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.
Choose from the tab above to sort the models in different ways.
| Reference Data | Data Method | Description |
|---|---|---|
| RD_880547825498_000 | computation | SZn in AFLOW crystal prototype AB_hP40_156_7a7b6c_7a7b6c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_880575615719_000 | computation | Reference Data From Materials Project: {formula:TaI5,spaceGroup:Pbnm,id:mp-570679} |
| RD_880584346147_000 | computation | Reference Data From Materials Project: {formula:UCoAs2,spaceGroup:P4/nmm,id:mp-19786} |
| RD_880587835101_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_880603592482_000 | computation | Reference Data From Materials Project: {formula:Li4V7O9F7,spaceGroup:Cm,id:mp-868136} |
| RD_880607068907_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:P1,id:mp-775625} |
| RD_880609556392_000 | computation | Reference Data From Materials Project: {formula:Sr(CeSe2)2,spaceGroup:I-42d,id:mp-36819} |
| RD_880624916917_000 | computation | Reference Data From Materials Project: {formula:Y2CuIr,spaceGroup:Fm-3m,id:mp-865594} |
| RD_880626730039_000 | computation | Reference Data From Materials Project: {formula:Fe21(WC3)2,spaceGroup:Fm-3m,id:mp-641595} |
| RD_880632696743_000 | computation | Reference Data From Materials Project: {formula:Li3Sb17S27,spaceGroup:P1,id:mp-767137} |
| RD_880638715950_000 | computation | Reference Data From Materials Project: {formula:NbS,spaceGroup:P6_3/mmc,id:mp-647} |
| RD_880647208103_000 | computation | Reference Data From Materials Project: {formula:SrHg2,spaceGroup:P6/mmm,id:mp-11472} |
| RD_880666491584_000 | computation | C in AFLOW crystal prototype A_cI8_214_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_880692440143_000 | computation | Reference Data From Materials Project: {formula:Li4CrO4,spaceGroup:P-1,id:mp-769786} |
| RD_880704428667_000 | computation | Reference Data From Materials Project: {formula:Sr(Ni5P3)2,spaceGroup:Cmce,id:mp-16156} |
| RD_880743238087_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_107978473001_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_107978473001_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_880813884024_000 | computation | Reference Data From Materials Project: {formula:CsCu3S2,spaceGroup:P-3m1,id:mp-7786} |
| RD_880815943518_000 | computation | Reference Data From Materials Project: {formula:Si4Cu15,spaceGroup:I-43d,id:mp-14266} |
| RD_880821955813_000 | computation | Reference Data From Materials Project: {formula:Cu3Pd,spaceGroup:Pm-3m,id:mp-580357} |
| RD_880823437430_000 | computation | Nd in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_880844166407_000 | computation | Reference Data From Materials Project: {formula:Na22In5O15,spaceGroup:Cm,id:mp-758513} |
| RD_880858919714_000 | computation | Reference Data From Materials Project: {formula:Li7Ni13O24,spaceGroup:C2/m,id:mp-762449} |
| RD_880863254932_000 | computation | Reference Data From Materials Project: {formula:Li12VFe3P4(CO7)4,spaceGroup:Pm,id:mp-767730} |
| RD_880872121399_000 | computation | Reference Data From Materials Project: {formula:Ti3Zn3C,spaceGroup:Fd-3m,id:mp-697076} |
| RD_880877984142_000 | computation | Reference Data From Materials Project: {formula:Ta4P4S29,spaceGroup:P4_32_12,id:mp-29313} |
