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_533371196109_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-863891} |
| RD_533395539050_000 | computation | Reference Data From Materials Project: {formula:Li2CuP3H8O13,spaceGroup:P-1,id:mp-773601} |
| RD_533425220294_000 | computation | Reference Data From Materials Project: {formula:CsPS3,spaceGroup:Immm,id:mp-504838} |
| RD_533431104510_000 | computation | Reference Data From Materials Project: {formula:NbPSe,spaceGroup:Immm,id:mp-7524} |
| RD_533437603238_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P622,id:mp-555355} |
| RD_533440815500_000 | computation | Reference Data From Materials Project: {formula:Ba3La2Cl12,spaceGroup:P4/mbm,id:mp-771914} |
| RD_533442249097_000 | computation | Reference Data From Materials Project: {formula:Cs3Sb,spaceGroup:Fm-3m,id:mp-10378} |
| RD_533452536111_000 | computation | Reference Data From Materials Project: {formula:CaLaGaO4,spaceGroup:Pcmn,id:mp-559969} |
| RD_533461254088_000 | computation | Reference Data From Materials Project: {formula:Cu25Se26,spaceGroup:Pm,id:mp-684923} |
| RD_533476304441_000 | computation | Reference Data From Materials Project: {formula:CaCu3(GeO3)4,spaceGroup:Im3,id:mp-17599} |
| RD_533507369019_000 | computation | Reference Data From Materials Project: {formula:Ba3(LiSn2)4,spaceGroup:C2/m,id:mp-30254} |
| RD_533521734020_000 | computation | Reference Data From Materials Project: {formula:BaHgRuO5,spaceGroup:P6_3/m,id:mp-560702} |
| RD_533521882843_000 | computation | Reference Data From Materials Project: {formula:Th6CBr14,spaceGroup:Cmce,id:mp-28168} |
| RD_533531675166_000 | computation | Reference Data From Materials Project: {formula:Zn(HO)2,spaceGroup:P2_1,id:mp-625857} |
| RD_533534810301_000 | computation | Reference Data From Materials Project: {formula:NaZn(PO3)3,spaceGroup:I-43d,id:mp-560174} |
| RD_533545784044_000 | computation | Reference Data From Materials Project: {formula:Cs3In2Cl9,spaceGroup:R-3c,id:mp-27172} |
| RD_533546409868_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_533547530033_000 | computation | Tb in AFLOW crystal prototype A_hR3_166_ac (alpha-Sm). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_533612294831_000 | computation | Reference Data From Materials Project: {formula:BiTe3,spaceGroup:R3m,id:mp-35216} |
| RD_533620160714_000 | computation | Reference Data From Materials Project: {formula:Li2TiCo3(PO4)6,spaceGroup:R3,id:mp-770585} |
| RD_533638560876_000 | computation | Reference Data From Materials Project: {formula:SmCo5,spaceGroup:P6/mmm,id:mp-1429} |
| RD_533648728563_000 | computation | Reference Data From Materials Project: {formula:Na6Co2C4SO16,spaceGroup:Fd3,id:mp-780164} |
| RD_533652110085_000 | computation | Reference Data From Materials Project: {formula:VO2,spaceGroup:I4_1/amd,id:mp-714960} |
| RD_533667232243_000 | computation | Reference Data From Materials Project: {formula:Li2NbS3,spaceGroup:C2/c,id:mp-769050} |
| RD_533686573084_000 | computation | Reference Data From Materials Project: {formula:Fe5Sn(PO4)6,spaceGroup:R3,id:mp-772585} |
| RD_533707867419_000 | computation | Reference Data From Materials Project: {formula:MnWO4,spaceGroup:P2/c,id:mp-19407} |
| RD_533712648053_000 | computation | Reference Data From Materials Project: {formula:Mn(AsO3)2,spaceGroup:P-31m,id:mp-19409} |
| RD_533725948554_000 | computation | Reference Data From Materials Project: {formula:La3SiCuSe7,spaceGroup:P6_3,id:mp-568082} |
| RD_533730680778_000 | computation | Reference Data From Materials Project: {formula:LaHg2,spaceGroup:P6/mmm,id:mp-11463} |
| RD_533743215033_000 | computation | FNa 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_533757790777_000 | computation | Reference Data From Materials Project: {formula:LiMnO2,spaceGroup:I4_1/amd,id:mp-37620} |
| RD_533759880748_000 | computation | Reference Data From Materials Project: {formula:Li8Mn3Fe5(BO3)8,spaceGroup:P1,id:mp-775257} |
| RD_533762471988_000 | computation | Reference Data From Materials Project: {formula:Li2CuP3(HO5)2,spaceGroup:P-1,id:mp-849277} |
| RD_533768682299_000 | computation | Reference Data From Materials Project: {formula:Tb2LiIr,spaceGroup:Fm-3m,id:mp-867285} |
| RD_533770477526_000 | computation | Reference Data From Materials Project: {formula:Na5Mn2P2(CO7)2,spaceGroup:P-1,id:mp-769529} |
| RD_533775875044_000 | computation | Reference Data From Materials Project: {formula:VOF3,spaceGroup:P4_1,id:mp-767197} |
| RD_533784565601_000 | computation | Reference Data From Materials Project: {formula:Cs2KNiF6,spaceGroup:Fm-3m,id:mp-557958} |
| RD_533790748881_000 | computation | Reference Data From Materials Project: {formula:Cu3Pd,spaceGroup:P4mm,id:mp-680639} |
| RD_533792349458_000 | computation | Reference Data From Materials Project: {formula:Li11V6O5F19,spaceGroup:P1,id:mp-850254} |
| RD_533793070699_000 | computation | Reference Data From Materials Project: {formula:Ba17Y16Zn8Pt4O57,spaceGroup:I4/m,id:mp-560146} |
| RD_533821504636_000 | computation | Ne in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_533836290118_000 | computation | Reference Data From Materials Project: {formula:Li7Cr2P7O24,spaceGroup:P2/c,id:mp-773702} |
| RD_533857711625_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3CoO8,spaceGroup:P1,id:mp-771610} |
| RD_533868220382_000 | computation | Reference Data From Materials Project: {formula:Fe7Mo6,spaceGroup:R-3m,id:mp-569594} |
| RD_533873447984_000 | computation | Reference Data From Materials Project: {formula:SiI2,spaceGroup:P2_1/c,id:mp-541053} |
| RD_533887010447_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_533892545957_000 | computation | Reference Data From Materials Project: {formula:Sr9Mg38,spaceGroup:P6_3/mmc,id:mp-30783} |
| RD_533903053512_000 | computation | Reference Data From Materials Project: {formula:Na7(FeO4)2,spaceGroup:P-1,id:mp-779838} |
| RD_533941411851_000 | computation | Reference Data From Materials Project: {formula:Li3HfO3,spaceGroup:P4_2/mnm,id:mp-757794} |
| RD_533950033915_000 | computation | Reference Data From Materials Project: {formula:Ba7Sc6Al2O19,spaceGroup:P6_3/mmc,id:mp-559325} |
| RD_533955869517_000 | computation | Reference Data From Materials Project: {formula:Li2SiCuO4,spaceGroup:P2_1/c,id:mp-758793} |
| RD_533957036736_000 | computation | Reference Data From Materials Project: {formula:AsSOF9,spaceGroup:Pmcn,id:mp-556515} |
| RD_533990456815_000 | computation | Reference Data From Materials Project: {formula:SmGePt,spaceGroup:Pmnm,id:mp-505483} |
| RD_534004451503_000 | computation | Reference Data From Materials Project: {formula:Gd2Mo2O7,spaceGroup:Fd-3m,id:mp-642754} |
| RD_534006231338_000 | computation | Reference Data From Materials Project: {formula:YFe2,spaceGroup:Fd-3m,id:mp-1570} |
| RD_534013352886_000 | computation | Reference Data From Materials Project: {formula:AgBi2Se3Cl,spaceGroup:P2_1/m,id:mp-569939} |
| RD_534027092468_000 | computation | CeO in AFLOW crystal prototype A2B3_cI80_206_ad_e (N2Zn3, ICSD #84918). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_534033038868_000 | computation | Reference Data From Materials Project: {formula:Na2UF6,spaceGroup:P321,id:mp-14192} |
| RD_534039259265_000 | computation | Reference Data From Materials Project: {formula:CsBr,spaceGroup:Fm-3m,id:mp-571222} |
| RD_534062737238_000 | computation | SZn in AFLOW crystal prototype AB_hP52_156_9a9b8c_9a9b8c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_534093793797_000 | computation | Reference Data From Materials Project: {formula:Li2MgCd,spaceGroup:Fm-3m,id:mp-866194} |
| RD_534101617548_000 | computation | Reference Data From Materials Project: {formula:LiVFeP2(HO5)2,spaceGroup:P1,id:mp-765071} |
| RD_534108444613_000 | computation | Reference Data From Materials Project: {formula:H2,spaceGroup:P6_3/mmc,id:mp-23907} |
| RD_534110200785_000 | computation | Reference Data From Materials Project: {formula:Ba(GaPt)2,spaceGroup:P2_1/c,id:mp-504985} |
| RD_534113290100_000 | computation | Reference Data From Materials Project: {formula:Li3BiS3,spaceGroup:P2_13,id:mp-774336} |
| RD_534123297998_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764824} |
| RD_534127600156_000 | computation | Reference Data From Materials Project: {formula:ZnH8C4(N4Cl)2,spaceGroup:P2_1/c,id:mp-600171} |
| RD_534140095443_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764528} |
| RD_534147415879_000 | computation | Reference Data From Materials Project: {formula:Sr3(AsO4)2,spaceGroup:P2_1/c,id:mp-755771} |
| RD_534196203566_000 | computation | Reference Data From Materials Project: {formula:LiVO2,spaceGroup:Imcm,id:mp-771614} |
| RD_534208992258_000 | computation | Reference Data From Materials Project: {formula:Y(Al5Fe)2,spaceGroup:Ccmm,id:mp-16744} |
| RD_534229856324_000 | computation | Reference Data From Materials Project: {formula:TaB,spaceGroup:Cmcm,id:mp-1097} |
| RD_534246640037_000 | computation | Reference Data From Materials Project: {formula:Sr3Bi(ClO)3,spaceGroup:Pnma,id:mp-558642} |
| RD_534262109671_000 | computation | Reference Data From Materials Project: {formula:GdCBr,spaceGroup:C2/m,id:mp-567572} |
| RD_534263010506_000 | computation | Reference Data From Materials Project: {formula:Cs3GeF7,spaceGroup:P4/mbm,id:mp-17973} |
| RD_534263804630_000 | computation | Reference Data From Materials Project: {formula:Na9Zr8Si4(PO6)8,spaceGroup:P1,id:mp-720460} |
| RD_534272710045_000 | computation | Reference Data From Materials Project: {formula:Na4Co2O5,spaceGroup:P2_1/c,id:mp-778619} |
| RD_534276583797_000 | computation | Reference Data From Materials Project: {formula:Na2CoS2,spaceGroup:Imcb,id:mp-8765} |
| RD_534279011903_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a pseudo-randomly generated 64-atom periodic, orthogonal cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_random_64atom_Si__TE_917431603146_000 and TriclinicPBCEnergyAndForces_random_64atom_Si__TE_917431603146_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 5 x 5 x 5 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 63 irredundant k-points). |
| RD_534280709544_000 | computation | Reference Data From Materials Project: {formula:K3AsS4,spaceGroup:Pnam,id:mp-3797} |
| RD_534285945570_000 | computation | Reference Data From Materials Project: {formula:In2Pt,spaceGroup:Fm-3m,id:mp-22682} |
| RD_534290378957_000 | computation | CaSi in AFLOW crystal prototype AB2_hR6_166_c_2c (CaSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_534303700598_000 | computation | Reference Data From Materials Project: {formula:Cr3P4O15,spaceGroup:Pn2_1a,id:mp-763487} |
| RD_534304512055_000 | computation | Reference Data From Materials Project: {formula:Rb2SiO3,spaceGroup:P2_1/c,id:mp-16194} |
| RD_534312071449_000 | computation | Reference Data From Materials Project: {formula:KFeP,spaceGroup:F-43m,id:mp-631274} |
| RD_534315045444_000 | computation | Reference Data From Materials Project: {formula:NaTaO3,spaceGroup:Pbnm,id:mp-3858} |
| RD_534318698204_000 | computation | Reference Data From Materials Project: {formula:Na9Fe3P8O29,spaceGroup:P-3c1,id:mp-764194} |
| RD_534342384839_000 | computation | Reference Data From Materials Project: {formula:TiTlWO5F,spaceGroup:Ima2,id:mp-690560} |
| RD_534363915072_000 | computation | Reference Data From Materials Project: {formula:Y3(Fe31B7)2,spaceGroup:Im-3m,id:mp-28618} |
| RD_534382715049_000 | computation | Reference Data From Materials Project: {formula:BaLiAs,spaceGroup:P-6m2,id:mp-10616} |
| RD_534404800422_000 | computation | Reference Data From Materials Project: {formula:YbHoRh2,spaceGroup:Fm-3m,id:mp-865783} |
| RD_534408670002_000 | computation | MgSn in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_534433575352_000 | computation | Reference Data From Materials Project: {formula:Zr2SN2,spaceGroup:P6_3/mmc,id:mp-11583} |
| RD_534433697807_000 | computation | Reference Data From Materials Project: {formula:RuO4,spaceGroup:C2/c,id:mp-547094} |
| RD_534444751735_000 | computation | Reference Data From Materials Project: {formula:NaSbF6,spaceGroup:Fm-3m,id:mp-5955} |
| RD_534445783434_000 | computation | Reference Data From Materials Project: {formula:EuGa4,spaceGroup:I4/mmm,id:mp-21884} |
| RD_534473937037_000 | computation | Reference Data From Materials Project: {formula:Sr(NdS2)2,spaceGroup:I-42d,id:mp-37108} |
| RD_534487947979_000 | computation | Reference Data From Materials Project: {formula:MnAgO3,spaceGroup:R-3,id:mp-776486} |
| RD_534543382847_000 | computation | Reference Data From Materials Project: {formula:ScAlAu2,spaceGroup:Fm-3m,id:mp-10873} |
| RD_534558062939_000 | computation | Reference Data From Materials Project: {formula:TePd,spaceGroup:P6_3/mmc,id:mp-564} |
| RD_534569235532_000 | computation | Reference Data From Materials Project: {formula:Rh7(PbO5)3,spaceGroup:P6_3/mcm,id:mp-555277} |
| RD_534569253300_000 | computation | Reference Data From Materials Project: {formula:Li7Mn8O20,spaceGroup:C2/m,id:mp-769440} |
| RD_534580939679_000 | computation | AlPd in AFLOW crystal prototype AB2_oP12_62_c_2c (Co2Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_534591497762_000 | computation | Reference Data From Materials Project: {formula:K6Be4C6O19,spaceGroup:R-3,id:mp-555866} |
| RD_534596865577_000 | computation | Reference Data From Materials Project: {formula:YF3,spaceGroup:Pbnm,id:mp-2416} |
| RD_534603426118_000 | computation | Reference Data From Materials Project: {formula:CoSi,spaceGroup:Pm-3m,id:mp-22746} |
| RD_534625496485_000 | computation | Reference Data From Materials Project: {formula:Fe23O32,spaceGroup:P1,id:mp-776135} |
| RD_534636362326_000 | computation | ClK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_534636492273_000 | computation | Reference Data From Materials Project: {formula:Sr2LiReN4,spaceGroup:P2_1/m,id:mp-10556} |
| RD_534666897444_000 | computation | Reference Data From Materials Project: {formula:Sc2Ni12P7,spaceGroup:P-6,id:mp-3084} |
| RD_534680047178_000 | computation | Reference Data From Materials Project: {formula:Na2MnO4,spaceGroup:P6_3mc,id:mp-31999} |
| RD_534688686122_000 | computation | Reference Data From Materials Project: {formula:TcBi3O8,spaceGroup:P2_13,id:mp-554435} |
| RD_534710444617_000 | computation | Reference Data From Materials Project: {formula:Be2PdRh,spaceGroup:Fm-3m,id:mp-866115} |
| RD_534712834404_000 | computation | Reference Data From Materials Project: {formula:Ba(SbO3)2,spaceGroup:P-31m,id:mp-9127} |
| RD_534720739212_000 | computation | Reference Data From Materials Project: {formula:HgPd3,spaceGroup:Pm-3m,id:mp-863720} |
| RD_534742990554_000 | computation | Reference Data From Materials Project: {formula:LuGaCu2,spaceGroup:Fm-3m,id:mp-865806} |
| RD_534748931676_000 | computation | Reference Data From Materials Project: {formula:Li3Bi3(PO4)4,spaceGroup:C2/c,id:mp-759263} |
| RD_534765169607_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3V2Cr3O16,spaceGroup:P1,id:mp-770036} |
| RD_534779824585_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:Pc,id:mp-778554} |
| RD_534784775242_000 | computation | Reference Data From Materials Project: {formula:VP2O7,spaceGroup:C2,id:mp-32455} |
| RD_534785677711_000 | computation | Reference Data From Materials Project: {formula:KSbO3,spaceGroup:Pn3,id:mp-14607} |
| RD_534807195046_000 | computation | Reference Data From Materials Project: {formula:TaBi4ClO8,spaceGroup:P4/mmm,id:mp-558314} |
| RD_534822117179_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P2_1/c,id:mp-772516} |
