | computation | Reference Data From Materials Project: {formula:TiVO4,spaceGroup:Cmmm,id:mp-690490} |
| RD_653402518813_000 | computation | Reference Data From Materials Project: {formula:Li4TiS4,spaceGroup:P-43n,id:mp-766600} |
| RD_653423754592_000 | computation | Reference Data From Materials Project: {formula:Li2V2SiGeO10,spaceGroup:Pmaa,id:mp-767479} |
| RD_653432560584_000 | computation | Reference Data From Materials Project: {formula:Li2MgTl,spaceGroup:Fm-3m,id:mp-2987} |
| RD_653434292264_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3CrCo2(PO4)6,spaceGroup:P1,id:mp-763479} |
| RD_653476188699_000 | computation | Reference Data From Materials Project: {formula:PH5NO4,spaceGroup:P2_1/c,id:mp-720874} |
| RD_653484928587_000 | computation | Reference Data From Materials Project: {formula:La4Ru6O19,spaceGroup:I23,id:mp-541611} |
| RD_653500764620_000 | computation | SZn 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_653502105647_000 | computation | Reference Data From Materials Project: {formula:O2,spaceGroup:C2/m,id:mp-611836} |
| RD_653502154394_000 | computation | Reference Data From Materials Project: {formula:Zr2(PO4)3,spaceGroup:P2_1/c,id:mp-774483} |
| RD_653504425217_000 | computation | Reference Data From Materials Project: {formula:NaSnN,spaceGroup:P6_3mc,id:mp-12433} |
| RD_653504812910_000 | computation | Reference Data From Materials Project: {formula:Co2As,spaceGroup:P-6m2,id:mp-22210} |
| RD_653531567441_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P-1,id:mp-850138} |
| RD_653543882653_000 | computation | NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_653564505210_000 | computation | Reference Data From Materials Project: {formula:UMnSe3,spaceGroup:Cmcm,id:mp-19912} |
| RD_653564578351_000 | computation | Reference Data From Materials Project: {formula:ThMn4(CuO4)3,spaceGroup:Im3,id:mp-648519} |
| RD_653606527910_000 | computation | Reference Data From Materials Project: {formula:Cs3P6N11,spaceGroup:P4_132,id:mp-16108} |
| RD_653609116842_000 | computation | Reference Data From Materials Project: {formula:Ni,spaceGroup:Fm-3m,id:mp-23} |
| RD_653662485241_000 | computation | Reference Data From Materials Project: {formula:GdAsO4,spaceGroup:P2_1/m,id:mp-757238} |
| RD_653690473065_000 | computation | Reference Data From Materials Project: {formula:Li4V5CuClO15,spaceGroup:P4,id:mp-769746} |
| RD_653694578901_000 | computation | Reference Data From Materials Project: {formula:Pr2Se2O,spaceGroup:P2_1/c,id:mp-10925} |
| RD_653711117164_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3V2Sb3O16,spaceGroup:P1,id:mp-775695} |
| RD_653717741736_000 | computation | Reference Data From Materials Project: {formula:Ca5P12Ir19,spaceGroup:P-62m,id:mp-18360} |
| RD_653729777139_000 | computation | Reference Data From Materials Project: {formula:Nd2HgO4,spaceGroup:C2/m,id:mp-11691} |
| RD_653732331189_000 | computation | Reference Data From Materials Project: {formula:ScHO2,spaceGroup:Ccm2_1,id:mp-625150} |
| RD_653756109344_000 | computation | Reference Data From Materials Project: {formula:PrOF,spaceGroup:F-43m,id:mp-36033} |
| RD_653757577941_000 | computation | Reference Data From Materials Project: {formula:Na4Fe2As(CO4)4,spaceGroup:Fddd,id:mp-780892} |