| RD_880881439002_000 | computation | Reference Data From Materials Project: {formula:Na2LiFeO4,spaceGroup:Pnnm,id:mp-543073} |
| RD_880892301344_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:Cc,id:mp-762957} |
| RD_880897424056_000 | computation | Reference Data From Materials Project: {formula:CsAuI3,spaceGroup:I4/mmm,id:mp-28453} |
| RD_880902935977_000 | computation | Reference Data From Materials Project: {formula:Ba8Co7O19,spaceGroup:P1,id:mp-704890} |
| RD_880916636117_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2Si2O7,spaceGroup:C2cm,id:mp-767364} |
| RD_880933858664_000 | computation | Reference Data From Materials Project: {formula:Cr3SiNi2,spaceGroup:Fd-3m,id:mp-505629} |
| RD_880941961674_000 | computation | Reference Data From Materials Project: {formula:Ge3As4,spaceGroup:P-43m,id:mp-569600} |
| RD_880957954795_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-781597} |
| RD_880959046580_000 | computation | Reference Data From Materials Project: {formula:Tl2(SbO3)3,spaceGroup:Pn3,id:mp-30059} |
| RD_880960183357_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2P2(CO7)2,spaceGroup:P-1,id:mp-770060} |
| RD_880969292579_000 | computation | Reference Data From Materials Project: {formula:SmPd3,spaceGroup:Pm-3m,id:mp-357} |
| RD_880971142796_000 | computation | Reference Data From Materials Project: {formula:Na3Zr3Fe(PO4)6,spaceGroup:P1,id:mp-706238} |
| RD_880977076572_000 | computation | Reference Data From Materials Project: {formula:MnCo2Ge,spaceGroup:Fm-3m,id:mp-19850} |
| RD_880984813416_000 | computation | Reference Data From Materials Project: {formula:CuI4,spaceGroup:I-42m,id:mp-33218} |
| RD_880990252737_000 | computation | Reference Data From Materials Project: {formula:Na5Ti12O24,spaceGroup:Pm,id:mp-760372} |
| RD_881005423262_000 | computation | Reference Data From Materials Project: {formula:BaMn2O8,spaceGroup:Fddd,id:mp-31918} |
| RD_881007107622_000 | computation | Reference Data From Materials Project: {formula:Li3CuPCO7,spaceGroup:P2_1,id:mp-772755} |
| RD_881013535413_000 | computation | Reference Data From Materials Project: {formula:Sn3P6WO24,spaceGroup:R3,id:mp-774417} |
| RD_881016432967_000 | computation | Reference Data From Materials Project: {formula:KInI4,spaceGroup:Iba2,id:mp-677262} |
| RD_881022032170_000 | computation | Reference Data From Materials Project: {formula:KCdCu7Se2Cl9O8,spaceGroup:P6_3/mmc,id:mp-553914} |
| RD_881027188056_000 | computation | Reference Data From Materials Project: {formula:UOF4,spaceGroup:R3m,id:mp-559734} |
| RD_881036591715_000 | computation | Reference Data From Materials Project: {formula:Na6TeP6(H2O5)6,spaceGroup:P6_3/m,id:mp-707787} |
| RD_881041554718_000 | computation | Reference Data From Materials Project: {formula:MnIn2W,spaceGroup:F-43m,id:mp-632623} |
| RD_881043171600_000 | computation | Reference Data From Materials Project: {formula:Rb2NaHoF6,spaceGroup:Fm-3m,id:mp-15317} |
| RD_881052165052_000 | computation | Reference Data From Materials Project: {formula:NaNb4Tl3P2O17,spaceGroup:C2cm,id:mp-556062} |
| RD_881087814489_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Imcm,id:mp-557933} |
| RD_881131734190_000 | computation | Reference Data From Materials Project: {formula:USiIr,spaceGroup:Pmnb,id:mp-19806} |
| RD_881133335602_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Im-3m,id:mp-556068} |