| RD_534829812946_000 | computation | Reference Data From Materials Project: {formula:La3MnFeS7,spaceGroup:P6_3,id:mp-18484} |
| RD_534832387718_000 | computation | Reference Data From Materials Project: {formula:NaCl,spaceGroup:Pm-3m,id:mp-22851} |
| RD_534838854596_000 | computation | Reference Data From Materials Project: {formula:Mo3P3O16,spaceGroup:P-1,id:mp-25669} |
| RD_534849898364_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Fe(BO3)8,spaceGroup:P1,id:mp-779167} |
| RD_534862521578_000 | computation | Reference Data From Materials Project: {formula:Li6MnNi7O16,spaceGroup:P1,id:mp-762958} |
| RD_534865031233_000 | computation | Reference Data From Materials Project: {formula:Li2V2Si5O13,spaceGroup:P-1,id:mp-761778} |
| RD_534867021382_000 | computation | Reference Data From Materials Project: {formula:Mn3SnO8,spaceGroup:P6_3mc,id:mp-771670} |
| RD_534878696287_000 | computation | Reference Data From Materials Project: {formula:Ti11Fe17O42,spaceGroup:P1,id:mp-762376} |
| RD_534883182871_000 | computation | Reference Data From Materials Project: {formula:LiSi2CuO5,spaceGroup:P2_1,id:mp-756392} |
| RD_534888995615_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:Pm,id:mp-763137} |
| RD_534892909282_000 | computation | Reference Data From Materials Project: {formula:DyCuPb,spaceGroup:P6_3mc,id:mp-22085} |
| RD_534906107173_000 | computation | Reference Data From Materials Project: {formula:Rb2SbBr6,spaceGroup:Fm-3m,id:mp-866668} |
| RD_534919725966_000 | computation | Reference Data From Materials Project: {formula:Ac2ZnGa,spaceGroup:Fm-3m,id:mp-865535} |
| RD_534927241868_000 | computation | Reference Data From Materials Project: {formula:Dy10Si17,spaceGroup:I2mm,id:mp-569825} |
| RD_534936518407_000 | computation | Reference Data From Materials Project: {formula:CsNaTe,spaceGroup:P4/nmm,id:mp-5339} |
| RD_534962177864_000 | computation | Reference Data From Materials Project: {formula:Ge2W,spaceGroup:I4/mmm,id:mp-542595} |
| RD_534964382075_000 | computation | Reference Data From Materials Project: {formula:Cd2P3Br,spaceGroup:C2/c,id:mp-29245} |
| RD_534986017715_000 | computation | Reference Data From Materials Project: {formula:LiTaRu2,spaceGroup:Fm-3m,id:mp-861954} |
| RD_535000918066_000 | computation | OSi in AFLOW crystal prototype A2B_hP36_177_j2lm_n (SiO2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_535039586634_000 | computation | Reference Data From Materials Project: {formula:Ti3Cu,spaceGroup:Pm-3m,id:mp-11365} |
| RD_535040294171_000 | computation | Reference Data From Materials Project: {formula:BaGa2(SiO4)2,spaceGroup:C2/c,id:mp-6759} |
| RD_535051371565_000 | computation | H 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_535073360236_000 | computation | Reference Data From Materials Project: {formula:Sr7Zr(Si2O7)3,spaceGroup:R-3,id:mp-555314} |
| RD_535073476482_000 | computation | Reference Data From Materials Project: {formula:LiV2F7,spaceGroup:Ibmm,id:mp-766914} |
| RD_535083859654_000 | computation | Reference Data From Materials Project: {formula:Na4ReN3,spaceGroup:Cc,id:mp-10419} |
| RD_535088907796_000 | computation | Reference Data From Materials Project: {formula:Li10Ti2Mn3Co3O16,spaceGroup:P1,id:mp-779764} |
| RD_535091470177_000 | computation | Reference Data From Materials Project: {formula:Li4TiMn3Cr2(PO4)6,spaceGroup:P1,id:mp-778261} |
| RD_535095153339_000 | computation | Reference Data From Materials Project: {formula:BRh2,spaceGroup:Pmnb,id:mp-21502} |
| RD_535102668785_000 | computation | Reference Data From Materials Project: {formula:Ni5As2,spaceGroup:P6_3cm,id:mp-941} |
| RD_535108821395_000 | computation | Reference Data From Materials Project: {formula:U8CrS17,spaceGroup:C2/m,id:mp-540544} |
| RD_535116771950_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_174224197479_000 and ClusterEnergyAndForces_5atom_Si__TE_174224197479_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_535119005209_000 | computation | Reference Data From Materials Project: {formula:CuSbRh2,spaceGroup:Fm-3m,id:mp-867753} |
| RD_535139698477_000 | computation | Reference Data From Materials Project: {formula:BiAsO4,spaceGroup:P2_1/c,id:mp-27911} |
| RD_535166210752_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_535174687882_000 | computation | Reference Data From Materials Project: {formula:ScTc2W,spaceGroup:Fm-3m,id:mp-862725} |
| RD_535186511188_000 | computation | Reference Data From Materials Project: {formula:ReH8(I3N)2,spaceGroup:P4/mnc,id:mp-849260} |
| RD_535189961414_000 | computation | Reference Data From Materials Project: {formula:Co3(PO4)2,spaceGroup:P2_1/c,id:mp-19264} |
| RD_535207613054_000 | computation | Reference Data From Materials Project: {formula:Ti2Co12P7,spaceGroup:P-6,id:mp-867373} |
| RD_535211170704_000 | computation | Reference Data From Materials Project: {formula:EuS,spaceGroup:Fm-3m,id:mp-20587} |
| RD_535219771470_000 | computation | Reference Data From Materials Project: {formula:MgH8(NF2)2,spaceGroup:P2_1/c,id:mp-697653} |
| RD_535221519528_000 | computation | Reference Data From Materials Project: {formula:Li3MnFe2(BO3)3,spaceGroup:Pm,id:mp-778683} |
| RD_535233715761_000 | computation | Reference Data From Materials Project: {formula:CuBiSeO,spaceGroup:P4/nmm,id:mp-23116} |
| RD_535255449305_000 | computation | Reference Data From Materials Project: {formula:BaTm2O4,spaceGroup:Pnma,id:mp-754599} |
| RD_535256147674_000 | computation | Reference Data From Materials Project: {formula:SrAl2O4,spaceGroup:P6_3,id:mp-5492} |
| RD_535258093706_000 | computation | Reference Data From Materials Project: {formula:BHO2,spaceGroup:P-43n,id:mp-721851} |
| RD_535290064476_000 | computation | Reference Data From Materials Project: {formula:HfMgIr2,spaceGroup:Fm-3m,id:mp-865020} |
| RD_535334186130_000 | computation | Reference Data From Materials Project: {formula:K2HgH2Cl4O,spaceGroup:Pcma,id:mp-23926} |
| RD_535337207944_000 | computation | Reference Data From Materials Project: {formula:La3GaBr3,spaceGroup:Pm-3m,id:mp-30207} |
| RD_535339538653_000 | computation | Reference Data From Materials Project: {formula:KRb2ScF6,spaceGroup:P2_1/c,id:mp-6500} |
| RD_535344398333_000 | computation | Reference Data From Materials Project: {formula:Nb2Te6I,spaceGroup:P2_1/c,id:mp-28745} |
| RD_535347132938_000 | computation | Reference Data From Materials Project: {formula:Li4V3CrO8,spaceGroup:P2/m,id:mp-775729} |
| RD_535356271649_000 | computation | Reference Data From Materials Project: {formula:SeI2,spaceGroup:P4_2/mnm,id:mp-861871} |
| RD_535370549044_000 | computation | Reference Data From Materials Project: {formula:GdSbPt,spaceGroup:F-43m,id:mp-11839} |
| RD_535372289048_000 | computation | Reference Data From Materials Project: {formula:Na4Ni7(PO4)6,spaceGroup:Cm,id:mp-19470} |
| RD_535381421873_000 | computation | Reference Data From Materials Project: {formula:Li2AgHg,spaceGroup:Fm-3m,id:mp-865874} |
| RD_535422213646_000 | computation | Reference Data From Materials Project: {formula:AlAgTe2,spaceGroup:I-42d,id:mp-14092} |
| RD_535430269300_000 | computation | Reference Data From Materials Project: {formula:Tl3PSe4,spaceGroup:Pnam,id:mp-614491} |
| RD_535438069543_000 | computation | Reference Data From Materials Project: {formula:Dy2PbS4,spaceGroup:I-42d,id:mp-675209} |
| RD_535438161508_000 | computation | SiTi in AFLOW crystal prototype A2B_oC12_63_2c_c (ZrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_535443034824_000 | computation | Reference Data From Materials Project: {formula:Ba2HoRuO6,spaceGroup:Fm-3m,id:mp-6609} |
| RD_535449339059_000 | computation | Reference Data From Materials Project: {formula:Mg2PdAu,spaceGroup:Fm-3m,id:mp-864972} |
| RD_535465057903_000 | computation | CrFe 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_535468329442_000 | computation | Reference Data From Materials Project: {formula:Er3TaO7,spaceGroup:P-1,id:mp-756277} |
| RD_535480021935_000 | computation | Reference Data From Materials Project: {formula:Mn3Si(O2F)2,spaceGroup:Pcmn,id:mp-565600} |
| RD_535500761648_000 | computation | Reference Data From Materials Project: {formula:SrPrGaCuO5,spaceGroup:P1,id:mp-691074} |
| RD_535511300565_000 | computation | Reference Data From Materials Project: {formula:KCaAl2F9,spaceGroup:C222_1,id:mp-557743} |
| RD_535521349620_000 | computation | Reference Data From Materials Project: {formula:CsErZnSe3,spaceGroup:Cmcm,id:mp-7155} |
| RD_535522606611_000 | computation | Reference Data From Materials Project: {formula:K2Ca2(SO4)3,spaceGroup:P2_13,id:mp-15599} |
| RD_535533257642_000 | computation | Kr 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_535552754204_000 | computation | Reference Data From Materials Project: {formula:Li3Cu3(PO4)2,spaceGroup:Pm,id:mp-756007} |
| RD_535564709795_000 | computation | Reference Data From Materials Project: {formula:Ba8B5N10F,spaceGroup:P-1,id:mp-561502} |
| RD_535568693822_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_535569281866_000 | computation | Reference Data From Materials Project: {formula:Cs2U3(TeO7)2,spaceGroup:P-1,id:mp-562366} |
| RD_535598331289_000 | computation | Reference Data From Materials Project: {formula:LiMn3O6,spaceGroup:P1,id:mp-762514} |
| RD_535599729115_000 | computation | Reference Data From Materials Project: {formula:PmMgAg2,spaceGroup:Fm-3m,id:mp-862936} |
| RD_535601171083_000 | computation | Reference Data From Materials Project: {formula:NaI,spaceGroup:Fm-3m,id:mp-23268} |
| RD_535610180657_000 | computation | Reference Data From Materials Project: {formula:MnWN2,spaceGroup:P6_3mc,id:mp-29026} |
| RD_535640392358_000 | computation | Reference Data From Materials Project: {formula:CdInS2,spaceGroup:P-3m1,id:mp-20519} |
| RD_535648373156_000 | computation | Reference Data From Materials Project: {formula:BaIn2Pt,spaceGroup:Cmcm,id:mp-21032} |
| RD_535694561561_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_535711074496_000 | computation | Reference Data From Materials Project: {formula:Mn(SbS2)2,spaceGroup:C2/m,id:mp-10412} |
| RD_535713815172_000 | computation | Reference Data From Materials Project: {formula:ThHg2,spaceGroup:P6_3/mmc,id:mp-2215} |
| RD_535717796204_000 | computation | Reference Data From Materials Project: {formula:RbIn(MoO4)2,spaceGroup:P-3m1,id:mp-504506} |
| RD_535725123543_000 | computation | CdSe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_535750764111_000 | computation | Reference Data From Materials Project: {formula:K2WSe4,spaceGroup:Pmnb,id:mp-18138} |
| RD_535762279446_000 | computation | Reference Data From Materials Project: {formula:Cu2AsClO4,spaceGroup:P2_1/m,id:mp-617283} |
| RD_535789944764_000 | computation | Reference Data From Materials Project: {formula:LiMn2P2H5O11,spaceGroup:P2_1/c,id:mp-780864} |
| RD_535813165816_000 | computation | Reference Data From Materials Project: {formula:TaBiO4,spaceGroup:Pbnn,id:mp-30900} |
| RD_535824060261_000 | computation | Reference Data From Materials Project: {formula:Sc6NiTe2,spaceGroup:P-62m,id:mp-10446} |
| RD_535831458142_000 | computation | Reference Data From Materials Project: {formula:Li6MnO4,spaceGroup:P4_2/nmc,id:mp-770533} |
| RD_535844830391_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5O12,spaceGroup:C2/c,id:mp-691115} |
| RD_535853023026_000 | computation | Reference Data From Materials Project: {formula:Ce4Sb3,spaceGroup:I-43d,id:mp-20680} |
| RD_535854394168_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_535861006293_000 | computation | Reference Data From Materials Project: {formula:TbAu,spaceGroup:Pm-3m,id:mp-11258} |
| RD_535873841211_000 | computation | Reference Data From Materials Project: {formula:Sr(LaSe2)2,spaceGroup:I-42d,id:mp-33569} |
| RD_535875937316_000 | computation | Reference Data From Materials Project: {formula:NaHCN2,spaceGroup:Pbcm,id:mp-634434} |
| RD_535879397242_000 | computation | Reference Data From Materials Project: {formula:Li2AgF5,spaceGroup:P2_1/c,id:mp-765481} |
| RD_535897020360_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(SO4)2,spaceGroup:Pcab,id:mp-578763} |
| RD_535902195231_000 | computation | Reference Data From Materials Project: {formula:Mn7Cr(PO4)12,spaceGroup:P1,id:mp-778074} |
| RD_535908203419_000 | computation | Reference Data From Materials Project: {formula:Cu9Se4(Cl3O7)2,spaceGroup:P2_1/c,id:mp-680211} |
| RD_535908960520_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_174834208178_000 and ClusterEnergyAndForces_4atom_Si__TE_174834208178_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_535920120516_000 | computation | Reference Data From Materials Project: {formula:Y2CuRh,spaceGroup:Fm-3m,id:mp-865587} |
| RD_535940198672_000 | computation | Reference Data From Materials Project: {formula:Ni2Ge,spaceGroup:Pmnb,id:mp-17383} |
| RD_535948186280_000 | computation | Reference Data From Materials Project: {formula:SnP2O7,spaceGroup:Pa3,id:mp-17887} |
| RD_535977980341_000 | computation | Reference Data From Materials Project: {formula:Sr2Co2O5,spaceGroup:P1,id:mp-690516} |
| RD_535994997971_000 | computation | Reference Data From Materials Project: {formula:Na13Zr8Si9(PO16)3,spaceGroup:P1,id:mp-695515} |
| RD_536009557809_000 | computation | Reference Data From Materials Project: {formula:Li7Si2,spaceGroup:Pmcb,id:mp-27930} |
| RD_536040110738_000 | computation | Reference Data From Materials Project: {formula:BHO2,spaceGroup:Pbnm,id:mp-722202} |
| RD_536052790031_000 | computation | Reference Data From Materials Project: {formula:KCu3S2,spaceGroup:C2/m,id:mp-9868} |
| RD_536074845544_000 | computation | Reference Data From Materials Project: {formula:SmAsO4,spaceGroup:I4_1/amd,id:mp-12929} |
| RD_536078135759_000 | computation | Reference Data From Materials Project: {formula:KGeNO,spaceGroup:P2_1ab,id:mp-6955} |
| RD_536081747265_000 | computation | Reference Data From Materials Project: {formula:KAuN12,spaceGroup:C2/c,id:mp-567218} |
| RD_536120988162_000 | computation | Reference Data From Materials Project: {formula:V3(PO4)2,spaceGroup:P2_1/c,id:mp-769580} |
| RD_536128974294_000 | computation | Reference Data From Materials Project: {formula:BiSe,spaceGroup:Fm-3m,id:mp-568844} |
| RD_536135164275_000 | computation | Reference Data From Materials Project: {formula:Li3MnF5,spaceGroup:Pnma,id:mp-763014} |
| RD_536138587432_000 | computation | Reference Data From Materials Project: {formula:UTe,spaceGroup:Fm-3m,id:mp-2269} |
| RD_536152960467_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_536155148888_000 | computation | Reference Data From Materials Project: {formula:Dy(PRu)2,spaceGroup:I4/mmm,id:mp-569089} |
| RD_536159955605_000 | computation | Reference Data From Materials Project: {formula:Hf2CoIr,spaceGroup:Fm-3m,id:mp-864835} |
| RD_536215474282_000 | computation | Reference Data From Materials Project: {formula:Cr3Sb(PO4)6,spaceGroup:R3,id:mp-774041} |
| RD_536219766095_000 | computation | Reference Data From Materials Project: {formula:K3V(PO4)2,spaceGroup:P2_1/c,id:mp-579315} |
| RD_536221288980_000 | computation | Reference Data From Materials Project: {formula:Ti7(WO5)6,spaceGroup:P3,id:mp-853224} |
| RD_536225642201_000 | computation | V in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_536227335515_000 | computation | Reference Data From Materials Project: {formula:LaPt2,spaceGroup:Fd-3m,id:mp-912} |
| RD_536248439731_000 | computation | Reference Data From Materials Project: {formula:Sc6Te2Os,spaceGroup:P-62m,id:mp-11754} |
| RD_536251076756_000 | computation | Reference Data From Materials Project: {formula:GdIr3,spaceGroup:Pm-3m,id:mp-510400} |