| RD_653771934175_000 | computation | AgPt in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_653782880177_000 | computation | Reference Data From Materials Project: {formula:Ba3Y(BO2)9,spaceGroup:P6_3/m,id:mp-559066} |
| RD_653816902960_000 | computation | Reference Data From Materials Project: {formula:Sr2GeSe4,spaceGroup:Cc2m,id:mp-30293} |
| RD_653818156173_000 | computation | Reference Data From Materials Project: {formula:Sc2ZnIr,spaceGroup:Fm-3m,id:mp-867233} |
| RD_653818848911_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_653822430130_000 | computation | Reference Data From Materials Project: {formula:Nb9As7Pd,spaceGroup:P-6,id:mp-29939} |
| RD_653846909990_000 | computation | Reference Data From Materials Project: {formula:CaAl2Si(HO2)4,spaceGroup:I4_1/a,id:mp-643941} |
| RD_653851422014_000 | computation | Reference Data From Materials Project: {formula:Sr3Ta6(Si2O13)2,spaceGroup:P-62m,id:mp-17103} |
| RD_653857770405_000 | computation | Ba in AFLOW crystal prototype A_oC4_63_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_653890603861_000 | computation | Reference Data From Materials Project: {formula:HfInCo2,spaceGroup:Fm-3m,id:mp-864715} |
| RD_653902421993_000 | computation | Reference Data From Materials Project: {formula:HoNbOs2,spaceGroup:Fm-3m,id:mp-866109} |
| RD_653902726937_000 | computation | Reference Data From Materials Project: {formula:Nd2P3(HO2)5,spaceGroup:P2_1/c,id:mp-707307} |
| RD_653917641798_000 | computation | Reference Data From Materials Project: {formula:H4NCl,spaceGroup:P-43m,id:mp-34337} |
| RD_653931597750_000 | computation | Reference Data From Materials Project: {formula:MgPt3,spaceGroup:Pm-3m,id:mp-30777} |
| RD_653937606490_000 | computation | Reference Data From Materials Project: {formula:Ho3(AgSn)4,spaceGroup:Immm,id:mp-567670} |
| RD_653990686944_000 | computation | Reference Data From Materials Project: {formula:Cs5CaNi4F15,spaceGroup:P6_3/mmc,id:mp-566800} |
| RD_653990815445_000 | computation | Reference Data From Materials Project: {formula:CdPOs2,spaceGroup:F-43m,id:mp-631403} |
| RD_654013044567_000 | computation | Reference Data From Materials Project: {formula:YMgZn,spaceGroup:P-62m,id:mp-6908} |
| RD_654013438779_000 | computation | AlAu in AFLOW crystal prototype AB4_cP20_198_a_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': 2} |
| RD_654034928842_000 | computation | Reference Data From Materials Project: {formula:GdGa,spaceGroup:Cmcm,id:mp-20353} |
| RD_654041218710_000 | computation | Reference Data From Materials Project: {formula:Li2Si3NiO8,spaceGroup:P2_1,id:mp-767333} |
| RD_654053385328_000 | computation | Reference Data From Materials Project: {formula:Li2ZnGe,spaceGroup:Fm-3m,id:mp-567389} |
| RD_654065999270_000 | computation | Reference Data From Materials Project: {formula:Sb(PO3)4,spaceGroup:Pbcn,id:mp-672963} |
| RD_654075770722_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-780185} |
| RD_654077288011_000 | computation | Reference Data From Materials Project: {formula:TbFeO3,spaceGroup:Pbnm,id:mp-24952} |
| RD_654117639943_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:P6/mmm,id:mp-559175} |
| RD_654125641881_000 | computation | AlO in AFLOW crystal prototype A2B3_oP40_33_4a_6a (kappa-alumina). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_654134999018_000 | computation | Reference Data From Materials Project: {formula:NaTa3O8,spaceGroup:Imcb,id:mp-14532} |