| RD_881190642111_000 | computation | Reference Data From Materials Project: {formula:LiAl2Ir,spaceGroup:Fm-3m,id:mp-11512} |
| RD_881207831783_000 | computation | Reference Data From Materials Project: {formula:Sn3Te3Ir2,spaceGroup:R-3,id:mp-5142} |
| RD_881210734402_000 | computation | Reference Data From Materials Project: {formula:Li3Co2OF5,spaceGroup:F222,id:mp-849429} |
| RD_881220343781_000 | computation | Reference Data From Materials Project: {formula:V3Ir,spaceGroup:Pm-3n,id:mp-2006} |
| RD_881227894899_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)3,spaceGroup:P-1,id:mp-762621} |
| RD_881235940161_000 | computation | Reference Data From Materials Project: {formula:SrPt5,spaceGroup:P6/mmm,id:mp-570832} |
| RD_881250622611_000 | computation | Reference Data From Materials Project: {formula:Ba3CeRu2O9,spaceGroup:P6_3/mmc,id:mp-6301} |
| RD_881252393364_000 | computation | Reference Data From Materials Project: {formula:Li2NiGe3O8,spaceGroup:P4_332,id:mp-32316} |
| RD_881305262448_000 | computation | Reference Data From Materials Project: {formula:LiCo(SiO3)2,spaceGroup:C2/c,id:mp-767356} |
| RD_881309209018_000 | computation | Reference Data From Materials Project: {formula:LiVF6,spaceGroup:P312,id:mp-766917} |
| RD_881377625474_000 | computation | Reference Data From Materials Project: {formula:Rb2Cu3H2S3O14,spaceGroup:Pnma,id:mp-697969} |
| RD_881380896786_000 | computation | Reference Data From Materials Project: {formula:LiMn5P3O13,spaceGroup:P6_3,id:mp-762770} |
| RD_881396554355_000 | computation | Reference Data From Materials Project: {formula:Na3TlH24(ClO2)6,spaceGroup:P1,id:mp-686722} |
| RD_881400640955_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Nb3Fe3O16,spaceGroup:Cm,id:mp-769626} |
| RD_881404838450_000 | computation | Reference Data From Materials Project: {formula:V3FeCu2(PO4)6,spaceGroup:R3,id:mp-765327} |
| RD_881409603311_000 | computation | PdTi in AFLOW crystal prototype AB_oP4_51_e_f (beta'-AuCd). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_881412473995_000 | computation | Reference Data From Materials Project: {formula:Zr6FeSb2,spaceGroup:P-62m,id:mp-12962} |
| RD_881414241870_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P3_221,id:mp-640917} |
| RD_881421479220_000 | computation | Reference Data From Materials Project: {formula:Pr3PtI3,spaceGroup:I4_132,id:mp-653855} |
| RD_881424545587_000 | computation | Reference Data From Materials Project: {formula:Na3CuSnSe4,spaceGroup:P2_1/c,id:mp-623030} |
| RD_881424910344_000 | computation | Reference Data From Materials Project: {formula:HfBe2,spaceGroup:P6/mmm,id:mp-2553} |
| RD_881438241032_000 | computation | Reference Data From Materials Project: {formula:Eu(InAu)3,spaceGroup:Pmmn,id:mp-606777} |
| RD_881439722206_000 | computation | Reference Data From Materials Project: {formula:SmTaO4,spaceGroup:P2/c,id:mp-12931} |
| RD_881450267363_000 | computation | Reference Data From Materials Project: {formula:Ba3In2F12,spaceGroup:P4/mbm,id:mp-28274} |
| RD_881458770755_000 | computation | Reference Data From Materials Project: {formula:Eu(FeAs)2,spaceGroup:I4/mmm,id:mp-20890} |
| RD_881494710720_000 | computation | Reference Data From Materials Project: {formula:Li3P2WO9,spaceGroup:P2_1/c,id:mp-763529} |
| RD_881495187178_000 | computation | Reference Data From Materials Project: {formula:CsNa2Ge17,spaceGroup:Fd-3m,id:mp-640321} |