| RD_536266323838_000 | computation | Reference Data From Materials Project: {formula:LiGdHg2,spaceGroup:Fm-3m,id:mp-867969} |
| RD_536272909996_000 | computation | Reference Data From Materials Project: {formula:Al4Cu9,spaceGroup:P-43m,id:mp-593} |
| RD_536282692283_000 | computation | Reference Data From Materials Project: {formula:LiCrP2O7,spaceGroup:P2_1/m,id:mp-31660} |
| RD_536283225529_000 | computation | Reference Data From Materials Project: {formula:S3N2O5,spaceGroup:P2_1/c,id:mp-29224} |
| RD_536319017193_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_637235860170_000 and ClusterEnergyAndForces_6atom_Si__TE_637235860170_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_536330456233_000 | computation | Reference Data From Materials Project: {formula:Sm2Se2O,spaceGroup:P2_1/c,id:mp-755362} |
| RD_536357438636_000 | computation | Reference Data From Materials Project: {formula:Ca19In8N7,spaceGroup:Fm-3m,id:mp-642331} |
| RD_536358143631_000 | computation | Reference Data From Materials Project: {formula:MgH12SeO10,spaceGroup:C2/c,id:mp-757290} |
| RD_536374196579_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Pc2_1n,id:mp-769290} |
| RD_536375098989_000 | computation | Reference Data From Materials Project: {formula:K3H5Pd,spaceGroup:P4/mbm,id:mp-642736} |
| RD_536377687275_000 | computation | Reference Data From Materials Project: {formula:KEr(PO3)4,spaceGroup:P2_1/c,id:mp-541636} |
| RD_536388496150_000 | computation | Reference Data From Materials Project: {formula:EuTiO3,spaceGroup:Pm-3m,id:mp-22246} |
| RD_536391474208_000 | computation | Reference Data From Materials Project: {formula:La20Ti11(S22O3)2,spaceGroup:Pnmm,id:mp-662600} |
| RD_536397849979_000 | computation | Reference Data From Materials Project: {formula:K2CuS(ClO2)2,spaceGroup:Pmnb,id:mp-560601} |
| RD_536401243020_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P-1,id:mp-680424} |
| RD_536405531763_000 | computation | Reference Data From Materials Project: {formula:Ca2GeN2,spaceGroup:P4_2/mbc,id:mp-29809} |
| RD_536406816221_000 | computation | Reference Data From Materials Project: {formula:Na2SO3,spaceGroup:C222_1,id:mp-35248} |
| RD_536415996898_000 | computation | Reference Data From Materials Project: {formula:Li2PtF6,spaceGroup:P4_2/mnm,id:mp-13986} |
| RD_536432859871_000 | computation | Reference Data From Materials Project: {formula:Y2V2O7,spaceGroup:Fd-3m,id:mp-642779} |
| RD_536441528375_000 | computation | Reference Data From Materials Project: {formula:Li11(NiO2)12,spaceGroup:C2/m,id:mp-38676} |
| RD_536442577785_000 | computation | Reference Data From Materials Project: {formula:Li10Ti11Cr9O40,spaceGroup:P-1,id:mp-769567} |
| RD_536459101938_000 | computation | Reference Data From Materials Project: {formula:B6H10N,spaceGroup:Fm3,id:mp-31064} |
| RD_536464834955_000 | computation | Reference Data From Materials Project: {formula:Zr6Sb2Pt,spaceGroup:P-62m,id:mp-12972} |
| RD_536465669097_000 | computation | Reference Data From Materials Project: {formula:Lu(SiOs)2,spaceGroup:I4/mmm,id:mp-12101} |
| RD_536483672777_000 | computation | Reference Data From Materials Project: {formula:Li2Mn4OF8,spaceGroup:Cc,id:mp-765945} |
| RD_536488902391_000 | computation | Reference Data From Materials Project: {formula:Li15Si4,spaceGroup:I-43d,id:mp-569849} |
| RD_536512511478_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-764176} |
| RD_536536771525_000 | computation | Reference Data From Materials Project: {formula:RbSnIO6,spaceGroup:P6_322,id:mp-554199} |
| RD_536544133836_000 | computation | Reference Data From Materials Project: {formula:NaLiTe,spaceGroup:F-43m,id:mp-962066} |
| RD_536544949029_000 | computation | Reference Data From Materials Project: {formula:LiCuO2,spaceGroup:Cm,id:mp-773044} |
| RD_536567612632_000 | computation | Reference Data From Materials Project: {formula:MnCo2Ge,spaceGroup:Fm-3m,id:mp-19850} |
| RD_536584805006_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-863889} |
| RD_536586509895_000 | computation | Reference Data From Materials Project: {formula:MgSnAu,spaceGroup:F-43m,id:mp-5549} |
| RD_536596393035_000 | computation | InP in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_536606852844_000 | computation | Reference Data From Materials Project: {formula:RbNa2BO3,spaceGroup:Pnmm,id:mp-8872} |
| RD_536619550429_000 | computation | Reference Data From Materials Project: {formula:Ba2(IrO3)3,spaceGroup:I23,id:mp-510508} |
| RD_536659551178_000 | computation | Reference Data From Materials Project: {formula:Na2H6Pt,spaceGroup:Fm-3m,id:mp-690785} |
| RD_536664109067_000 | computation | Reference Data From Materials Project: {formula:Ca2NF,spaceGroup:Cm,id:mp-685352} |
| RD_536665162469_000 | computation | Reference Data From Materials Project: {formula:Ti6Si7Ni16,spaceGroup:Fm-3m,id:mp-3337} |
| RD_536699383633_000 | computation | Reference Data From Materials Project: {formula:TbInPd2,spaceGroup:Fm-3m,id:mp-864808} |
| RD_536734241507_000 | computation | Reference Data From Materials Project: {formula:BaCuP,spaceGroup:P6_3/mmc,id:mp-16254} |
| RD_536737232332_000 | computation | Reference Data From Materials Project: {formula:NaNdAu2,spaceGroup:Fm-3m,id:mp-865113} |
| RD_536744794461_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:Pc,id:mp-769493} |
| RD_536757596043_000 | computation | Reference Data From Materials Project: {formula:LiCuO2,spaceGroup:C2/m,id:mp-9158} |
| RD_536775829303_000 | computation | Reference Data From Materials Project: {formula:MgCr3Se2(SO6)4,spaceGroup:P1,id:mp-769544} |
| RD_536776188273_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570314} |
| RD_536780487645_000 | computation | Reference Data From Materials Project: {formula:KPuP2S7,spaceGroup:P2_1/c,id:mp-510007} |
| RD_536780996693_000 | computation | Reference Data From Materials Project: {formula:ErCoSi2,spaceGroup:Cmcm,id:mp-3128} |
| RD_536781290954_000 | computation | Reference Data From Materials Project: {formula:Na8BeAl4Si7(BrO12)2,spaceGroup:P-4,id:mp-43188} |
| RD_536788415786_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_536792679480_000 | computation | Reference Data From Materials Project: {formula:ThCdAu2,spaceGroup:Fm-3m,id:mp-867353} |
| RD_536827362721_000 | computation | P in AFLOW crystal prototype A_tI4_139_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_536829286500_000 | computation | Reference Data From Materials Project: {formula:NbH8N2O2F5,spaceGroup:Pnma,id:mp-850868} |
| RD_536838569362_000 | computation | Reference Data From Materials Project: {formula:Cs2LiYCl6,spaceGroup:Fm-3m,id:mp-567652} |
| RD_536842686343_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2Ni(PO4)3,spaceGroup:C2,id:mp-775390} |
| RD_536862624062_000 | computation | Reference Data From Materials Project: {formula:LuNiGe2,spaceGroup:Immm,id:mp-638051} |
| RD_536899091768_000 | computation | Reference Data From Materials Project: {formula:Na2Ti6O13,spaceGroup:C2/m,id:mp-5449} |
| RD_536900832517_000 | computation | Reference Data From Materials Project: {formula:Ba5(InSb3)2,spaceGroup:Pmcb,id:mp-615760} |
| RD_536910150322_000 | computation | Reference Data From Materials Project: {formula:CsVCl3,spaceGroup:P6_3/mmc,id:mp-22977} |
| RD_536921876757_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_536949681839_000 | computation | Reference Data From Materials Project: {formula:As8S9,spaceGroup:P2/c,id:mp-31070} |
| RD_536964958491_000 | computation | Reference Data From Materials Project: {formula:LiCoF3,spaceGroup:P3,id:mp-764370} |
| RD_536984233518_000 | computation | Reference Data From Materials Project: {formula:LiCoOF2,spaceGroup:Pc,id:mp-780318} |
| RD_536984665427_000 | computation | Reference Data From Materials Project: {formula:Eu2ReO5,spaceGroup:P4/n,id:mp-20209} |
| RD_536989860220_000 | computation | Reference Data From Materials Project: {formula:SrI2,spaceGroup:Pmcn,id:mp-568284} |
| RD_537000522734_000 | computation | Reference Data From Materials Project: {formula:Lu2Sb2O7,spaceGroup:P3_121,id:mp-772486} |
| RD_537005301149_000 | computation | Reference Data From Materials Project: {formula:Li7(NiO2)10,spaceGroup:C2/m,id:mp-767858} |
| RD_537011873363_000 | computation | As in AFLOW crystal prototype A_hR2_166_c (alpha-As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_537036555565_000 | computation | Reference Data From Materials Project: {formula:U(CuP)2,spaceGroup:P-3m1,id:mp-21478} |
| RD_537037341045_000 | computation | Reference Data From Materials Project: {formula:BaMg2V2O8,spaceGroup:I4_1/acd,id:mp-19084} |
| RD_537043931994_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P2_1/c,id:mp-767755} |
| RD_537049692323_000 | computation | Reference Data From Materials Project: {formula:Li4TiV8O18,spaceGroup:P1,id:mp-769497} |
| RD_537071787138_000 | computation | Reference Data From Materials Project: {formula:CrGe,spaceGroup:P2_13,id:mp-20861} |
| RD_537100705613_000 | computation | Reference Data From Materials Project: {formula:K4Nb2S11,spaceGroup:Pbc2_1,id:mp-15148} |
| RD_537105956484_000 | computation | Zn in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_537128002304_000 | computation | Reference Data From Materials Project: {formula:NdO3,spaceGroup:C2/m,id:mp-32564} |
| RD_537163121129_000 | computation | Reference Data From Materials Project: {formula:MgAg,spaceGroup:Pm-3m,id:mp-2696} |
| RD_537168600537_000 | computation | Reference Data From Materials Project: {formula:Rb2PbCl6,spaceGroup:Fm-3m,id:mp-23475} |
| RD_537185157892_000 | computation | Reference Data From Materials Project: {formula:CoH9(CN2)3,spaceGroup:R-3,id:mp-24037} |
| RD_537192591547_000 | computation | Reference Data From Materials Project: {formula:Ag8SnSe6,spaceGroup:Pnm2_1,id:mp-17984} |
| RD_537194048966_000 | computation | Reference Data From Materials Project: {formula:Fe3Co2Ni(PO4)6,spaceGroup:R3,id:mp-762056} |
| RD_537213863703_000 | computation | Unstable twinning energy (gamma_ut) fcc Ag at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_537235452955_000 | computation | Reference Data From Materials Project: {formula:K2O,spaceGroup:P2_1,id:mp-776081} |
| RD_537235982315_000 | computation | Reference Data From Materials Project: {formula:K2LiNb6(PO8)3,spaceGroup:P1,id:mp-695505} |
| RD_537254894968_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_537264677639_000 | computation | Reference Data From Materials Project: {formula:Li2V(PO4)2,spaceGroup:Cm,id:mp-540254} |
| RD_537271847991_000 | computation | Reference Data From Materials Project: {formula:CsS2N3O4,spaceGroup:P2_1/c,id:mp-556600} |
| RD_537271968275_000 | computation | Reference Data From Materials Project: {formula:Rb3TmO3,spaceGroup:P2_1/c,id:mp-752406} |
| RD_537276594232_000 | computation | Reference Data From Materials Project: {formula:Yb5(AlSb3)2,spaceGroup:Pmcb,id:mp-568468} |
| RD_537277085849_000 | computation | Reference Data From Materials Project: {formula:Li3N,spaceGroup:P6_3/mmc,id:mp-2341} |
| RD_537292802676_000 | computation | Reference Data From Materials Project: {formula:Pb3O5,spaceGroup:Cmce,id:mp-651870} |
| RD_537293753282_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:P2_1,id:mp-763016} |
| RD_537294175722_000 | computation | Reference Data From Materials Project: {formula:Ba2LaTaO6,spaceGroup:C2/m,id:mp-13055} |
| RD_537295548598_000 | computation | Reference Data From Materials Project: {formula:AlInI4,spaceGroup:P2_1/m,id:mp-571260} |
| RD_537336789679_000 | computation | Reference Data From Materials Project: {formula:AlC3(NCl2)3,spaceGroup:P-1,id:mp-607454} |
| RD_537362875025_000 | computation | Reference Data From Materials Project: {formula:HfSnPt,spaceGroup:F-43m,id:mp-20889} |
| RD_537367091921_000 | computation | Reference Data From Materials Project: {formula:MnH(CO)4,spaceGroup:P-1,id:mp-745016} |
| RD_537367179973_000 | computation | Reference Data From Materials Project: {formula:Ca3Pb3I14,spaceGroup:P2_1/m,id:mp-771877} |
| RD_537372231460_000 | computation | Reference Data From Materials Project: {formula:EuBa2NbO6,spaceGroup:I4/m,id:mp-13323} |
| RD_537404446578_000 | computation | Reference Data From Materials Project: {formula:CsVCl3,spaceGroup:P6_3/mmc,id:mp-22977} |
| RD_537427590240_000 | computation | Reference Data From Materials Project: {formula:SrGaSn,spaceGroup:P6_3/mmc,id:mp-8914} |
| RD_537439731967_000 | computation | Reference Data From Materials Project: {formula:H6CN4O3,spaceGroup:Cm,id:mp-643099} |
| RD_537446903085_000 | computation | Reference Data From Materials Project: {formula:BaNaCe2C4O12F,spaceGroup:P6_3/mmc,id:mp-542264} |
| RD_537450555954_000 | computation | Reference Data From Materials Project: {formula:Ca3Sn13Rh4,spaceGroup:Pm-3n,id:mp-4363} |
| RD_537472560820_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:C2,id:mp-761780} |
| RD_537502121337_000 | computation | Reference Data From Materials Project: {formula:TbPt2,spaceGroup:Fd-3m,id:mp-1697} |
| RD_537505679875_000 | computation | Reference Data From Materials Project: {formula:Li8CoO6,spaceGroup:P6_3cm,id:mp-31531} |
| RD_537509382520_000 | computation | OTi 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_537510672035_000 | computation | Reference Data From Materials Project: {formula:ScB2,spaceGroup:Fd-3m,id:mp-568384} |
| RD_537514041024_000 | computation | Reference Data From Materials Project: {formula:Mg3MnH7,spaceGroup:P6_3/mmc,id:mp-643573} |
| RD_537545697252_000 | computation | Reference Data From Materials Project: {formula:K2PO3F,spaceGroup:Pmnb,id:mp-6441} |
| RD_537567575460_000 | computation | FI in AFLOW crystal prototype A7B_oC32_41_a3b_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_537577306870_000 | computation | Reference Data From Materials Project: {formula:Li2HoIn,spaceGroup:Fm-3m,id:mp-865622} |
| RD_537643988740_000 | computation | Reference Data From Materials Project: {formula:CoP2WO8,spaceGroup:P2_1/m,id:mp-761749} |
| RD_537647673601_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P-31m,id:mp-557194} |
| RD_537656382907_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_669574849153_000 and ClusterEnergyAndForces_4atom_Si__TE_669574849153_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_537678163422_000 | computation | Reference Data From Materials Project: {formula:Li2Co2SiO6,spaceGroup:Ccme,id:mp-763534} |
| RD_537689249769_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3OF6,spaceGroup:P-1,id:mp-764368} |
| RD_537724332830_000 | computation | CuPd 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_537725683403_000 | computation | Reference Data From Materials Project: {formula:Nb2CS2,spaceGroup:R-3m,id:mp-4384} |
| RD_537755462696_000 | computation | Reference Data From Materials Project: {formula:Mg3ReH7,spaceGroup:P6_3/mmc,id:mp-643061} |
| RD_537757094600_000 | computation | Reference Data From Materials Project: {formula:NaSmO2,spaceGroup:R-3m,id:mp-756034} |
| RD_537758305817_000 | computation | Reference Data From Materials Project: {formula:Mg2Mo3O8,spaceGroup:P6_3mc,id:mp-19139} |
| RD_537770289162_000 | computation | Reference Data From Materials Project: {formula:H7O4,spaceGroup:Ibam,id:mp-696717} |
| RD_537807729053_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-782818} |
| RD_537818374172_000 | computation | Reference Data From Materials Project: {formula:VIr3,spaceGroup:Pm-3m,id:mp-1082} |
| RD_537819512163_000 | computation | AlNi 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_537826886752_000 | computation | Reference Data From Materials Project: {formula:Sr2Ni(PO4)2,spaceGroup:P2_1/c,id:mp-557764} |