| RD_654145066226_000 | computation | Reference Data From Materials Project: {formula:Nb2SiTe4,spaceGroup:P2_1/c,id:mp-29072} |
| RD_654146931115_000 | computation | Reference Data From Materials Project: {formula:Nd2S3,spaceGroup:Pmnb,id:mp-438} |
| RD_654172004642_000 | computation | Reference Data From Materials Project: {formula:Mo6PbCl14,spaceGroup:Pn3,id:mp-583553} |
| RD_654175054189_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P1,id:mp-853272} |
| RD_654177590766_000 | computation | Reference Data From Materials Project: {formula:CaP(HO3)2,spaceGroup:Cc,id:mp-644443} |
| RD_654183891042_000 | computation | Reference Data From Materials Project: {formula:Mn3Se3O10,spaceGroup:C2/m,id:mp-505203} |
| RD_654187048008_000 | computation | Reference Data From Materials Project: {formula:GaBiO3,spaceGroup:Pccb,id:mp-558285} |
| RD_654200653203_000 | computation | Reference Data From Materials Project: {formula:LiFeCuS2,spaceGroup:P3m1,id:mp-755288} |
| RD_654202398039_000 | computation | Reference Data From Materials Project: {formula:CrHgH18N6Cl5,spaceGroup:Fd-3c,id:mp-24198} |
| RD_654202452417_000 | computation | Reference Data From Materials Project: {formula:Sr3Al2(SiO4)3,spaceGroup:Ia-3d,id:mp-14048} |
| RD_654206362402_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_654243024550_000 | computation | Reference Data From Materials Project: {formula:Ca14MnSb11,spaceGroup:I4_1/acd,id:mp-568798} |
| RD_654269230255_000 | computation | Reference Data From Materials Project: {formula:Ga3Ni2,spaceGroup:P-3m1,id:mp-11397} |
| RD_654270461208_000 | computation | Reference Data From Materials Project: {formula:CaH2I2O7,spaceGroup:P2_1/c,id:mp-707754} |
| RD_654271827982_000 | computation | Reference Data From Materials Project: {formula:SmBiPd2,spaceGroup:Fm-3m,id:mp-862752} |
| RD_654297194104_000 | computation | Reference Data From Materials Project: {formula:SbH6CN3F4,spaceGroup:P2_12_12_1,id:mp-722866} |
| RD_654302948344_000 | computation | Reference Data From Materials Project: {formula:PuP,spaceGroup:Fm-3m,id:mp-926} |
| RD_654342027161_000 | computation | Reference Data From Materials Project: {formula:AlAs,spaceGroup:P6_3mc,id:mp-8881} |
| RD_654351383384_000 | computation | Reference Data From Materials Project: {formula:Na5Nd(WO4)4,spaceGroup:I4_1/a,id:mp-19461} |
| RD_654378464658_000 | computation | Reference Data From Materials Project: {formula:DyNiGe2,spaceGroup:Immm,id:mp-638084} |
| RD_654381068625_000 | computation | Reference Data From Materials Project: {formula:Eu(PRh)2,spaceGroup:I4/mmm,id:mp-8582} |
| RD_654411422059_000 | computation | Reference Data From Materials Project: {formula:K2MgV2O7,spaceGroup:P4_2/mnm,id:mp-19459} |
| RD_654411673302_000 | computation | Reference Data From Materials Project: {formula:LiCN,spaceGroup:Pmcn,id:mp-30057} |
| RD_654416107917_000 | computation | Reference Data From Materials Project: {formula:HoNiO3,spaceGroup:Pbnm,id:mp-18974} |
| RD_654417608917_000 | computation | Reference Data From Materials Project: {formula:V5CoO15,spaceGroup:C2,id:mp-691151} |
| RD_654426528612_000 | computation | Reference Data From Materials Project: {formula:CaSnO3,spaceGroup:Pbnm,id:mp-4438} |
| RD_654446667803_000 | computation | Reference Data From Materials Project: {formula:LiVPO4F,spaceGroup:P-1,id:mp-25619} |