| RD_881498778371_000 | computation | Reference Data From Materials Project: {formula:Li11V6O5F19,spaceGroup:P1,id:mp-778037} |
| RD_881516376986_000 | computation | Reference Data From Materials Project: {formula:Mg10B16Ir19,spaceGroup:I-43m,id:mp-568548} |
| RD_881546821568_000 | computation | Reference Data From Materials Project: {formula:Tl4SiS4,spaceGroup:Cc,id:mp-8479} |
| RD_881565956461_000 | computation | Reference Data From Materials Project: {formula:Tm2Fe14C,spaceGroup:P4_2/mnm,id:mp-570414} |
| RD_881593003347_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_936115929826_000 and ClusterEnergyAndForces_6atom_Si__TE_936115929826_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_881627234383_000 | computation | Reference Data From Materials Project: {formula:Zr2Cu,spaceGroup:Fd-3m,id:mp-583800} |
| RD_881662876123_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_881664775773_000 | computation | Reference Data From Materials Project: {formula:Cr,spaceGroup:Pm-3n,id:mp-17} |
| RD_881666094737_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6/mmm,id:mp-8602} |
| RD_881674794217_000 | computation | Reference Data From Materials Project: {formula:Li7V3P8O29,spaceGroup:P1,id:mp-761751} |
| RD_881737842732_000 | computation | Reference Data From Materials Project: {formula:MgInIr2,spaceGroup:Fm-3m,id:mp-865044} |
| RD_881756519129_000 | computation | Reference Data From Materials Project: {formula:V2F7,spaceGroup:P2_1,id:mp-765242} |
| RD_881759568209_000 | computation | Reference Data From Materials Project: {formula:Ca,spaceGroup:P6_3/mmc,id:mp-132} |
| RD_881765569217_000 | computation | Reference Data From Materials Project: {formula:KGaSb4,spaceGroup:Pmnb,id:mp-29374} |
| RD_881780408399_000 | computation | Reference Data From Materials Project: {formula:Cd2AgRh,spaceGroup:Fm-3m,id:mp-861878} |
| RD_881802889627_000 | computation | Reference Data From Materials Project: {formula:AlH15N5Cl3,spaceGroup:Pnma,id:mp-699469} |
| RD_881803344798_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:Pncn,id:mp-765433} |
| RD_881805431377_000 | computation | Reference Data From Materials Project: {formula:ScGaNi2,spaceGroup:Fm-3m,id:mp-11400} |
| RD_881879428490_000 | computation | Reference Data From Materials Project: {formula:AlO,spaceGroup:Fm-3m,id:mp-8023} |
| RD_881881003678_000 | computation | Reference Data From Materials Project: {formula:Na5Li(PO4)2,spaceGroup:Pbnm,id:mp-559452} |
| RD_881883088250_000 | computation | Reference Data From Materials Project: {formula:K3ClO,spaceGroup:Cm2m,id:mp-673798} |
| RD_881903758356_000 | computation | Reference Data From Materials Project: {formula:Ba3Tm(BO3)3,spaceGroup:P6_3cm,id:mp-14385} |
| RD_881924299180_000 | computation | Reference Data From Materials Project: {formula:P4N3Cl11,spaceGroup:R3,id:mp-28792} |
| RD_881928501869_000 | computation | Reference Data From Materials Project: {formula:SmCd3,spaceGroup:Fm-3m,id:mp-867158} |
| RD_881928996575_000 | computation | Reference Data From Materials Project: {formula:TiAlPd2,spaceGroup:Fm-3m,id:mp-865441} |
| RD_881942038026_000 | computation | Reference Data From Materials Project: {formula:Sc2GaCu,spaceGroup:Fm-3m,id:mp-862340} |
| RD_881964057084_000 | computation | Reference Data From Materials Project: {formula:CdH4CN2Cl2O,spaceGroup:P-1,id:mp-697033} |