| RD_537829172783_000 | computation | Reference Data From Materials Project: {formula:KPF6,spaceGroup:Pa3,id:mp-18684} |
| RD_537845894605_000 | computation | Reference Data From Materials Project: {formula:K2CeAg3Te4,spaceGroup:Pmcn,id:mp-680045} |
| RD_537857592278_000 | computation | Reference Data From Materials Project: {formula:V3Te4,spaceGroup:C2/m,id:mp-1028} |
| RD_537867688782_000 | computation | Reference Data From Materials Project: {formula:Ca3Zn3(TeO6)2,spaceGroup:Ia-3d,id:mp-14778} |
| RD_537868687750_000 | computation | Reference Data From Materials Project: {formula:LaF3,spaceGroup:Fm-3m,id:mp-13181} |
| RD_537912700943_000 | computation | Reference Data From Materials Project: {formula:SrIn4,spaceGroup:C2/m,id:mp-567207} |
| RD_537921477807_000 | computation | SZn in AFLOW crystal prototype AB_hP48_156_8a8b8c_8a8b8c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_537921804930_000 | computation | Reference Data From Materials Project: {formula:EuCuSeO,spaceGroup:P4/nmm,id:mp-510596} |
| RD_537927814215_000 | computation | Reference Data From Materials Project: {formula:PtN,spaceGroup:P6_3/mmc,id:mp-13173} |
| RD_537944852624_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_549655497795_000 and ClusterEnergyAndForces_5atom_Si__TE_549655497795_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_537949324103_000 | computation | Reference Data From Materials Project: {formula:LiMnFeO4,spaceGroup:P4_322,id:mp-771755} |
| RD_537958149391_000 | computation | Reference Data From Materials Project: {formula:Mn3Cu2Sn(PO4)6,spaceGroup:R3,id:mp-792972} |
| RD_537973363927_000 | computation | Reference Data From Materials Project: {formula:RbFeO2,spaceGroup:Pn2_1a,id:mp-769751} |
| RD_537978962726_000 | computation | Reference Data From Materials Project: {formula:CaTe,spaceGroup:P6_3/mmc,id:mp-569170} |
| RD_537990618337_000 | computation | Reference Data From Materials Project: {formula:KW3Br7,spaceGroup:Pnnn,id:mp-531952} |
| RD_537999711515_000 | computation | Reference Data From Materials Project: {formula:LiTm2Cl5,spaceGroup:C2/c,id:mp-570542} |
| RD_538007009893_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Fe2Co3O16,spaceGroup:P1,id:mp-763763} |
| RD_538007216484_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Fm-3m,id:mp-10064} |
| RD_538019229412_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4_32_12,id:mp-559872} |
| RD_538037357546_000 | computation | Reference Data From Materials Project: {formula:Pu3Al,spaceGroup:P4/mmm,id:mp-20130} |
| RD_538040627752_000 | computation | Reference Data From Materials Project: {formula:YMnGe,spaceGroup:Pmnb,id:mp-19797} |
| RD_538052724846_000 | computation | Reference Data From Materials Project: {formula:Er2(SeO3)3,spaceGroup:P-1,id:mp-31352} |
| RD_538053082944_000 | computation | Reference Data From Materials Project: {formula:Dy2Zr2O7,spaceGroup:P2_1,id:mp-772760} |
| RD_538060674109_000 | computation | Reference Data From Materials Project: {formula:Y3GaC,spaceGroup:Pm-3m,id:mp-10601} |
| RD_538077479931_000 | computation | Reference Data From Materials Project: {formula:Fe3(O2F)2,spaceGroup:C2/m,id:mp-850422} |
| RD_538083345863_000 | computation | Reference Data From Materials Project: {formula:BH3NF3,spaceGroup:Pcab,id:mp-24160} |
| RD_538087295331_000 | computation | Reference Data From Materials Project: {formula:CrSb2,spaceGroup:I4/mcm,id:mp-2666} |
| RD_538094987175_000 | computation | Reference Data From Materials Project: {formula:K4PbO3,spaceGroup:Pbca,id:mp-21949} |
| RD_538116521728_000 | computation | Reference Data From Materials Project: {formula:U3Sn13Rh4,spaceGroup:Pm-3n,id:mp-12717} |
| RD_538119744662_000 | computation | Reference Data From Materials Project: {formula:Na2Pd3O4,spaceGroup:Immm,id:mp-27562} |
| RD_538131170626_000 | computation | Reference Data From Materials Project: {formula:Sb2N5F11,spaceGroup:C2/c,id:mp-542148} |
| RD_538153175333_000 | computation | Reference Data From Materials Project: {formula:Bi2Te3,spaceGroup:R-3m,id:mp-34202} |
| RD_538159000072_000 | computation | Reference Data From Materials Project: {formula:Sr2ZnCu2(SO)2,spaceGroup:I4/mmm,id:mp-9453} |
| RD_538167543362_000 | computation | Reference Data From Materials Project: {formula:ScAl2,spaceGroup:Fd-3m,id:mp-813} |
| RD_538212641722_000 | computation | Reference Data From Materials Project: {formula:HoPS4,spaceGroup:I4_1/acd,id:mp-18532} |
| RD_538248470600_000 | computation | Reference Data From Materials Project: {formula:Tb2C3,spaceGroup:I-43d,id:mp-7024} |
| RD_538249167364_000 | computation | Reference Data From Materials Project: {formula:Tl(TeMo)3,spaceGroup:P6_3/m,id:mp-16096} |
| RD_538257436990_000 | computation | Reference Data From Materials Project: {formula:CoH4(CO3)2,spaceGroup:C2/c,id:mp-25492} |
| RD_538261796312_000 | computation | Reference Data From Materials Project: {formula:YbPt3,spaceGroup:Pm-3m,id:mp-300} |
| RD_538263993391_000 | computation | Reference Data From Materials Project: {formula:Y(BiO2)3,spaceGroup:R-3,id:mp-754107} |
| RD_538271723614_000 | computation | Reference Data From Materials Project: {formula:Sr2CoTeO6,spaceGroup:P2_1/c,id:mp-640531} |
| RD_538280867887_000 | computation | Reference Data From Materials Project: {formula:CsI2Br,spaceGroup:Pmcn,id:mp-27662} |
| RD_538281600990_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_538290454831_000 | computation | Reference Data From Materials Project: {formula:Nd3U(ClO2)3,spaceGroup:P6_3/m,id:mp-558533} |
| RD_538297569137_000 | computation | Reference Data From Materials Project: {formula:Lu2Ru2O7,spaceGroup:Fd-3m,id:mp-557903} |
| RD_538299583289_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_538326819104_000 | computation | Reference Data From Materials Project: {formula:UP3H10BrO8,spaceGroup:Pbcm,id:mp-740732} |
| RD_538348257087_000 | computation | Reference Data From Materials Project: {formula:VPt3,spaceGroup:Pm-3m,id:mp-372} |
| RD_538349615380_000 | computation | Reference Data From Materials Project: {formula:FeCu(PO4)2,spaceGroup:P2_1/m,id:mp-775167} |
| RD_538356598309_000 | computation | Reference Data From Materials Project: {formula:LaAlO3,spaceGroup:P1,id:mp-696871} |
| RD_538379197439_000 | computation | Reference Data From Materials Project: {formula:Mg23Al30,spaceGroup:R-3,id:mp-17659} |
| RD_538391128104_000 | computation | Reference Data From Materials Project: {formula:CuPtF6,spaceGroup:P-1,id:mp-28488} |
| RD_538413746751_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Rb, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-604321) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_538415073086_000 | computation | Reference Data From Materials Project: {formula:LiV4OF11,spaceGroup:C2,id:mp-779753} |
| RD_538433378005_000 | computation | Reference Data From Materials Project: {formula:Ho5CoSb2,spaceGroup:Pcmn,id:mp-510594} |
| RD_538449471390_000 | computation | Reference Data From Materials Project: {formula:TlAsPd5,spaceGroup:P4/mmm,id:mp-11873} |
| RD_538467250801_000 | computation | Reference Data From Materials Project: {formula:U2Te3,spaceGroup:Pmcn,id:mp-619501} |
| RD_538507264469_000 | computation | Reference Data From Materials Project: {formula:Li2CuS2,spaceGroup:C2mm,id:mp-754086} |
| RD_538507290561_000 | computation | BHf in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_538536583194_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_538545526828_000 | computation | Reference Data From Materials Project: {formula:LaSnPt,spaceGroup:Pmnb,id:mp-3076} |
| RD_538554960975_000 | computation | Reference Data From Materials Project: {formula:Cu7PSe6,spaceGroup:P1,id:mp-676863} |
| RD_538566485759_000 | computation | Reference Data From Materials Project: {formula:MnAsO4,spaceGroup:Pmnb,id:mp-543097} |
| RD_538575477411_000 | computation | FeN in AFLOW crystal prototype A4B_cP5_221_ac_b (metal-nitride; Mn4N1, ICSD #44369). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_538579894441_000 | computation | Reference Data From Materials Project: {formula:PrCo2,spaceGroup:Fd-3m,id:mp-2085} |
| RD_538587051996_000 | computation | Reference Data From Materials Project: {formula:Cs4PbO4,spaceGroup:P2_1/c,id:mp-542099} |
| RD_538588658733_000 | computation | Reference Data From Materials Project: {formula:Li4Cr2Si4O13,spaceGroup:Pna2_1,id:mp-762874} |
| RD_538607145781_000 | computation | Reference Data From Materials Project: {formula:Fe3O4,spaceGroup:Cmcm,id:mp-18731} |
| RD_538620784650_000 | computation | Reference Data From Materials Project: {formula:Li(TiSe2)3,spaceGroup:P-3m1,id:mp-8132} |
| RD_538622035639_000 | computation | Reference Data From Materials Project: {formula:Pr3Si2ClO8,spaceGroup:C2/c,id:mp-554826} |
| RD_538627512576_000 | computation | Reference Data From Materials Project: {formula:Cs3As5O9,spaceGroup:P31m,id:mp-30300} |
| RD_538636444195_000 | computation | Reference Data From Materials Project: {formula:SbP2O7,spaceGroup:Pn2_1a,id:mp-561057} |
| RD_538649541502_000 | computation | Reference Data From Materials Project: {formula:SrTa4O11,spaceGroup:P6_322,id:mp-541462} |
| RD_538659105081_000 | computation | Reference Data From Materials Project: {formula:GePbO3,spaceGroup:R-3,id:mp-554699} |
| RD_538684538806_000 | computation | Reference Data From Materials Project: {formula:Sr3SnO,spaceGroup:Pm-3m,id:mp-7961} |
| RD_538690303034_000 | computation | OSi in AFLOW crystal prototype A2B_mP12_6_2a2b2c_2a2b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_538700315748_000 | computation | Reference Data From Materials Project: {formula:Sr3In11,spaceGroup:Immm,id:mp-567822} |
| RD_538723081664_000 | computation | Reference Data From Materials Project: {formula:Li2CoP2O7,spaceGroup:C2/c,id:mp-761665} |
| RD_538723486805_000 | computation | Reference Data From Materials Project: {formula:W3O8,spaceGroup:Cmmm,id:mp-19066} |
| RD_538735519652_000 | computation | Reference Data From Materials Project: {formula:BeCo,spaceGroup:Pm-3m,id:mp-2773} |
| RD_538741586017_000 | computation | Reference Data From Materials Project: {formula:NaSn2(PO4)3,spaceGroup:R-3,id:mp-6525} |
| RD_538797947936_000 | computation | Reference Data From Materials Project: {formula:Ta6Ni16Ge7,spaceGroup:Fm-3m,id:mp-582719} |
| RD_538801181319_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3CoO8,spaceGroup:P6_3mc,id:mp-775110} |
| RD_538803198199_000 | computation | Ca in AFLOW crystal prototype A_tI2_139_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_538807752428_000 | computation | Reference Data From Materials Project: {formula:HBr,spaceGroup:Ccm2_1,id:mp-632229} |
| RD_538831257145_000 | computation | Reference Data From Materials Project: {formula:Na4Al3(SiO4)3,spaceGroup:P-43n,id:mp-542090} |
| RD_538847551443_000 | computation | Reference Data From Materials Project: {formula:YSiNO2,spaceGroup:Ccmm,id:mp-559123} |
| RD_538878901920_000 | computation | Reference Data From Materials Project: {formula:B2O,spaceGroup:P-3m1,id:mp-614006} |
| RD_538884392740_000 | computation | Reference Data From Materials Project: {formula:Cs2GeCl6,spaceGroup:Fm-3m,id:mp-27882} |
| RD_538886376039_000 | computation | Reference Data From Materials Project: {formula:NpGa2,spaceGroup:P6/mmm,id:mp-19849} |
| RD_538898112570_000 | computation | Reference Data From Materials Project: {formula:Cu6GeWS8,spaceGroup:P6_3mc,id:mp-557225} |
| RD_538927283460_000 | computation | Reference Data From Materials Project: {formula:ErTe3,spaceGroup:Ccmm,id:mp-569701} |
| RD_538939357991_000 | computation | Reference Data From Materials Project: {formula:Li3V2FeO6,spaceGroup:C2/m,id:mp-771840} |
| RD_538939814008_000 | computation | Reference Data From Materials Project: {formula:TcS2,spaceGroup:P-1,id:mp-9481} |
| RD_538946561041_000 | computation | Reference Data From Materials Project: {formula:SmTl(MoO4)2,spaceGroup:P4/nnc,id:mp-19640} |
| RD_538953355162_000 | computation | Reference Data From Materials Project: {formula:LiSiNO,spaceGroup:P2_1ab,id:mp-6015} |
| RD_538964131373_000 | computation | Reference Data From Materials Project: {formula:Sr2Cu2O3,spaceGroup:Fmmm,id:mp-8806} |
| RD_538965559558_000 | computation | Reference Data From Materials Project: {formula:LiTiP2O7,spaceGroup:P2_1/c,id:mp-758145} |
| RD_538966774294_000 | computation | Reference Data From Materials Project: {formula:Cu3AsS4,spaceGroup:P-43m,id:mp-20545} |
| RD_538982533135_000 | computation | Reference Data From Materials Project: {formula:Ca2CuO3,spaceGroup:Immm,id:mp-5869} |
| RD_538984768051_000 | computation | Reference Data From Materials Project: {formula:Ba3BiN,spaceGroup:P6_3/mmc,id:mp-567666} |
| RD_538996077985_000 | computation | Reference Data From Materials Project: {formula:Pm2GeAu,spaceGroup:Fm-3m,id:mp-863684} |
| RD_538997108596_000 | computation | Reference Data From Materials Project: {formula:MnNbO4,spaceGroup:I-4m2,id:mp-774148} |
| RD_539014181361_000 | computation | Reference Data From Materials Project: {formula:Y(PO3)3,spaceGroup:R-3,id:mp-554423} |
| RD_539029406631_000 | computation | Reference Data From Materials Project: {formula:LiP4WO13,spaceGroup:P1,id:mp-761393} |
| RD_539065134683_000 | computation | Reference Data From Materials Project: {formula:Na2VS2O9,spaceGroup:P2_12_12_1,id:mp-566053} |
| RD_539066697157_000 | computation | Reference Data From Materials Project: {formula:Sn2SI2,spaceGroup:Pmnb,id:mp-23386} |
| RD_539069483545_000 | computation | Reference Data From Materials Project: {formula:Li2UCl6,spaceGroup:P-31m,id:mp-676749} |
| RD_539073452912_000 | computation | Reference Data From Materials Project: {formula:Mg2Sn,spaceGroup:Fm-3m,id:mp-2343} |
| RD_539080502716_000 | computation | Reference Data From Materials Project: {formula:KCd(NO2)3,spaceGroup:Pm3,id:mp-22770} |
| RD_539086161344_000 | computation | Reference Data From Materials Project: {formula:CaB2H10O9,spaceGroup:P-1,id:mp-24065} |
| RD_539099639043_000 | computation | Reference Data From Materials Project: {formula:MnNiSb,spaceGroup:F-43m,id:mp-22541} |
| RD_539107542544_000 | computation | Reference Data From Materials Project: {formula:RbLiCrO4,spaceGroup:P6_3,id:mp-19251} |
| RD_539107686227_000 | computation | Reference Data From Materials Project: {formula:Np2Si4Mo3,spaceGroup:P2_1/c,id:mp-573390} |
| RD_539126385378_000 | computation | Reference Data From Materials Project: {formula:Li2CuPO4,spaceGroup:P3_121,id:mp-762111} |
| RD_539134612705_000 | computation | Reference Data From Materials Project: {formula:Li6Fe2C4SO16,spaceGroup:Fd3,id:mp-770599} |
| RD_539138034790_000 | computation | Reference Data From Materials Project: {formula:NaYF4,spaceGroup:Pc,id:mp-675161} |
| RD_539150317977_000 | computation | Reference Data From Materials Project: {formula:WSeS2Cl5,spaceGroup:C2/c,id:mp-573078} |
| RD_539152284615_000 | computation | Reference Data From Materials Project: {formula:Li2Cr4O13,spaceGroup:C222_1,id:mp-773145} |
| RD_539175305572_000 | computation | Reference Data From Materials Project: {formula:Na3CuO2,spaceGroup:P4_12_12,id:mp-779502} |
| RD_539179848592_000 | computation | Reference Data From Materials Project: {formula:KH3(SO4)2,spaceGroup:P2_1/c,id:mp-733655} |
| RD_539203370391_000 | computation | Reference Data From Materials Project: {formula:YRh3C,spaceGroup:Pm-3m,id:mp-22120} |
| RD_539208697017_000 | computation | Reference Data From Materials Project: {formula:Tm2Ga10Os3,spaceGroup:P4/mbm,id:mp-647243} |