| RD_654447242456_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_570618441127_000 and ClusterEnergyAndForces_6atom_Si__TE_570618441127_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_654461334362_000 | computation | Reference Data From Materials Project: {formula:Na6Si2Se7,spaceGroup:C2/c,id:mp-16961} |
| RD_654468429671_000 | computation | Reference Data From Materials Project: {formula:PrMg2Cu9,spaceGroup:P6_3/mmc,id:mp-13220} |
| RD_654469611918_000 | computation | Reference Data From Materials Project: {formula:Li3Mn5Cr2O12,spaceGroup:C2,id:mp-850947} |
| RD_654491589179_000 | computation | BZr in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_654494150516_000 | computation | Reference Data From Materials Project: {formula:Y2GeI2,spaceGroup:R-3m,id:mp-676315} |
| RD_654502141203_000 | computation | Reference Data From Materials Project: {formula:CuAsSe2,spaceGroup:R3m,id:mp-29643} |
| RD_654520981692_000 | computation | Reference Data From Materials Project: {formula:Li7Ca8Nb12O40,spaceGroup:P1,id:mp-773078} |
| RD_654542149855_000 | computation | Reference Data From Materials Project: {formula:SbH7F11,spaceGroup:P1,id:mp-676763} |
| RD_654565887499_000 | computation | Reference Data From Materials Project: {formula:Ba5Ga5Sn,spaceGroup:P-6m2,id:mp-568967} |
| RD_654575856373_000 | computation | Reference Data From Materials Project: {formula:Na2Ti3Cl8,spaceGroup:R3m,id:mp-569978} |
| RD_654579503167_000 | computation | Reference Data From Materials Project: {formula:KCeSiS4,spaceGroup:P2_1,id:mp-22809} |
| RD_654581609399_000 | computation | Reference Data From Materials Project: {formula:Mo2P3O13,spaceGroup:P2_1,id:mp-585184} |
| RD_654604727544_000 | computation | Reference Data From Materials Project: {formula:UIr2,spaceGroup:Fd-3m,id:mp-1655} |
| RD_654617666001_000 | computation | Reference Data From Materials Project: {formula:U4Ga12Rh,spaceGroup:Im-3m,id:mp-570928} |
| RD_654630167074_000 | computation | Reference Data From Materials Project: {formula:Li2Co2C2O7,spaceGroup:P2_1/c,id:mp-763887} |
| RD_654631532831_000 | computation | Reference Data From Materials Project: {formula:Na2TiAu,spaceGroup:Fm-3m,id:mp-631554} |
| RD_654645799691_000 | computation | Reference Data From Materials Project: {formula:Yb2BaO4,spaceGroup:Pnam,id:mp-754422} |
| RD_654648788216_000 | computation | Reference Data From Materials Project: {formula:HfSnRh2,spaceGroup:Fm-3m,id:mp-866221} |
| RD_654660944214_000 | computation | Reference Data From Materials Project: {formula:Cs3Te17Mo15,spaceGroup:P6_3/m,id:mp-581635} |
| RD_654671718101_000 | computation | Reference Data From Materials Project: {formula:Li2Fe4OF8,spaceGroup:P-1,id:mp-764795} |
| RD_654684186484_000 | computation | Reference Data From Materials Project: {formula:LiMnP3H8O13,spaceGroup:P-1,id:mp-780930} |
| RD_654719442578_000 | computation | Reference Data From Materials Project: {formula:Sc2CI3,spaceGroup:P-1,id:mp-504934} |
| RD_654723287818_000 | computation | Reference Data From Materials Project: {formula:GaAs,spaceGroup:I2mm,id:mp-603640} |
| RD_654728853323_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(PO4)2,spaceGroup:P2_1/c,id:mp-540396} |
| RD_654730489642_000 | computation | Reference Data From Materials Project: {formula:Ca3Mg(SiO4)2,spaceGroup:P2_1/c,id:mp-558079} |