| RD_881970117512_000 | computation | Reference Data From Materials Project: {formula:Mn3Co(PO4)6,spaceGroup:R3,id:mp-761639} |
| RD_881989334859_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764531} |
| RD_882003139755_000 | computation | Reference Data From Materials Project: {formula:Ba5Ru2ClO9,spaceGroup:Cmc2_1,id:mp-561481} |
| RD_882019104290_000 | computation | Reference Data From Materials Project: {formula:CaGa2,spaceGroup:P6/mmm,id:mp-992} |
| RD_882064505580_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_882068982951_000 | computation | Reference Data From Materials Project: {formula:Fe10O9F11,spaceGroup:Pm,id:mp-849419} |
| RD_882073954603_000 | computation | Reference Data From Materials Project: {formula:PuSi3,spaceGroup:P6_3/mmc,id:mp-867907} |
| RD_882098417019_000 | computation | Reference Data From Materials Project: {formula:Na5Mn2P2(CO7)2,spaceGroup:P-1,id:mp-769465} |
| RD_882100425805_000 | computation | Reference Data From Materials Project: {formula:MnGeRh2,spaceGroup:Fm-3m,id:mp-4664} |
| RD_882116789197_000 | computation | Vacancy Diffusion Properties from DFT Calculation: K, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10157) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_882119470538_000 | computation | Reference Data From Materials Project: {formula:LiCd3,spaceGroup:P6_3/mmc,id:mp-865612} |
| RD_882147417337_000 | computation | Reference Data From Materials Project: {formula:YbPrHg2,spaceGroup:Fm-3m,id:mp-865978} |
| RD_882180345926_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2Si3O10,spaceGroup:F2dd,id:mp-868335} |
| RD_882183692161_000 | computation | Reference Data From Materials Project: {formula:VSi2,spaceGroup:P6_222,id:mp-10711} |
| RD_882186766901_000 | computation | Reference Data From Materials Project: {formula:LiMn5O8,spaceGroup:P4_332,id:mp-770866} |
| RD_882190649075_000 | computation | Reference Data From Materials Project: {formula:In5AgS8,spaceGroup:F-43m,id:mp-36751} |
| RD_882207664696_000 | computation | Reference Data From Materials Project: {formula:Li2Pd,spaceGroup:P6/mmm,id:mp-728} |
| RD_882223758355_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pnma,id:mp-868359} |
| RD_882228185113_000 | computation | Reference Data From Materials Project: {formula:Ca(AlGa)2,spaceGroup:I4/mmm,id:mp-9690} |
| RD_882232781646_000 | computation | Reference Data From Materials Project: {formula:ErP4HO12,spaceGroup:P2_1/c,id:mp-707317} |
| RD_882237556533_000 | computation | Reference Data From Materials Project: {formula:Gd3CuSnSe7,spaceGroup:P6_3,id:mp-568811} |
| RD_882248911822_000 | computation | Reference Data From Materials Project: {formula:Ca3Co(SeO3)4,spaceGroup:I4_1/a,id:mp-622557} |
| RD_882259299750_000 | computation | Reference Data From Materials Project: {formula:Li2SnP2O7,spaceGroup:P-1,id:mp-673071} |
| RD_882263483653_000 | computation | Reference Data From Materials Project: {formula:Ti2O,spaceGroup:P-3m1,id:mp-1215} |
| RD_882280100468_000 | computation | Reference Data From Materials Project: {formula:Li4NiOF4,spaceGroup:I4/mmm,id:mp-765887} |
| RD_882328611901_000 | computation | Reference Data From Materials Project: {formula:NdAu3,spaceGroup:P6_3/mmc,id:mp-866076} |
| RD_882333800931_000 | computation | Reference Data From Materials Project: {formula:Li5SiP3,spaceGroup:Cc,id:mp-685991} |