| RD_539210373371_000 | computation | Reference Data From Materials Project: {formula:Na3GeSe3,spaceGroup:P2_1/c,id:mp-18411} |
| RD_539212757323_000 | computation | Reference Data From Materials Project: {formula:V2Cu(PO4)3,spaceGroup:R-3c,id:mp-761640} |
| RD_539217577182_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:C2mm,id:mp-866917} |
| RD_539244194709_000 | computation | Reference Data From Materials Project: {formula:KBaPS4,spaceGroup:Pmcn,id:mp-17088} |
| RD_539258004755_000 | computation | Reference Data From Materials Project: {formula:HoCd,spaceGroup:Pm-3m,id:mp-170} |
| RD_539263840257_000 | computation | Reference Data From Materials Project: {formula:RbTe,spaceGroup:P-62m,id:mp-9064} |
| RD_539277702957_000 | computation | Reference Data From Materials Project: {formula:Sm2RuPd,spaceGroup:Fm-3m,id:mp-867128} |
| RD_539279872738_000 | computation | Reference Data From Materials Project: {formula:Hg3SO6,spaceGroup:P3_1,id:mp-30890} |
| RD_539297576712_000 | computation | Reference Data From Materials Project: {formula:Ca3(BN2)2,spaceGroup:Pnmn,id:mp-531265} |
| RD_539326443178_000 | computation | Reference Data From Materials Project: {formula:LiNiO2,spaceGroup:P6/mmm,id:mp-632864} |
| RD_539350828691_000 | computation | Reference Data From Materials Project: {formula:NaSb5O8,spaceGroup:P-1,id:mp-27878} |
| RD_539352144924_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:Cm,id:mp-550547} |
| RD_539368486123_000 | computation | Reference Data From Materials Project: {formula:Li2CoO2,spaceGroup:P-3m1,id:mp-775097} |
| RD_539374311922_000 | computation | Reference Data From Materials Project: {formula:Mn3NbO8,spaceGroup:P6_3mc,id:mp-771989} |
| RD_539375545992_000 | computation | Reference Data From Materials Project: {formula:Ta2CrO6,spaceGroup:P4_2/mnm,id:mp-31626} |
| RD_539376256644_000 | computation | GaN in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_539388314398_000 | computation | Reference Data From Materials Project: {formula:V2SiO4,spaceGroup:Imma,id:mp-769922} |
| RD_539407055403_000 | computation | Reference Data From Materials Project: {formula:TiGaNi2,spaceGroup:Fm-3m,id:mp-30657} |
| RD_539417570635_000 | computation | Reference Data From Materials Project: {formula:BaGe,spaceGroup:Cmcm,id:mp-1730} |
| RD_539440785021_000 | computation | Reference Data From Materials Project: {formula:Ta6Si7Ni16,spaceGroup:Fm-3m,id:mp-4502} |
| RD_539451870176_000 | computation | Reference Data From Materials Project: {formula:Sr8Nd2Fe5(MoO6)5,spaceGroup:P2_1/c,id:mp-744876} |
| RD_539499392159_000 | computation | Reference Data From Materials Project: {formula:Cs2LiCr(CN)6,spaceGroup:P4/mnc,id:mp-570502} |
| RD_539504322678_000 | computation | Reference Data From Materials Project: {formula:Lu2MgOs,spaceGroup:Fm-3m,id:mp-865315} |
| RD_539541666488_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:Pbcn,id:mp-776766} |
| RD_539557634690_000 | computation | Reference Data From Materials Project: {formula:YAl3Ni2,spaceGroup:P6/mmm,id:mp-5063} |
| RD_539562624837_000 | computation | Reference Data From Materials Project: {formula:K2GeTe4,spaceGroup:P2_1/c,id:mp-28126} |
| RD_539587457088_000 | computation | Reference Data From Materials Project: {formula:Ni(Pt3O4)4,spaceGroup:Fm3,id:mp-765360} |
| RD_539595753058_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3NbO8,spaceGroup:R-3m,id:mp-756660} |
| RD_539608398434_000 | computation | Reference Data From Materials Project: {formula:CuH5Pb4SO11,spaceGroup:P2_1/c,id:mp-709886} |
| RD_539636742448_000 | computation | Reference Data From Materials Project: {formula:NdSnAu2,spaceGroup:Fm-3m,id:mp-864668} |
| RD_539653415118_000 | computation | Reference Data From Materials Project: {formula:Y2Te5O13,spaceGroup:P-1,id:mp-554852} |
| RD_539655785874_000 | computation | Reference Data From Materials Project: {formula:Lu3TaO7,spaceGroup:Pnma,id:mp-779145} |
| RD_539661149666_000 | computation | Reference Data From Materials Project: {formula:VTe,spaceGroup:P6_3/mmc,id:mp-10256} |
| RD_539667476900_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:Pbcn,id:mp-763199} |
| RD_539669151164_000 | computation | Reference Data From Materials Project: {formula:BeSiIr2,spaceGroup:Fm-3m,id:mp-865904} |
| RD_539673014329_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 7 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_7atom_Si__TE_658110308301_000 and ClusterEnergyAndForces_7atom_Si__TE_658110308301_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_539679173054_000 | computation | Reference Data From Materials Project: {formula:Ca2AlF7,spaceGroup:Pmnb,id:mp-29221} |
| RD_539682203716_000 | computation | Reference Data From Materials Project: {formula:Yb5Au4,spaceGroup:Pnam,id:mp-570527} |
| RD_539707059293_000 | computation | Reference Data From Materials Project: {formula:CsGaP3HO10,spaceGroup:C2,id:mp-24181} |
| RD_539723165443_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_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_539727696726_000 | computation | Reference Data From Materials Project: {formula:KAg2,spaceGroup:P6_3/mmc,id:mp-12735} |
| RD_539728734185_000 | computation | Reference Data From Materials Project: {formula:Dy2RuPd,spaceGroup:Fm-3m,id:mp-865216} |
| RD_539753851329_000 | computation | Reference Data From Materials Project: {formula:TmUTc2,spaceGroup:Fm-3m,id:mp-865273} |
| RD_539773533019_000 | computation | Reference Data From Materials Project: {formula:Ho2(SeO3)3,spaceGroup:P6_3/m,id:mp-768920} |
| RD_539808390793_000 | computation | Reference Data From Materials Project: {formula:Er2MgIn,spaceGroup:Fm-3m,id:mp-863702} |
| RD_539821388248_000 | computation | Reference Data From Materials Project: {formula:SrAg2,spaceGroup:Imma,id:mp-30356} |
| RD_539850984939_000 | computation | Reference Data From Materials Project: {formula:TmPb3,spaceGroup:Pm-3m,id:mp-19820} |
| RD_539857764365_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_539865779348_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(NiO3)2,spaceGroup:C2,id:mp-762624} |
| RD_539867825654_000 | computation | Reference Data From Materials Project: {formula:SiMoP3O11,spaceGroup:R-3c,id:mp-585483} |
| RD_539870323633_000 | computation | Reference Data From Materials Project: {formula:Ru,spaceGroup:P6_3/mmc,id:mp-33} |
| RD_539871105921_000 | computation | Reference Data From Materials Project: {formula:CrNi(PO4)2,spaceGroup:R3,id:mp-772457} |
| RD_539890074514_000 | computation | Reference Data From Materials Project: {formula:Sc(Fe2P)2,spaceGroup:P4_2/mnm,id:mp-510133} |
| RD_539898199660_000 | computation | Reference Data From Materials Project: {formula:Te2Br,spaceGroup:Pmcn,id:mp-27648} |
| RD_539906331844_000 | computation | Reference Data From Materials Project: {formula:Li4FeO3F,spaceGroup:Cc,id:mp-773565} |
| RD_539921640896_000 | computation | Reference Data From Materials Project: {formula:ScAl2,spaceGroup:Fd-3m,id:mp-813} |
| RD_539934792934_000 | computation | Reference Data From Materials Project: {formula:CsCdF3,spaceGroup:Pm-3m,id:mp-8399} |
| RD_539944124305_000 | computation | Reference Data From Materials Project: {formula:NaTa4O8,spaceGroup:Pmmn,id:mp-531071} |
| RD_539946793777_000 | computation | PdTi in AFLOW crystal prototype A2B_tI6_139_e_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_539976094380_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_539996284311_000 | computation | Reference Data From Materials Project: {formula:Sm3Sn13Rh4,spaceGroup:Pm-3n,id:mp-680553} |
| RD_539997948095_000 | computation | Reference Data From Materials Project: {formula:Li2CeO3,spaceGroup:Cmmm,id:mp-754534} |
| RD_540000672135_000 | computation | Reference Data From Materials Project: {formula:Li4TiCr3O8,spaceGroup:R-3m,id:mp-765747} |
| RD_540004210816_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si3NO13,spaceGroup:Pm,id:mp-676449} |
| RD_540006287663_000 | computation | Reference Data From Materials Project: {formula:Yb(ReO4)3,spaceGroup:P6_3/m,id:mp-613455} |
| RD_540017352568_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-763866} |
| RD_540024494410_000 | computation | Reference Data From Materials Project: {formula:NaFeO3,spaceGroup:R-3,id:mp-781698} |
| RD_540056228146_000 | computation | Reference Data From Materials Project: {formula:Al2O,spaceGroup:Fm-3m,id:mp-8022} |
| RD_540102899390_000 | computation | Reference Data From Materials Project: {formula:Tb3In5S12,spaceGroup:P2_1/m,id:mp-20606} |
| RD_540107186192_000 | computation | Reference Data From Materials Project: {formula:LiP5,spaceGroup:P2_1cn,id:mp-32760} |
| RD_540133676530_000 | computation | Reference Data From Materials Project: {formula:NaSb5O13,spaceGroup:C2cm,id:mp-766341} |
| RD_540147212432_000 | computation | Reference Data From Materials Project: {formula:Ca2Cu2O5,spaceGroup:Pna2_1,id:mp-772813} |
| RD_540150693502_000 | computation | Reference Data From Materials Project: {formula:HfTc2Sn,spaceGroup:Fm-3m,id:mp-865039} |
| RD_540154569101_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 64-atom simple hexagonal unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_547937465620_000 and TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_547937465620_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 6 x 6 x 6 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 108 irredundant k-points). |
| RD_540183477391_000 | computation | Reference Data From Materials Project: {formula:CsBi2,spaceGroup:Fd-3m,id:mp-23163} |
| RD_540226176207_000 | computation | Reference Data From Materials Project: {formula:BiPS4,spaceGroup:Ibca,id:mp-27133} |
| RD_540227355713_000 | computation | CaSi in AFLOW crystal prototype AB2_hR6_166_c_2c (CaSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_540237735079_000 | computation | Reference Data From Materials Project: {formula:AgAsF6,spaceGroup:Fm-3m,id:mp-37153} |
| RD_540264698031_000 | computation | Reference Data From Materials Project: {formula:Yb4Br6O,spaceGroup:P6_3mc,id:mp-850213} |
| RD_540269066095_000 | computation | Reference Data From Materials Project: {formula:Mg2H6Ru,spaceGroup:Fm-3m,id:mp-697030} |
| RD_540288969017_000 | computation | Reference Data From Materials Project: {formula:KNO2,spaceGroup:P2_1/c,id:mp-29200} |
| RD_540300217377_000 | computation | Reference Data From Materials Project: {formula:CaB2(H7N)2,spaceGroup:Pbcn,id:mp-866308} |
| RD_540309950245_000 | computation | Reference Data From Materials Project: {formula:HgS,spaceGroup:P3_221,id:mp-9252} |
| RD_540353270162_000 | computation | Reference Data From Materials Project: {formula:NaGa(H2N)4,spaceGroup:P2_1/c,id:mp-706544} |
| RD_540361400535_000 | computation | Reference Data From Materials Project: {formula:Rb2ZrF6,spaceGroup:P-3m1,id:mp-13946} |
| RD_540368146863_000 | computation | Reference Data From Materials Project: {formula:Cr3IrN,spaceGroup:Pm-3m,id:mp-505628} |
| RD_540371822335_000 | computation | Reference Data From Materials Project: {formula:GeI2,spaceGroup:P-3m1,id:mp-27922} |
| RD_540388876916_000 | computation | Reference Data From Materials Project: {formula:Li(CoO2)2,spaceGroup:P2/m,id:mp-553952} |
| RD_540405291407_000 | computation | Reference Data From Materials Project: {formula:UInNi4,spaceGroup:F-43m,id:mp-672702} |
| RD_540413544877_000 | computation | Reference Data From Materials Project: {formula:Er(ReO4)3,spaceGroup:R3c,id:mp-772838} |
| RD_540427340767_000 | computation | Reference Data From Materials Project: {formula:Ba2P7Cl,spaceGroup:P2_1/m,id:mp-569613} |
| RD_540473087334_000 | computation | Reference Data From Materials Project: {formula:Li7(Cu6S5)2,spaceGroup:P2/m,id:mp-766483} |
| RD_540476138922_000 | computation | Reference Data From Materials Project: {formula:K2RuCl6,spaceGroup:Fm-3m,id:mp-23471} |
| RD_540490479348_000 | computation | Reference Data From Materials Project: {formula:CsK2Bi,spaceGroup:Fm-3m,id:mp-867339} |
| RD_540515063763_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P1,id:mp-851005} |
| RD_540524755460_000 | computation | Reference Data From Materials Project: {formula:KP2WO8,spaceGroup:P2_1/c,id:mp-19462} |
| RD_540531742624_000 | computation | Reference Data From Materials Project: {formula:Cr2B3,spaceGroup:Cmcm,id:mp-12054} |
| RD_540557367628_000 | computation | Reference Data From Materials Project: {formula:Na4SeO5,spaceGroup:P-1,id:mp-29871} |
| RD_540563162488_000 | computation | Reference Data From Materials Project: {formula:Na2Sb4O7,spaceGroup:C2/c,id:mp-30972} |
| RD_540565133935_000 | computation | Reference Data From Materials Project: {formula:ReC4IO4,spaceGroup:P2_1/c,id:mp-621953} |
| RD_540571522145_000 | computation | Reference Data From Materials Project: {formula:CeC,spaceGroup:Fm-3m,id:mp-22672} |
| RD_540572673414_000 | computation | Reference Data From Materials Project: {formula:SbI5F6,spaceGroup:P-1,id:mp-27859} |
| RD_540591812637_000 | computation | Reference Data From Materials Project: {formula:TiAlFe2,spaceGroup:Fm-3m,id:mp-31187} |
| RD_540602791548_000 | computation | CaO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_540632315461_000 | computation | Reference Data From Materials Project: {formula:Gd3TaO7,spaceGroup:Cmcm,id:mp-779249} |
| RD_540644550922_000 | computation | Reference Data From Materials Project: {formula:TmTiO3,spaceGroup:Pcmn,id:mp-755525} |
| RD_540659733031_000 | computation | Reference Data From Materials Project: {formula:Ca5P3HO13,spaceGroup:P6_3,id:mp-41472} |
| RD_540680346445_000 | computation | Reference Data From Materials Project: {formula:Ti5Si3,spaceGroup:P6_3/mcm,id:mp-2108} |
| RD_540689072732_000 | computation | Reference Data From Materials Project: {formula:HgI2,spaceGroup:I4_1/amd,id:mp-567471} |
| RD_540690117630_000 | computation | Reference Data From Materials Project: {formula:Ba2Li3NbN4,spaceGroup:C2/c,id:mp-567658} |
| RD_540715386250_000 | computation | Reference Data From Materials Project: {formula:LuPd3,spaceGroup:Pm-3m,id:mp-1158} |
| RD_540720538076_000 | computation | Reference Data From Materials Project: {formula:Sc2CCl2,spaceGroup:P-3m1,id:mp-28479} |
| RD_540730342311_000 | computation | Reference Data From Materials Project: {formula:ReSi,spaceGroup:P2_13,id:mp-7948} |
| RD_540735722833_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cc,id:mp-555235} |
| RD_540736403690_000 | computation | SZn in AFLOW crystal prototype AB_hP40_186_3a7b_3a7b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_540740476750_000 | computation | Reference Data From Materials Project: {formula:UNiSn,spaceGroup:F-43m,id:mp-21425} |
| RD_540747472417_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5Cr2O12,spaceGroup:P2_1,id:mp-850972} |
| RD_540774994907_000 | computation | Reference Data From Materials Project: {formula:TiBO3,spaceGroup:R-3c,id:mp-9716} |
| RD_540779092156_000 | computation | Reference Data From Materials Project: {formula:Li8TiS6,spaceGroup:P6_3cm,id:mp-753546} |
| RD_540780715662_000 | computation | Reference Data From Materials Project: {formula:Na2VAsCO7,spaceGroup:P2_1/m,id:mp-771418} |
| RD_540784047357_000 | computation | Reference Data From Materials Project: {formula:Ca2Mn2O5,spaceGroup:Pmcb,id:mp-25008} |
| RD_540790604277_000 | computation | Reference Data From Materials Project: {formula:K3ReH6,spaceGroup:Fm-3m,id:mp-690789} |
| RD_540803236120_000 | computation | Reference Data From Materials Project: {formula:BaBi2(MoO4)4,spaceGroup:C2/c,id:mp-642792} |
| RD_540806127117_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3SbO8,spaceGroup:P6_3mc,id:mp-772283} |