| RD_654810483303_000 | computation | Reference Data From Materials Project: {formula:P3Ru,spaceGroup:P-1,id:mp-28400} |
| RD_654821878274_000 | computation | Reference Data From Materials Project: {formula:Lu(SiRu)2,spaceGroup:I4/mmm,id:mp-10453} |
| RD_654836987733_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Co3(WO8)2,spaceGroup:Cm,id:mp-780139} |
| RD_654839913656_000 | computation | Reference Data From Materials Project: {formula:Ta3Co3C,spaceGroup:Fd-3m,id:mp-17158} |
| RD_654870237662_000 | computation | Reference Data From Materials Project: {formula:Ba3SiO,spaceGroup:Pm-3m,id:mp-754940} |
| RD_654871322038_000 | computation | Reference Data From Materials Project: {formula:LiCu2(CO3)2,spaceGroup:P-1,id:mp-753403} |
| RD_654897908612_000 | computation | Reference Data From Materials Project: {formula:Cs2RbYF6,spaceGroup:Fm-3m,id:mp-7886} |
| RD_654912173108_000 | computation | Reference Data From Materials Project: {formula:Ag5(PbO3)2,spaceGroup:P-31m,id:mp-22286} |
| RD_654932926442_000 | computation | Reference Data From Materials Project: {formula:Dy(MnSi)2,spaceGroup:I4/mmm,id:mp-4985} |
| RD_654934026767_000 | computation | Reference Data From Materials Project: {formula:Gd2CF2,spaceGroup:P-3m1,id:mp-8301} |
| RD_654937261438_000 | computation | Reference Data From Materials Project: {formula:LuThRu2,spaceGroup:Fm-3m,id:mp-865410} |
| RD_654963710632_000 | computation | Reference Data From Materials Project: {formula:ZrMn2,spaceGroup:P6_3/mmc,id:mp-1015} |
| RD_654982829420_000 | computation | Pt in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_655004051203_000 | computation | Reference Data From Materials Project: {formula:Rb2O,spaceGroup:Pbca,id:mp-776890} |
| RD_655065355648_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)4,spaceGroup:C2/c,id:mp-540073} |
| RD_655076761825_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:P3_221,id:mp-555760} |
| RD_655079547789_000 | computation | Reference Data From Materials Project: {formula:Ba2Si2CuO7,spaceGroup:C2/c,id:mp-560805} |
| RD_655090642249_000 | computation | Reference Data From Materials Project: {formula:NdNbO4,spaceGroup:C2/c,id:mp-3901} |
| RD_655097582921_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570671} |
| RD_655104503704_000 | computation | Reference Data From Materials Project: {formula:K2SbF5,spaceGroup:Ccmm,id:mp-3379} |
| RD_655104615443_000 | computation | Reference Data From Materials Project: {formula:Sr2CoMoO6,spaceGroup:I4/mmm,id:mp-560723} |
| RD_655146843558_000 | computation | Reference Data From Materials Project: {formula:BaSi4CuO10,spaceGroup:P4/ncc,id:mp-6127} |
| RD_655152829080_000 | computation | Reference Data From Materials Project: {formula:K2FeH4(SO5)2,spaceGroup:P1,id:mp-744404} |
| RD_655156353476_000 | computation | Reference Data From Materials Project: {formula:YMg3,spaceGroup:Fm-3m,id:mp-865376} |
| RD_655157005810_000 | computation | Reference Data From Materials Project: {formula:YbBa4(CuO3)3,spaceGroup:Pm-3n,id:mp-653337} |
| RD_655160947631_000 | computation | Reference Data From Materials Project: {formula:La(ClO4)3,spaceGroup:P6_3/m,id:mp-768419} |
| RD_655200349916_000 | computation | Reference Data From Materials Project: {formula:FeH8(ClO2)2,spaceGroup:P2_1/c,id:mp-743178} |