| RD_882339472366_000 | computation | Reference Data From Materials Project: {formula:RuN2,spaceGroup:Pmnn,id:mp-607371} |
| RD_882358979874_000 | computation | Reference Data From Materials Project: {formula:MnH14C3NCl3O2,spaceGroup:Pmcn,id:mp-600501} |
| RD_882363565155_000 | computation | Reference Data From Materials Project: {formula:Li5Fe3O8,spaceGroup:P1,id:mp-780216} |
| RD_882395625292_000 | computation | Reference Data From Materials Project: {formula:LiCoP2O7,spaceGroup:P2_1/c,id:mp-540352} |
| RD_882401211508_000 | computation | Reference Data From Materials Project: {formula:Y2InCl7,spaceGroup:Pmcn,id:mp-29304} |
| RD_882421499526_000 | computation | Reference Data From Materials Project: {formula:Li3CrO4,spaceGroup:Cmmm,id:mp-777303} |
| RD_882421547018_000 | computation | Reference Data From Materials Project: {formula:CsEr(TaBr3)6,spaceGroup:P-31c,id:mp-571010} |
| RD_882433646531_000 | computation | Reference Data From Materials Project: {formula:LaIn5Co,spaceGroup:P4/mmm,id:mp-21414} |
| RD_882448729211_000 | computation | Reference Data From Materials Project: {formula:Te4Mo3,spaceGroup:R-3,id:mp-8601} |
| RD_882451990682_000 | computation | Reference Data From Materials Project: {formula:LiV2(PO4)3,spaceGroup:P1,id:mp-762630} |
| RD_882468197585_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_882471035155_000 | computation | Reference Data From Materials Project: {formula:Sn2N2O,spaceGroup:P1,id:mp-766117} |
| RD_882486546293_000 | computation | Reference Data From Materials Project: {formula:Yb2MgS4,spaceGroup:Fd-3m,id:mp-8272} |
| RD_882528951809_000 | computation | Reference Data From Materials Project: {formula:Li3AsH36(SeN3)4,spaceGroup:I-43m,id:mp-866667} |
| RD_882558505720_000 | computation | Reference Data From Materials Project: {formula:Pu(MnSi)2,spaceGroup:I4/mmm,id:mp-22771} |
| RD_882562702882_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(NiO3)2,spaceGroup:P-1,id:mp-762917} |
| RD_882574480449_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:Pna2_1,id:mp-767050} |
| RD_882580109832_000 | computation | Reference Data From Materials Project: {formula:Hf5Sb9,spaceGroup:P4/n,id:mp-570870} |
| RD_882586690788_000 | computation | Reference Data From Materials Project: {formula:NaV2O4,spaceGroup:I4_1/amd,id:mp-773628} |
| RD_882590719876_000 | computation | Reference Data From Materials Project: {formula:K4H4PtC6S2(NO6)2,spaceGroup:P-1,id:mp-698312} |
| RD_882601633198_000 | computation | Reference Data From Materials Project: {formula:Hf9V4S,spaceGroup:P6_3/mmc,id:mp-17105} |
| RD_882611859613_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_882625386818_000 | computation | Reference Data From Materials Project: {formula:Er2CuOs,spaceGroup:Fm-3m,id:mp-866100} |
| RD_882633997582_000 | computation | Reference Data From Materials Project: {formula:TaZnCo2,spaceGroup:Fm-3m,id:mp-865805} |
| RD_882636261484_000 | computation | Reference Data From Materials Project: {formula:SmO,spaceGroup:Fm-3m,id:mp-1611} |
| RD_882649430079_000 | computation | Reference Data From Materials Project: {formula:LiV2(CO3)4,spaceGroup:P-1,id:mp-763648} |
| RD_882665928660_000 | computation | Reference Data From Materials Project: {formula:LiLaNb4O12,spaceGroup:Cm,id:mp-761971} |