| RD_540817529265_000 | computation | Reference Data From Materials Project: {formula:Bi6P4PbO20,spaceGroup:P-1,id:mp-505697} |
| RD_540817908175_000 | computation | Reference Data From Materials Project: {formula:CsSmMnSe3,spaceGroup:Cmcm,id:mp-574651} |
| RD_540818075894_000 | computation | Reference Data From Materials Project: {formula:Cu2H2CO5,spaceGroup:P2_1/c,id:mp-504588} |
| RD_540829333129_000 | computation | Reference Data From Materials Project: {formula:NaZrPCO7,spaceGroup:P2_1,id:mp-768152} |
| RD_540846145362_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_540846419770_000 | computation | Reference Data From Materials Project: {formula:Cs2NaBiF6,spaceGroup:Fm-3m,id:mp-560790} |
| RD_540847319919_000 | computation | Reference Data From Materials Project: {formula:Lu3TaO7,spaceGroup:Cmcm,id:mp-752641} |
| RD_540851487072_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:Pb2_1a,id:mp-767830} |
| RD_540862304330_000 | computation | Reference Data From Materials Project: {formula:K3TmSi2O7,spaceGroup:P6_3/mcm,id:mp-16598} |
| RD_540894993980_000 | computation | Reference Data From Materials Project: {formula:Sr4Li(BO3)3,spaceGroup:Ia-3d,id:mp-554003} |
| RD_540920571427_000 | computation | Reference Data From Materials Project: {formula:LiMn2Si2O7,spaceGroup:Cc,id:mp-780037} |
| RD_540942598803_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_540945036737_000 | computation | Reference Data From Materials Project: {formula:Rb(WO3)4,spaceGroup:P6/mmm,id:mp-706249} |
| RD_540960730457_000 | computation | Reference Data From Materials Project: {formula:Nb4SiNi,spaceGroup:P4/mcc,id:mp-22396} |
| RD_540992032511_000 | computation | Reference Data From Materials Project: {formula:SrBPO5,spaceGroup:P3_221,id:mp-558022} |
| RD_540996485512_000 | computation | Reference Data From Materials Project: {formula:Cs6Si2O7,spaceGroup:P2_1/c,id:mp-18315} |
| RD_541008381488_000 | computation | TeZn in AFLOW crystal prototype AB_hP6_152_a_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_541025740752_000 | computation | Reference Data From Materials Project: {formula:Cu10Bi25O48,spaceGroup:P4,id:mp-757768} |
| RD_541033779402_000 | computation | Reference Data From Materials Project: {formula:Li8CoNi9O20,spaceGroup:Pm,id:mp-850772} |
| RD_541052203340_000 | computation | Reference Data From Materials Project: {formula:U(CuP)2,spaceGroup:P-3m1,id:mp-21478} |
| RD_541107369654_000 | computation | Reference Data From Materials Project: {formula:Co3(PO4)4,spaceGroup:P2_1,id:mp-31551} |
| RD_541132487337_000 | computation | Reference Data From Materials Project: {formula:HoIn3,spaceGroup:Pm-3m,id:mp-21431} |
| RD_541143449819_000 | computation | Reference Data From Materials Project: {formula:CeSiP3,spaceGroup:P2_1nb,id:mp-651900} |
| RD_541143814234_000 | computation | Reference Data From Materials Project: {formula:Zr2CuSb3,spaceGroup:P-4m2,id:mp-16421} |
| RD_541150762784_000 | computation | Reference Data From Materials Project: {formula:Ba3Y2Cl12,spaceGroup:P2_1/c,id:mp-768957} |
| RD_541162543747_000 | computation | AlFe in AFLOW crystal prototype AB3_cF16_225_a_bc (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_541169651826_000 | computation | Reference Data From Materials Project: {formula:AsN9,spaceGroup:P2_1/c,id:mp-637209} |
| RD_541170417321_000 | computation | Reference Data From Materials Project: {formula:SiH10C2N4(OF3)2,spaceGroup:Pbca,id:mp-722686} |
| RD_541171541136_000 | computation | Reference Data From Materials Project: {formula:Y(SiRh)2,spaceGroup:I4/mmm,id:mp-3441} |
| RD_541189324229_000 | computation | Reference Data From Materials Project: {formula:Hg2Rh,spaceGroup:P4/mmm,id:mp-11870} |
| RD_541191225944_000 | computation | Reference Data From Materials Project: {formula:LiCu(PO3)4,spaceGroup:Cc,id:mp-26262} |
| RD_541192215260_000 | computation | Reference Data From Materials Project: {formula:Rb2U2O5,spaceGroup:P4/mmm,id:mp-867940} |
| RD_541203737347_000 | computation | Reference Data From Materials Project: {formula:Cu4(PO4)3,spaceGroup:C2/c,id:mp-26742} |
| RD_541241833588_000 | computation | Reference Data From Materials Project: {formula:Th2Ag,spaceGroup:I4/mcm,id:mp-2233} |
| RD_541250954278_000 | computation | Reference Data From Materials Project: {formula:Na3Mg(BO2)5,spaceGroup:Pbca,id:mp-683990} |
| RD_541270781627_000 | computation | Reference Data From Materials Project: {formula:Mn3Co(PO4)4,spaceGroup:Pm,id:mp-761652} |
| RD_541316794951_000 | computation | Reference Data From Materials Project: {formula:Ba6CdAg2(SnS4)4,spaceGroup:I-42d,id:mp-532680} |
| RD_541333108949_000 | computation | Reference Data From Materials Project: {formula:K2Pt(NO2)4,spaceGroup:P2_1/c,id:mp-669498} |
| RD_541346468517_000 | computation | Reference Data From Materials Project: {formula:CaSbAu,spaceGroup:P6_3/mmc,id:mp-16245} |
| RD_541356051985_000 | computation | Reference Data From Materials Project: {formula:Ce2S2O,spaceGroup:P2_1/c,id:mp-755777} |
| RD_541368859235_000 | computation | Reference Data From Materials Project: {formula:La2CdTe4,spaceGroup:I-42d,id:mp-674329} |
| RD_541369084306_000 | computation | Reference Data From Materials Project: {formula:Cs3BiSe3,spaceGroup:P2_13,id:mp-581738} |
| RD_541378267323_000 | computation | Reference Data From Materials Project: {formula:Ce3SiAgSe7,spaceGroup:P6_3,id:mp-18071} |
| RD_541379896054_000 | computation | Reference Data From Materials Project: {formula:K2PbO3,spaceGroup:P6_3/mcm,id:mp-561277} |
| RD_541381121273_000 | computation | Reference Data From Materials Project: {formula:Si2Ni6B,spaceGroup:P-62m,id:mp-4720} |
| RD_541399089931_000 | computation | Reference Data From Materials Project: {formula:Ba3NiIr2O9,spaceGroup:P6_3/mmc,id:mp-556189} |
| RD_541420402974_000 | computation | HgS 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_541427143455_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:Pbnm,id:mp-755576} |
| RD_541432599172_000 | computation | Reference Data From Materials Project: {formula:Cs3PO4,spaceGroup:Pcmn,id:mp-559808} |
| RD_541446494263_000 | computation | Reference Data From Materials Project: {formula:Sc2TcAg,spaceGroup:Fm-3m,id:mp-862379} |
| RD_541446928140_000 | computation | Reference Data From Materials Project: {formula:Nb2(PO4)3,spaceGroup:P-1,id:mp-540332} |
| RD_541449603126_000 | computation | Reference Data From Materials Project: {formula:TiN,spaceGroup:Fm-3m,id:mp-492} |
| RD_541475760686_000 | computation | Reference Data From Materials Project: {formula:La2TlCd,spaceGroup:Fm-3m,id:mp-867880} |
| RD_541509610891_000 | computation | Reference Data From Materials Project: {formula:Re3Te4Cl5,spaceGroup:P2_1cn,id:mp-29114} |
| RD_541530481055_000 | computation | Reference Data From Materials Project: {formula:Sn5(W4O11)2,spaceGroup:P6_3/m,id:mp-566443} |
| RD_541569894329_000 | computation | Reference Data From Materials Project: {formula:TlPbCl3,spaceGroup:Fm2m,id:mp-676598} |
| RD_541570977574_000 | computation | Reference Data From Materials Project: {formula:LiRu2W,spaceGroup:Fm-3m,id:mp-861666} |
| RD_541574858268_000 | computation | Reference Data From Materials Project: {formula:TeI4,spaceGroup:Pn2_1m,id:mp-567269} |
| RD_541590664317_000 | computation | Reference Data From Materials Project: {formula:LiLa4CoO8,spaceGroup:Cmmm,id:mp-19206} |
| RD_541621869662_000 | computation | Reference Data From Materials Project: {formula:Ba(Ag3O2)2,spaceGroup:Pnan,id:mp-27286} |
| RD_541646323390_000 | computation | Reference Data From Materials Project: {formula:ScCu,spaceGroup:Pm-3m,id:mp-1169} |
| RD_541651109504_000 | computation | Reference Data From Materials Project: {formula:Mn(SbO3)4,spaceGroup:P1,id:mp-773338} |
| RD_541659245244_000 | computation | Reference Data From Materials Project: {formula:SrSbAu,spaceGroup:P6_3/mmc,id:mp-11815} |
| RD_541662169599_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_541675782609_000 | computation | Reference Data From Materials Project: {formula:CaZn3,spaceGroup:P6_3/mmc,id:mp-680531} |
| RD_541682153918_000 | computation | Reference Data From Materials Project: {formula:CdRhF6,spaceGroup:R-3,id:mp-15638} |
| RD_541695007948_000 | computation | Reference Data From Materials Project: {formula:EuAg5,spaceGroup:P6/mmm,id:mp-542568} |
| RD_541707341656_000 | computation | Reference Data From Materials Project: {formula:VOF3,spaceGroup:C2,id:mp-764243} |
| RD_541709937780_000 | computation | Reference Data From Materials Project: {formula:Ca3AlCd17,spaceGroup:R3,id:mp-680394} |
| RD_541730791987_000 | computation | Reference Data From Materials Project: {formula:Na8Al6Si6SO28,spaceGroup:P23,id:mp-41734} |
| RD_541751485797_000 | computation | Reference Data From Materials Project: {formula:CoPO4,spaceGroup:Pnma,id:mp-777025} |
| RD_541774191238_000 | computation | Reference Data From Materials Project: {formula:Li2TmPCO7,spaceGroup:P2_1/m,id:mp-768218} |
| RD_541782600683_000 | computation | Reference Data From Materials Project: {formula:CaAl2,spaceGroup:Fd-3m,id:mp-2404} |
| RD_541797927049_000 | computation | Reference Data From Materials Project: {formula:MnPd,spaceGroup:Pm-3m,id:mp-1902} |
| RD_541798115730_000 | computation | Reference Data From Materials Project: {formula:U3Cu2S7,spaceGroup:P6_3,id:mp-619067} |
| RD_541811334581_000 | computation | Reference Data From Materials Project: {formula:K3NbO8,spaceGroup:I-42m,id:mp-14175} |
| RD_541816214264_000 | computation | Reference Data From Materials Project: {formula:Li10Fe3Sb7O24,spaceGroup:P1,id:mp-770854} |
| RD_541830318257_000 | computation | Reference Data From Materials Project: {formula:Cr(SO4)2,spaceGroup:R3,id:mp-773979} |
| RD_541855181852_000 | computation | Reference Data From Materials Project: {formula:Gd3AlC,spaceGroup:Pm-3m,id:mp-580539} |
| RD_541858856105_000 | computation | Reference Data From Materials Project: {formula:CdRuIr,spaceGroup:F-43m,id:mp-631388} |
| RD_541892335424_000 | computation | Reference Data From Materials Project: {formula:Sm3NbO7,spaceGroup:C222_1,id:mp-756591} |
| RD_541899970004_000 | computation | Reference Data From Materials Project: {formula:ErSi3Rh5,spaceGroup:P6_3/m,id:mp-15307} |
| RD_541901393799_000 | computation | Reference Data From Materials Project: {formula:Ce4Sb3,spaceGroup:I-43d,id:mp-20680} |
| RD_541901556043_000 | computation | Reference Data From Materials Project: {formula:CrC,spaceGroup:Fm-3m,id:mp-579} |
| RD_541907054276_000 | computation | Reference Data From Materials Project: {formula:Ca5MnO6,spaceGroup:C2/m,id:mp-767160} |
| RD_541925923131_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-773558} |
| RD_541950683419_000 | computation | Reference Data From Materials Project: {formula:Na3CoPCO7,spaceGroup:P2_1/m,id:mp-770948} |
| RD_541951192244_000 | computation | Reference Data From Materials Project: {formula:Dy2TlAg,spaceGroup:Fm-3m,id:mp-866008} |
| RD_541956532145_000 | computation | Reference Data From Materials Project: {formula:Fe2MoC10(SeO5)2,spaceGroup:P-1,id:mp-624052} |
| RD_541968335189_000 | computation | Reference Data From Materials Project: {formula:Be(Bi3O5)4,spaceGroup:I23,id:mp-772198} |
| RD_541983576559_000 | computation | Reference Data From Materials Project: {formula:LiCoBO3,spaceGroup:P-1,id:mp-769828} |
| RD_541987819274_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe(BO3)4,spaceGroup:P1,id:mp-779197} |
| RD_541989107585_000 | computation | Reference Data From Materials Project: {formula:BaFe2(SeO3)4,spaceGroup:P2/c,id:mp-566125} |
| RD_542004436862_000 | computation | Reference Data From Materials Project: {formula:PrYMg2,spaceGroup:Fm-3m,id:mp-861479} |
| RD_542015894633_000 | computation | Reference Data From Materials Project: {formula:Sr2CaMoO6,spaceGroup:Fm-3m,id:mp-18962} |
| RD_542017456608_000 | computation | Reference Data From Materials Project: {formula:K2Mn2(MoO4)3,spaceGroup:Pcca,id:mp-651434} |
| RD_542023369948_000 | computation | Reference Data From Materials Project: {formula:V2NiS4,spaceGroup:C2/m,id:mp-4909} |
| RD_542086635704_000 | computation | Reference Data From Materials Project: {formula:Sc2CoIr,spaceGroup:Fm-3m,id:mp-862712} |
| RD_542099473942_000 | computation | Reference Data From Materials Project: {formula:Sn(S4I)4,spaceGroup:F2dd,id:mp-649878} |
| RD_542105725791_000 | computation | Reference Data From Materials Project: {formula:Na3Fe(PO4)2,spaceGroup:C2/c,id:mp-19028} |
| RD_542118474171_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:Cc,id:mp-850522} |
| RD_542120319157_000 | computation | Reference Data From Materials Project: {formula:LiV6O7F5,spaceGroup:P1,id:mp-849986} |
| RD_542127986665_000 | computation | Reference Data From Materials Project: {formula:Ba8Re2(WO8)3,spaceGroup:R-3m,id:mp-654327} |
| RD_542138836327_000 | computation | Reference Data From Materials Project: {formula:NaNiO2,spaceGroup:P6_3/mmc,id:mp-971634} |
| RD_542141026626_000 | computation | Reference Data From Materials Project: {formula:V4OF11,spaceGroup:P1,id:mp-782703} |
| RD_542156452905_000 | computation | Reference Data From Materials Project: {formula:Yb6Fe23,spaceGroup:Fm-3m,id:mp-669649} |
| RD_542246031461_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:P2_1/m,id:mp-849232} |
| RD_542247287638_000 | computation | Reference Data From Materials Project: {formula:Ca2VClO4,spaceGroup:Pbcm,id:mp-566768} |
| RD_542248720276_000 | computation | Reference Data From Materials Project: {formula:AgI,spaceGroup:P4/nmm,id:mp-567809} |
| RD_542256589028_000 | computation | Reference Data From Materials Project: {formula:NdIr5,spaceGroup:P6/mmm,id:mp-569264} |
| RD_542257490634_000 | computation | Reference Data From Materials Project: {formula:Gd2Au5F21,spaceGroup:P4_12_12,id:mp-557726} |
| RD_542283477462_000 | computation | Reference Data From Materials Project: {formula:BaSn(GeO3)3,spaceGroup:P-6c2,id:mp-540635} |
| RD_542289750553_000 | computation | Reference Data From Materials Project: {formula:Ti3MnSb2(PO4)6,spaceGroup:R3,id:mp-775892} |
| RD_542323248400_000 | computation | STe 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_542324454582_000 | computation | Reference Data From Materials Project: {formula:KVOF4,spaceGroup:P2_1/c,id:mp-566952} |
| RD_542335592260_000 | computation | Si in AFLOW crystal prototype A_tI4_141_a (betaSn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_542343328474_000 | computation | Reference Data From Materials Project: {formula:LiGaCl4,spaceGroup:P2_1/c,id:mp-28341} |
| RD_542364580387_000 | computation | Reference Data From Materials Project: {formula:KCaF3,spaceGroup:Pbnm,id:mp-5926} |
| RD_542369047550_000 | computation | Reference Data From Materials Project: {formula:Y6FeSb2,spaceGroup:P-62m,id:mp-11202} |
| RD_542370167349_000 | computation | Reference Data From Materials Project: {formula:Ba18Pr9Sn4Sb5O54,spaceGroup:Cm,id:mp-695389} |
| RD_542370324317_000 | computation | Mn in AFLOW crystal prototype A_cI58_217_ac2g (alpha-Mn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_542385693644_000 | computation | Reference Data From Materials Project: {formula:Eu3AuO6,spaceGroup:P-1,id:mp-21389} |
| RD_542390063681_000 | computation | Reference Data From Materials Project: {formula:Mn3OF5,spaceGroup:C2/m,id:mp-763934} |
| RD_542392486033_000 | computation | Reference Data From Materials Project: {formula:CaCeAg2,spaceGroup:Fm-3m,id:mp-865460} |
| RD_542427419697_000 | computation | Reference Data From Materials Project: {formula:Mn,spaceGroup:I-43m,id:mp-35} |
| RD_542449485943_000 | computation | Reference Data From Materials Project: {formula:Li24Ti5Cr7O36,spaceGroup:P1,id:mp-771301} |