| RD_882682697312_000 | computation | Reference Data From Materials Project: {formula:Hg2P2S7,spaceGroup:C2,id:mp-27171} |
| RD_882689765600_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764618} |
| RD_882694647192_000 | computation | Reference Data From Materials Project: {formula:Tm3Ga5,spaceGroup:Pcmn,id:mp-30677} |
| RD_882699879006_000 | computation | Reference Data From Materials Project: {formula:RbLi2Be2F7,spaceGroup:P2_1/c,id:mp-560518} |
| RD_882703013998_000 | computation | Reference Data From Materials Project: {formula:TlSbAu,spaceGroup:P2_1nb,id:mp-542839} |
| RD_882705552812_000 | computation | Reference Data From Materials Project: {formula:Na3N,spaceGroup:Pm-3m,id:mp-2639} |
| RD_882713427505_000 | computation | Reference Data From Materials Project: {formula:Mg(BeAs)2,spaceGroup:P-3m1,id:mp-865185} |
| RD_882754424282_000 | computation | Reference Data From Materials Project: {formula:Dy2Al6Si4Pt,spaceGroup:R-3m,id:mp-11630} |
| RD_882755884415_000 | computation | Reference Data From Materials Project: {formula:LaGaO3,spaceGroup:Pm-3m,id:mp-9831} |
| RD_882778322056_000 | computation | Reference Data From Materials Project: {formula:LiSn4Ir,spaceGroup:I4/mcm,id:mp-21894} |
| RD_882811701737_000 | computation | Reference Data From Materials Project: {formula:Eu(ZnSn)2,spaceGroup:P2_1/m,id:mp-644762} |
| RD_882823793575_000 | computation | Reference Data From Materials Project: {formula:Ti2O,spaceGroup:P-3m1,id:mp-1215} |
| RD_882830200864_000 | computation | Reference Data From Materials Project: {formula:Pm2CuSn,spaceGroup:Fm-3m,id:mp-863676} |
| RD_882835349735_000 | computation | Reference Data From Materials Project: {formula:CuO,spaceGroup:Fm-3m,id:mp-14549} |
| RD_882857580955_000 | computation | Reference Data From Materials Project: {formula:K2UCu3S5,spaceGroup:Cmcm,id:mp-557249} |
| RD_882858538705_000 | computation | Reference Data From Materials Project: {formula:V3Os,spaceGroup:Fm-3m,id:mp-866121} |
| RD_882868398427_000 | computation | Reference Data From Materials Project: {formula:NdZn,spaceGroup:Pm-3m,id:mp-1053} |
| RD_882886896387_000 | computation | Reference Data From Materials Project: {formula:SrLi(BS2)3,spaceGroup:Cc,id:mp-558219} |
| RD_882888733371_000 | computation | Reference Data From Materials Project: {formula:Pr15Si10Ni7,spaceGroup:P6_3/m,id:mp-569462} |
| RD_882902677962_000 | computation | Reference Data From Materials Project: {formula:Yb2WO6,spaceGroup:P2/c,id:mp-540857} |
| RD_882908820127_000 | computation | Reference Data From Materials Project: {formula:Zr(Se2Cl3)2,spaceGroup:P4_2/ncm,id:mp-619928} |
| RD_882930250076_000 | computation | Reference Data From Materials Project: {formula:Sn2Ge2O7,spaceGroup:P-1,id:mp-768877} |
| RD_882954063316_000 | computation | Reference Data From Materials Project: {formula:Sr(AlSi)2,spaceGroup:P-3m1,id:mp-6931} |
| RD_882966504232_000 | computation | Reference Data From Materials Project: {formula:Ho6MnBi2,spaceGroup:P-62m,id:mp-23047} |
| RD_882974517098_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_882998362327_000 | computation | Reference Data From Materials Project: {formula:Fe6O5F7,spaceGroup:P1,id:mp-778696} |
| RD_883006997261_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:Cm,id:mp-549389} |
| RD_883016575289_000 | computation | Reference Data From Materials Project: {formula:Nb,spaceGroup:Im-3m,id:mp-75} |