| RD_542475087476_000 | computation | Reference Data From Materials Project: {formula:Mn2GeS4,spaceGroup:Pcmn,id:mp-621925} |
| RD_542478936299_000 | computation | Reference Data From Materials Project: {formula:Li4Co3Ni2Sb3O16,spaceGroup:Cm,id:mp-763155} |
| RD_542483105693_000 | computation | Reference Data From Materials Project: {formula:Eu6Mo10O39,spaceGroup:C2/c,id:mp-578696} |
| RD_542519678566_000 | computation | Reference Data From Materials Project: {formula:DyB2,spaceGroup:P6/mmm,id:mp-2057} |
| RD_542524360387_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pbca,id:mp-868125} |
| RD_542539239069_000 | computation | Reference Data From Materials Project: {formula:Tb4H9,spaceGroup:I4/mmm,id:mp-32565} |
| RD_542560837566_000 | computation | Reference Data From Materials Project: {formula:Sc2V2O7,spaceGroup:C2/m,id:mp-761285} |
| RD_542566902819_000 | computation | Reference Data From Materials Project: {formula:DyI3,spaceGroup:P6_3/mmc,id:mp-865005} |
| RD_542574792106_000 | computation | Reference Data From Materials Project: {formula:Li5CoO3F,spaceGroup:C2/m,id:mp-763995} |
| RD_542575851503_000 | computation | Reference Data From Materials Project: {formula:MgS,spaceGroup:F-43m,id:mp-13032} |
| RD_542577270092_000 | computation | Reference Data From Materials Project: {formula:Li6Mn5CoO12,spaceGroup:P-1,id:mp-868326} |
| RD_542579274460_000 | computation | Reference Data From Materials Project: {formula:Ba2Ni(NO2)6,spaceGroup:Fm-3m,id:mp-25098} |
| RD_542582535957_000 | computation | Reference Data From Materials Project: {formula:UCoSi,spaceGroup:Pmnb,id:mp-20811} |
| RD_542590651878_000 | computation | Reference Data From Materials Project: {formula:NbInS2,spaceGroup:P-6m2,id:mp-20621} |
| RD_542592329612_000 | computation | Reference Data From Materials Project: {formula:Cs2PbO3,spaceGroup:Cmcm,id:mp-21283} |
| RD_542595604011_000 | computation | Reference Data From Materials Project: {formula:WOF4,spaceGroup:P-1,id:mp-766879} |
| RD_542599810298_000 | computation | Reference Data From Materials Project: {formula:BaIrF6,spaceGroup:R-3,id:mp-13545} |
| RD_542610434559_000 | computation | Reference Data From Materials Project: {formula:YbBa3(BO3)3,spaceGroup:P6_3cm,id:mp-6131} |
| RD_542615307656_000 | computation | Reference Data From Materials Project: {formula:ThTeO,spaceGroup:P4/nmm,id:mp-3718} |
| RD_542618405793_000 | computation | Reference Data From Materials Project: {formula:BeAlH5,spaceGroup:P2_1,id:mp-23719} |
| RD_542626598782_000 | computation | Reference Data From Materials Project: {formula:TmNi4B,spaceGroup:P6/mmm,id:mp-10129} |
| RD_542631720305_000 | computation | Reference Data From Materials Project: {formula:LiVNiO4,spaceGroup:Pmnb,id:mp-772343} |
| RD_542637679846_000 | computation | Reference Data From Materials Project: {formula:CoPbO3,spaceGroup:Pbam,id:mp-770488} |
| RD_542642227812_000 | computation | Reference Data From Materials Project: {formula:Li6Mn5Fe(BO3)6,spaceGroup:Pm,id:mp-779841} |
| RD_542647484085_000 | computation | Reference Data From Materials Project: {formula:NdIr2,spaceGroup:Fd-3m,id:mp-890} |
| RD_542651311604_000 | computation | Reference Data From Materials Project: {formula:TaFeO4,spaceGroup:Pc2_1n,id:mp-39933} |
| RD_542655637846_000 | computation | Reference Data From Materials Project: {formula:Al5W,spaceGroup:P6_322,id:mp-30337} |
| RD_542672924271_000 | computation | Reference Data From Materials Project: {formula:Cu3NiH6(ClO3)2,spaceGroup:R-3m,id:mp-566425} |
| RD_542678578391_000 | computation | Reference Data From Materials Project: {formula:K6Ti2S6O,spaceGroup:P2_1/c,id:mp-558062} |
| RD_542684544108_000 | computation | Reference Data From Materials Project: {formula:Be12Ag,spaceGroup:I4/mmm,id:mp-12665} |
| RD_542688055629_000 | computation | Reference Data From Materials Project: {formula:La(AlZn)2,spaceGroup:I4/mmm,id:mp-569713} |
| RD_542689279723_000 | computation | Reference Data From Materials Project: {formula:ScInAu2,spaceGroup:Fm-3m,id:mp-30395} |
| RD_542722860517_000 | computation | Reference Data From Materials Project: {formula:CeAl7Au3,spaceGroup:R-3c,id:mp-11031} |
| RD_542725184913_000 | computation | Reference Data From Materials Project: {formula:LiAc2Ga,spaceGroup:Fm-3m,id:mp-862613} |
| RD_542727285952_000 | computation | Reference Data From Materials Project: {formula:Li3Cu2(SO4)3,spaceGroup:R-3,id:mp-778458} |
| RD_542748120086_000 | computation | Reference Data From Materials Project: {formula:YbTiO3,spaceGroup:R-3,id:mp-753164} |
| RD_542749139462_000 | computation | Reference Data From Materials Project: {formula:TaMoN,spaceGroup:P4/nmm,id:mp-9587} |
| RD_542749944395_000 | computation | Reference Data From Materials Project: {formula:H4SO5,spaceGroup:P1,id:mp-626229} |
| RD_542766138636_000 | computation | Reference Data From Materials Project: {formula:Tl3BO3,spaceGroup:P6_3/m,id:mp-4584} |
| RD_542770652925_000 | computation | Reference Data From Materials Project: {formula:Na3La2(BO3)3,spaceGroup:Cm2m,id:mp-560129} |
| RD_542776790037_000 | computation | Reference Data From Materials Project: {formula:SrMgUH24C3O23,spaceGroup:P2_1/m,id:mp-707710} |
| RD_542786759805_000 | computation | B in AFLOW crystal prototype A_hR12_166_2h (alpha-Boron). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_542802274809_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3SnO8,spaceGroup:P4_32_12,id:mp-765648} |
| RD_542803618458_000 | computation | Reference Data From Materials Project: {formula:CsVO3,spaceGroup:Pcmb,id:mp-540778} |
| RD_542825362268_000 | computation | Reference Data From Materials Project: {formula:NiPH6NO5,spaceGroup:Pmn2_1,id:mp-735535} |
| RD_542834698995_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_542853256104_000 | computation | Reference Data From Materials Project: {formula:Th2Ni7,spaceGroup:P6_3/mmc,id:mp-867004} |
| RD_542855863401_000 | computation | Reference Data From Materials Project: {formula:NdSiCu,spaceGroup:P6_3/mmc,id:mp-8120} |
| RD_542870008760_000 | computation | Reference Data From Materials Project: {formula:TaS,spaceGroup:P-6m2,id:mp-10628} |
| RD_542873030681_000 | computation | Reference Data From Materials Project: {formula:V4(OF3)3,spaceGroup:P1,id:mp-764879} |
| RD_542905550837_000 | computation | Reference Data From Materials Project: {formula:TmAlCu,spaceGroup:P-62m,id:mp-865402} |
| RD_542945222958_000 | computation | Reference Data From Materials Project: {formula:Sm2Cu2O5,spaceGroup:Pbam,id:mp-754173} |
| RD_542956674286_000 | computation | Reference Data From Materials Project: {formula:Sc(NiGe)6,spaceGroup:P6/mmm,id:mp-29802} |
| RD_542965705036_000 | computation | Reference Data From Materials Project: {formula:P2Pt,spaceGroup:Pa3,id:mp-730} |
| RD_542979862060_000 | computation | Reference Data From Materials Project: {formula:ReO2,spaceGroup:Pnca,id:mp-7228} |
| RD_542984116197_000 | computation | Reference Data From Materials Project: {formula:CeFe2,spaceGroup:Fd-3m,id:mp-204} |
| RD_542984987091_000 | computation | Reference Data From Materials Project: {formula:Mg17(SiO3)16,spaceGroup:P2,id:mp-757674} |
| RD_542986821965_000 | computation | Reference Data From Materials Project: {formula:BeInBi,spaceGroup:F-43m,id:mp-631497} |
| RD_542991627522_000 | computation | Reference Data From Materials Project: {formula:KErO2,spaceGroup:R-3m,id:mp-7959} |
| RD_542996481327_000 | computation | Reference Data From Materials Project: {formula:Li7Ti7Nb5O30,spaceGroup:P3,id:mp-767392} |
| RD_543001075946_000 | computation | Reference Data From Materials Project: {formula:Tb4F15,spaceGroup:R-3c,id:mp-684890} |
| RD_543017632015_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_543022142295_000 | computation | Reference Data From Materials Project: {formula:Fe10O9F11,spaceGroup:Pm,id:mp-849375} |
| RD_543030067287_000 | computation | Reference Data From Materials Project: {formula:NaMnCl3,spaceGroup:R-3,id:mp-27176} |
| RD_543045909880_000 | computation | Reference Data From Materials Project: {formula:Li3VO3F2,spaceGroup:P1,id:mp-764231} |
| RD_543051588475_000 | computation | Reference Data From Materials Project: {formula:PaAl3,spaceGroup:P6_3/mmc,id:mp-862844} |
| RD_543064647481_000 | computation | Reference Data From Materials Project: {formula:Fe3(O2F)2,spaceGroup:P4_2/mnm,id:mp-780015} |
| RD_543065311054_000 | computation | Reference Data From Materials Project: {formula:Sr4Ti5(Si2O11)2,spaceGroup:C2/m,id:mp-558553} |
| RD_543067114419_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:P1,id:mp-764677} |
| RD_543072792966_000 | computation | AlFe in AFLOW crystal prototype A8B5_cI52_217_cg_ce (gammaBrass). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_543080201186_000 | computation | Reference Data From Materials Project: {formula:LiCu2P3H8O13,spaceGroup:P-1,id:mp-781859} |
| RD_543081920534_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_543095015302_000 | computation | Reference Data From Materials Project: {formula:LiCu(PO3)3,spaceGroup:P2_12_12_1,id:mp-12185} |
| RD_543106271094_000 | computation | Reference Data From Materials Project: {formula:Er2IrPd,spaceGroup:Fm-3m,id:mp-861984} |
| RD_543131327714_000 | computation | Reference Data From Materials Project: {formula:TaGaRu2,spaceGroup:Fm-3m,id:mp-867781} |
| RD_543167915248_000 | computation | Reference Data From Materials Project: {formula:Fe(PO3)4,spaceGroup:C2/c,id:mp-540197} |
| RD_543185222956_000 | computation | Reference Data From Materials Project: {formula:Ho3In,spaceGroup:Pm-3m,id:mp-863737} |
| RD_543231484100_000 | computation | Reference Data From Materials Project: {formula:TbErO3,spaceGroup:Pbnm,id:mp-756048} |
| RD_543234106496_000 | computation | K in AFLOW crystal prototype A_oP8_62_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_543242657147_000 | computation | Reference Data From Materials Project: {formula:Sr3Mn4O12,spaceGroup:P-3m1,id:mp-705675} |
| RD_543251969773_000 | computation | Reference Data From Materials Project: {formula:Cr(CoO3)2,spaceGroup:C2/m,id:mp-765852} |
| RD_543259811379_000 | computation | Reference Data From Materials Project: {formula:Na6Cr2B4PO16,spaceGroup:Fd3,id:mp-780628} |
| RD_543267469150_000 | computation | Reference Data From Materials Project: {formula:CsMgI3,spaceGroup:P6_3/mmc,id:mp-29751} |
| RD_543310721588_000 | computation | Reference Data From Materials Project: {formula:TmCdAg2,spaceGroup:Fm-3m,id:mp-865873} |
| RD_543311019290_000 | computation | Reference Data From Materials Project: {formula:TlPt2S3,spaceGroup:P-3m1,id:mp-9272} |
| RD_543321405220_000 | computation | Reference Data From Materials Project: {formula:Y3PbC,spaceGroup:Pm-3m,id:mp-21017} |
| RD_543354720770_000 | computation | Reference Data From Materials Project: {formula:MgSO4,spaceGroup:Pcmn,id:mp-4967} |
| RD_543364867148_000 | computation | Reference Data From Materials Project: {formula:ErCuSe2,spaceGroup:P3m1,id:mp-675180} |
| RD_543373218139_000 | computation | Reference Data From Materials Project: {formula:Co4NiO8,spaceGroup:C2/m,id:mp-773307} |
| RD_543420099471_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Cr3(SnO8)2,spaceGroup:Cm,id:mp-776780} |
| RD_543427046053_000 | computation | Reference Data From Materials Project: {formula:ErCo3,spaceGroup:R-3m,id:mp-411} |
| RD_543454231851_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-765080} |
| RD_543460255036_000 | computation | Reference Data From Materials Project: {formula:Dy5Ni2Sb,spaceGroup:I4/mcm,id:mp-9353} |
| RD_543474499366_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_543480372033_000 | computation | Reference Data From Materials Project: {formula:Cu2H10C6S3N4,spaceGroup:P2_1,id:mp-600236} |
| RD_543480830992_000 | computation | Reference Data From Materials Project: {formula:Nb4GaSe8,spaceGroup:F-43m,id:mp-15208} |
| RD_543488239273_000 | computation | Reference Data From Materials Project: {formula:Y2C,spaceGroup:R-3m,id:mp-1334} |
| RD_543496883292_000 | computation | Reference Data From Materials Project: {formula:TiCo3,spaceGroup:Pm-3m,id:mp-608} |
| RD_543503621326_000 | computation | Reference Data From Materials Project: {formula:KNiAsO4,spaceGroup:R-3,id:mp-566823} |
| RD_543504229699_000 | computation | Reference Data From Materials Project: {formula:Cr3(FeO6)2,spaceGroup:Pbcn,id:mp-773796} |
| RD_543548654716_000 | computation | Reference Data From Materials Project: {formula:SiNi2As,spaceGroup:Pcab,id:mp-21598} |
| RD_543559861203_000 | computation | Reference Data From Materials Project: {formula:BaCaO2,spaceGroup:Pmnb,id:mp-756930} |
| RD_543562673276_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:Pnma,id:mp-777026} |
| RD_543574660935_000 | computation | Reference Data From Materials Project: {formula:Cu2PO4F,spaceGroup:C2/c,id:mp-504476} |
| RD_543601636196_000 | computation | Reference Data From Materials Project: {formula:TmTaO4,spaceGroup:P2/c,id:mp-12933} |
| RD_543610466114_000 | computation | Reference Data From Materials Project: {formula:TcPbO3,spaceGroup:Fd-3m,id:mp-687205} |
| RD_543632428978_000 | computation | Reference Data From Materials Project: {formula:Sc3Zn17,spaceGroup:Im3,id:mp-569900} |
| RD_543637408277_000 | computation | Reference Data From Materials Project: {formula:BiPbClO2,spaceGroup:Cmcm,id:mp-23084} |
| RD_543651785868_000 | computation | Reference Data From Materials Project: {formula:Y(HO)3,spaceGroup:P6_3/m,id:mp-24076} |
| RD_543653612113_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pnma,id:mp-600024} |
| RD_543656470474_000 | computation | Reference Data From Materials Project: {formula:Gd(NiGe)2,spaceGroup:I4/mmm,id:mp-646399} |
| RD_543660400510_000 | computation | Reference Data From Materials Project: {formula:Sr2Co(ClO)2,spaceGroup:I4/mmm,id:mp-24840} |
| RD_543668097665_000 | computation | Reference Data From Materials Project: {formula:Np3Tl,spaceGroup:Pm-3m,id:mp-568042} |
| RD_543678143746_000 | computation | Reference Data From Materials Project: {formula:Ca3AsN,spaceGroup:Pm-3m,id:mp-7223} |
| RD_543691496129_000 | computation | Reference Data From Materials Project: {formula:Ce12C6I17,spaceGroup:C2/c,id:mp-684020} |
| RD_543700036092_000 | computation | Reference Data From Materials Project: {formula:LiSn2P5O16,spaceGroup:Pc,id:mp-757964} |
| RD_543701974410_000 | computation | Reference Data From Materials Project: {formula:Zn(Bi25O38)2,spaceGroup:P1,id:mp-686183} |
| RD_543704605169_000 | computation | Reference Data From Materials Project: {formula:Ba2YIrO6,spaceGroup:Fm-3m,id:mp-15888} |
| RD_543711823071_000 | computation | Reference Data From Materials Project: {formula:Tb3ReO7,spaceGroup:Cmcm,id:mp-31102} |
| RD_543720777380_000 | computation | Reference Data From Materials Project: {formula:LaZnSn,spaceGroup:P6_3/mmc,id:mp-20190} |
| RD_543725236912_000 | computation | Reference Data From Materials Project: {formula:TeP4H26(NO5)4,spaceGroup:P2_1/c,id:mp-722988} |
| RD_543728779881_000 | computation | Reference Data From Materials Project: {formula:SrGd2Co2O7,spaceGroup:P4_2/mnm,id:mp-606149} |
| RD_543730250108_000 | computation | Reference Data From Materials Project: {formula:Tb(SiNi5)2,spaceGroup:P4/nmm,id:mp-21601} |
| RD_543739570052_000 | computation | Reference Data From Materials Project: {formula:Ce2InPd2,spaceGroup:P4/mbm,id:mp-20165} |
| RD_543753024206_000 | computation | Reference Data From Materials Project: {formula:TbSr3RhO6,spaceGroup:R-3c,id:mp-18705} |
| RD_543758311260_000 | computation | Reference Data From Materials Project: {formula:TmPd3,spaceGroup:Pm-3m,id:mp-982} |
| RD_543768757912_000 | computation | Reference Data From Materials Project: {formula:SNClO,spaceGroup:P2_1/c,id:mp-667281} |
| RD_543771283895_000 | computation | Reference Data From Materials Project: {formula:Pm2RuAu,spaceGroup:Fm-3m,id:mp-863733} |
| RD_543773658874_000 | computation | Reference Data From Materials Project: {formula:Rb2U2O7,spaceGroup:P-1,id:mp-674373} |
| RD_543776086330_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-779864} |
| RD_543778719894_000 | computation | Reference Data From Materials Project: {formula:LiV2OF7,spaceGroup:Cm,id:mp-764204} |
| RD_543789097196_000 | computation | Reference Data From Materials Project: {formula:Fe,spaceGroup:P6_3/mmc,id:mp-136} |
| RD_543789625571_000 | computation | Reference Data From Materials Project: {formula:Sc3AlC,spaceGroup:Pm-3m,id:mp-4079} |
| RD_543818522182_000 | computation | Reference Data From Materials Project: {formula:LaNiBN,spaceGroup:P4/nmm,id:mp-20881} |
| RD_543821189345_000 | computation | Reference Data From Materials Project: {formula:ZrV2O7,spaceGroup:Pa3,id:mp-565725} |
| RD_543841485678_000 | computation | Reference Data From Materials Project: {formula:Li9V12Cr7O48,spaceGroup:P1,id:mp-772575} |
| RD_543841762997_000 | computation | Reference Data From Materials Project: {formula:V6CuO15,spaceGroup:P1,id:mp-763150} |
| RD_543850693025_000 | computation | Reference Data From Materials Project: {formula:In2Sn3S7,spaceGroup:P2_1/m,id:mp-616255} |
| RD_543871302830_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_543883767582_000 | computation | Reference Data From Materials Project: {formula:Li2V2(SO4)3,spaceGroup:Pbcn,id:mp-770191} |
| RD_543898075140_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_173558886243_000 and ClusterEnergyAndForces_4atom_Si__TE_173558886243_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_543900185491_000 | computation | Reference Data From Materials Project: {formula:Ce2CoSi3,spaceGroup:P6/mmm,id:mp-20355} |
| RD_543910936298_000 | computation | Reference Data From Materials Project: {formula:Li32Ti3Cr13O48,spaceGroup:P1,id:mp-777614} |
| RD_543925187476_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:R3m,id:mp-570690} |
| RD_543958716120_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571538} |
| RD_543961252986_000 | computation | Reference Data From Materials Project: {formula:Ge2N2O,spaceGroup:Cc,id:mp-778194} |
| RD_543967230526_000 | computation | Reference Data From Materials Project: {formula:Tm2OsAu,spaceGroup:Fm-3m,id:mp-865369} |
| RD_543973741792_000 | computation | Reference Data From Materials Project: {formula:Li3Cu3(PO4)2,spaceGroup:P1,id:mp-755049} |
| RD_543974483288_000 | computation | Reference Data From Materials Project: {formula:KCoH6(N3O4)2,spaceGroup:P2_12_12_1,id:mp-25741} |
| RD_543979518551_000 | computation | Reference Data From Materials Project: {formula:BaLaMnInO6,spaceGroup:Pbmn,id:mp-697820} |
| RD_543981919715_000 | computation | Reference Data From Materials Project: {formula:Sc3InC,spaceGroup:Pm-3m,id:mp-8578} |
| RD_543988007879_000 | computation | Reference Data From Materials Project: {formula:Dy2H16S3O20,spaceGroup:C2/c,id:mp-850292} |
| RD_544041871861_000 | computation | Reference Data From Materials Project: {formula:CeCu5,spaceGroup:P6/mmm,id:mp-761} |
| RD_544085141278_000 | computation | Al in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_544089468080_000 | computation | Reference Data From Materials Project: {formula:Na3HoCl6,spaceGroup:P2_1/c,id:mp-29836} |
| RD_544105073915_000 | computation | Reference Data From Materials Project: {formula:ScFeO3,spaceGroup:Pbnm,id:mp-769734} |
| RD_544106584797_000 | computation | Reference Data From Materials Project: {formula:Li2MnNiO4,spaceGroup:P2/m,id:mp-771665} |
| RD_544115350604_000 | computation | Reference Data From Materials Project: {formula:Sr3Ta2O8,spaceGroup:C2/c,id:mp-769252} |
| RD_544118460209_000 | computation | Reference Data From Materials Project: {formula:Li2Nd2Si3,spaceGroup:Ccmm,id:mp-571109} |
| RD_544129019300_000 | computation | Reference Data From Materials Project: {formula:Li3PO4,spaceGroup:P2_1nm,id:mp-13725} |
| RD_544138594057_000 | computation | Reference Data From Materials Project: {formula:Fe4OF7,spaceGroup:C2mm,id:mp-773449} |
| RD_544147722281_000 | computation | Reference Data From Materials Project: {formula:Pb(ClO3)2,spaceGroup:F2dd,id:mp-28513} |
| RD_544165955964_000 | computation | Reference Data From Materials Project: {formula:AlCr2C,spaceGroup:P6_3/mmc,id:mp-9956} |
| RD_544168051929_000 | computation | Reference Data From Materials Project: {formula:NdP5O14,spaceGroup:Pncm,id:mp-560681} |
| RD_544177505112_000 | computation | NiTi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_544179607621_000 | computation | Reference Data From Materials Project: {formula:Li2(NiO2)3,spaceGroup:Cc,id:mp-762388} |
| RD_544204106106_000 | computation | Reference Data From Materials Project: {formula:Er5Si3C,spaceGroup:P-3m1,id:mp-652550} |
| RD_544214444654_000 | computation | Reference Data From Materials Project: {formula:LiCuF2,spaceGroup:R-3m,id:mp-753098} |
| RD_544216420279_000 | computation | Reference Data From Materials Project: {formula:YNiP,spaceGroup:F-43m,id:mp-961657} |
| RD_544234443214_000 | computation | Reference Data From Materials Project: {formula:Al4CO,spaceGroup:P1,id:mp-676414} |
| RD_544239703733_000 | computation | Reference Data From Materials Project: {formula:V3Co,spaceGroup:Pm-3n,id:mp-1585} |
| RD_544272485547_000 | computation | Reference Data From Materials Project: {formula:LiFe2O2F3,spaceGroup:Cmcm,id:mp-774121} |
| RD_544275709680_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 7 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_7atom_Si__TE_800428518000_000 and ClusterEnergyAndForces_7atom_Si__TE_800428518000_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_544287000787_000 | computation | Reference Data From Materials Project: {formula:Ta3Br7,spaceGroup:Cmce,id:mp-29412} |
| RD_544291283312_000 | computation | Reference Data From Materials Project: {formula:LaCoPO,spaceGroup:P4/nmm,id:mp-19370} |
| RD_544291614385_000 | computation | P in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_544314746445_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:P1,id:mp-779368} |
| RD_544322749446_000 | computation | Reference Data From Materials Project: {formula:AlGaO3,spaceGroup:Pbnm,id:mp-756686} |
| RD_544330835887_000 | computation | Reference Data From Materials Project: {formula:LiP2WO8,spaceGroup:P2_1,id:mp-765954} |
| RD_544333665543_000 | computation | Reference Data From Materials Project: {formula:RbCd(NO2)3,spaceGroup:Pm3,id:mp-22597} |
| RD_544342374348_000 | computation | Reference Data From Materials Project: {formula:Bi14MoO24,spaceGroup:P1,id:mp-691119} |
| RD_544351345637_000 | computation | Reference Data From Materials Project: {formula:Lu2NiOs,spaceGroup:Fm-3m,id:mp-865334} |
| RD_544375494396_000 | computation | Reference Data From Materials Project: {formula:CeSiOs,spaceGroup:P4/nmm,id:mp-505005} |
| RD_544384962168_000 | computation | Reference Data From Materials Project: {formula:AlInS3,spaceGroup:P6_1,id:mp-504482} |
| RD_544388307492_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-781062} |
| RD_544408890486_000 | computation | Reference Data From Materials Project: {formula:Li5Ti12O24,spaceGroup:Pm,id:mp-765985} |
| RD_544461024330_000 | computation | Reference Data From Materials Project: {formula:Yb3Ge8,spaceGroup:P-1,id:mp-570278} |
| RD_544469792373_000 | computation | Reference Data From Materials Project: {formula:Ba4Tm6O13,spaceGroup:I2cb,id:mp-772408} |
| RD_544472313890_000 | computation | Reference Data From Materials Project: {formula:La(AlGa)2,spaceGroup:I4/mmm,id:mp-569696} |
| RD_544482452170_000 | computation | HgS 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_544504355922_000 | computation | Reference Data From Materials Project: {formula:Na7(WO3)8,spaceGroup:C2/m,id:mp-764268} |
| RD_544529526917_000 | computation | Reference Data From Materials Project: {formula:MnH12C2NCl3O2,spaceGroup:Cmce,id:mp-744831} |
| RD_544564324468_000 | computation | Reference Data From Materials Project: {formula:LiCoP2O7,spaceGroup:P2_1/c,id:mp-31571} |
| RD_544573256180_000 | computation | Reference Data From Materials Project: {formula:Sr5La3Mn4(WO6)4,spaceGroup:P1,id:mp-694898} |
| RD_544573827803_000 | computation | Reference Data From Materials Project: {formula:Ta3Au,spaceGroup:Pm-3n,id:mp-569249} |
| RD_544586687449_000 | computation | Reference Data From Materials Project: {formula:Y2TlCd,spaceGroup:Fm-3m,id:mp-865651} |
| RD_544590140994_000 | computation | Reference Data From Materials Project: {formula:LiNb(PO3)4,spaceGroup:P-1,id:mp-757464} |
| RD_544612226495_000 | computation | Reference Data From Materials Project: {formula:Er2Bi2O7,spaceGroup:P4_1,id:mp-772991} |
| RD_544617126855_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570019} |
| RD_544641828000_000 | computation | Reference Data From Materials Project: {formula:TaNiB2,spaceGroup:Pmnb,id:mp-22709} |
| RD_544685766410_000 | computation | Reference Data From Materials Project: {formula:Li7Fe3Co(PO4)6,spaceGroup:R3,id:mp-775102} |
| RD_544690792773_000 | computation | Reference Data From Materials Project: {formula:NaYSi,spaceGroup:F-43m,id:mp-962060} |
| RD_544691903392_000 | computation | Reference Data From Materials Project: {formula:Na14Mn2O9,spaceGroup:P-3,id:mp-540734} |
| RD_544704797018_000 | computation | Reference Data From Materials Project: {formula:Zn3Ga4Pd7,spaceGroup:R3,id:mp-30662} |
| RD_544712256320_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_544715697824_000 | computation | Reference Data From Materials Project: {formula:Na4CoAuO5,spaceGroup:Cmcm,id:mp-613344} |
| RD_544724270488_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_170040462245_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_170040462245_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_544724844482_000 | computation | Reference Data From Materials Project: {formula:PmCdHg2,spaceGroup:Fm-3m,id:mp-862892} |
| RD_544741353518_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ba, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-56) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_544751703321_000 | computation | Reference Data From Materials Project: {formula:CdAgPd2,spaceGroup:Fm-3m,id:mp-867260} |
| RD_544760882432_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_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_544778846050_000 | computation | Reference Data From Materials Project: {formula:KZn13,spaceGroup:Fm-3c,id:mp-784} |
| RD_544781627884_000 | computation | Reference Data From Materials Project: {formula:Pr2S3,spaceGroup:Pmnb,id:mp-15179} |
| RD_544813043054_000 | computation | Reference Data From Materials Project: {formula:Cr5Ge3,spaceGroup:I4/mcm,id:mp-568324} |
| RD_544819348192_000 | computation | Reference Data From Materials Project: {formula:PaTlAu2,spaceGroup:Fm-3m,id:mp-862830} |
| RD_544820665654_000 | computation | Reference Data From Materials Project: {formula:Dy(SiAu)2,spaceGroup:I4/mmm,id:mp-2954} |
| RD_544826798275_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:P4/n,id:mp-764694} |
| RD_544827470411_000 | computation | Reference Data From Materials Project: {formula:Cs2Cr4Cd(HO4)4,spaceGroup:P-1,id:mp-602267} |
| RD_544857555267_000 | computation | Reference Data From Materials Project: {formula:Na7NbO6,spaceGroup:R3,id:mp-777584} |
| RD_544872551346_000 | computation | Reference Data From Materials Project: {formula:Hf(MnGe)6,spaceGroup:P6/mmm,id:mp-22018} |
| RD_544883320881_000 | computation | Reference Data From Materials Project: {formula:VH12N3O5F2,spaceGroup:P2_12_12_1,id:mp-744736} |
| RD_544886707109_000 | computation | Reference Data From Materials Project: {formula:Ba2NiOsO6,spaceGroup:P-3m1,id:mp-540694} |
| RD_544887991437_000 | computation | Reference Data From Materials Project: {formula:EuSr2GaCu2O7,spaceGroup:I2cm,id:mp-662575} |
| RD_544897767649_000 | computation | Reference Data From Materials Project: {formula:TcIr3,spaceGroup:P6_3/mmc,id:mp-867345} |
| RD_544907564001_000 | computation | Reference Data From Materials Project: {formula:La(Ni2B)6,spaceGroup:Cmc2_1,id:mp-14325} |
| RD_544909741198_000 | computation | Reference Data From Materials Project: {formula:Fe3N,spaceGroup:P6_322,id:mp-1804} |
| RD_544915357154_000 | computation | Reference Data From Materials Project: {formula:Sm3NbS3O4,spaceGroup:Pn2_1a,id:mp-16135} |
| RD_544922254299_000 | computation | Reference Data From Materials Project: {formula:Ca2HfO4,spaceGroup:Pbam,id:mp-752413} |
| RD_544930209306_000 | computation | Reference Data From Materials Project: {formula:Gd3BWO9,spaceGroup:P6_3,id:mp-565583} |
| RD_544973284569_000 | computation | Reference Data From Materials Project: {formula:NaPdO2,spaceGroup:C2/m,id:mp-755378} |
| RD_545010745449_000 | computation | Reference Data From Materials Project: {formula:Ca(MnP)2,spaceGroup:P-3m1,id:mp-6953} |
| RD_545020850330_000 | computation | Reference Data From Materials Project: {formula:KIO4,spaceGroup:I4_1/a,id:mp-23562} |
| RD_545024922989_000 | computation | Reference Data From Materials Project: {formula:RbBiC4(SN)4,spaceGroup:P22_12_1,id:mp-647987} |
| RD_545025240261_000 | computation | Reference Data From Materials Project: {formula:LiGdAu2,spaceGroup:Fm-3m,id:mp-867244} |
| RD_545041074161_000 | computation | Reference Data From Materials Project: {formula:Rb2PdC2,spaceGroup:P-3m1,id:mp-10918} |
| RD_545067713421_000 | computation | Reference Data From Materials Project: {formula:Cs5Mo21Se23,spaceGroup:P6_3/m,id:mp-581739} |
| RD_545068599204_000 | computation | Reference Data From Materials Project: {formula:Nb7P4,spaceGroup:C2/m,id:mp-18254} |
| RD_545069795429_000 | computation | Reference Data From Materials Project: {formula:LiTm2Ru,spaceGroup:Fm-3m,id:mp-862614} |
| RD_545073234357_000 | computation | Reference Data From Materials Project: {formula:AcAl3,spaceGroup:P6_3/mmc,id:mp-862617} |
| RD_545094151825_000 | computation | Reference Data From Materials Project: {formula:TlVTeO5,spaceGroup:Pn2_1a,id:mp-705050} |
| RD_545097609354_000 | computation | Reference Data From Materials Project: {formula:Rb2CoCl4,spaceGroup:Pmnb,id:mp-23076} |
| RD_545104888735_000 | computation | Reference Data From Materials Project: {formula:Li3Mo2(PO4)3,spaceGroup:P2_1/c,id:mp-32111} |
| RD_545106171568_000 | computation | Reference Data From Materials Project: {formula:Gd(SiAu)2,spaceGroup:I4/mmm,id:mp-22615} |
| RD_545114970388_000 | computation | Reference Data From Materials Project: {formula:Ca2TiAlSi2O9F,spaceGroup:P-1,id:mp-695698} |
| RD_545134099404_000 | computation | Reference Data From Materials Project: {formula:BSbO3,spaceGroup:P-1,id:mp-753806} |
| RD_545139063073_000 | computation | Reference Data From Materials Project: {formula:UP2,spaceGroup:I4mm,id:mp-569147} |
| RD_545141686598_000 | computation | Reference Data From Materials Project: {formula:Cd(AsO3)2,spaceGroup:P-31m,id:mp-7128} |
| RD_545144967066_000 | computation | Reference Data From Materials Project: {formula:Ca3Ta2O8,spaceGroup:Cmce,id:mp-769381} |
| RD_545169408003_000 | computation | Reference Data From Materials Project: {formula:NbTe4,spaceGroup:P4/ncc,id:mp-568220} |
| RD_545173184540_000 | computation | Reference Data From Materials Project: {formula:LiSnS2,spaceGroup:P-3m1,id:mp-27683} |