| RD_883027133779_000 | computation | Reference Data From Materials Project: {formula:Ce3CuGeSe7,spaceGroup:P6_3,id:mp-570564} |
| RD_883028432571_000 | computation | Reference Data From Materials Project: {formula:DyGa2,spaceGroup:P6/mmm,id:mp-20064} |
| RD_883037487104_000 | computation | Reference Data From Materials Project: {formula:ZrP,spaceGroup:Fm-3m,id:mp-930} |
| RD_883037745488_000 | computation | Reference Data From Materials Project: {formula:HfBe5,spaceGroup:P6/mmm,id:mp-2025} |
| RD_883039046130_000 | computation | Reference Data From Materials Project: {formula:Fe4OF7,spaceGroup:Pc,id:mp-763020} |
| RD_883067547458_000 | computation | Reference Data From Materials Project: {formula:Ho6(Ga3Co)7,spaceGroup:P4/mbm,id:mp-27603} |
| RD_883095875806_000 | computation | Reference Data From Materials Project: {formula:RbTiS2,spaceGroup:R3m,id:mp-16318} |
| RD_883124722115_000 | computation | Reference Data From Materials Project: {formula:K2P2H2O7,spaceGroup:P-1,id:mp-721217} |
| RD_883139534368_000 | computation | Reference Data From Materials Project: {formula:K2Ni12As7,spaceGroup:P-6,id:mp-541810} |
| RD_883141465008_000 | computation | Reference Data From Materials Project: {formula:Rb2Te,spaceGroup:Pmnb,id:mp-568745} |
| RD_883150840211_000 | computation | Reference Data From Materials Project: {formula:SnPHO4,spaceGroup:P2_1/c,id:mp-690702} |
| RD_883174436729_000 | computation | Reference Data From Materials Project: {formula:Li(FeO2)3,spaceGroup:Cc,id:mp-763849} |
| RD_883186900911_000 | computation | Reference Data From Materials Project: {formula:LiPO3,spaceGroup:P2/c,id:mp-557189} |
| RD_883189059379_000 | computation | Reference Data From Materials Project: {formula:Nd3NCl6,spaceGroup:Pbca,id:mp-570061} |
| RD_883193559031_000 | computation | Reference Data From Materials Project: {formula:Li6V(OF)3,spaceGroup:P1,id:mp-868168} |
| RD_883196188545_000 | computation | Reference Data From Materials Project: {formula:Nb2CS2,spaceGroup:P-3m1,id:mp-5745} |
| RD_883200451723_000 | computation | Reference Data From Materials Project: {formula:MnV,spaceGroup:Pm-3m,id:mp-316} |
| RD_883216946448_000 | computation | Reference Data From Materials Project: {formula:KY(PO3)4,spaceGroup:P2_1,id:mp-18661} |
| RD_883250354773_000 | computation | Se in AFLOW crystal prototype A_hP3_152_a (gammaSe). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_883258222409_000 | computation | Reference Data From Materials Project: {formula:Fe6P4H17O27,spaceGroup:C2/c,id:mp-744374} |
| RD_883271898400_000 | computation | Reference Data From Materials Project: {formula:La2Fe2S5,spaceGroup:Cmc2_1,id:mp-2995} |
| RD_883273280978_000 | computation | Reference Data From Materials Project: {formula:SmAgO2,spaceGroup:P6_3/mmc,id:mp-754110} |
| RD_883284892463_000 | computation | Reference Data From Materials Project: {formula:Ba4SiAs4,spaceGroup:P-43n,id:mp-14001} |
| RD_883301714174_000 | computation | Reference Data From Materials Project: {formula:Sr2ErMoO6,spaceGroup:P2_1/c,id:mp-18744} |
| RD_883318662281_000 | computation | Reference Data From Materials Project: {formula:Ba2CuF6,spaceGroup:I4/mmm,id:mp-554352} |
| RD_883351041232_000 | computation | OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_883367024064_000 | computation | Reference Data From Materials Project: {formula:HoFe5,spaceGroup:P6/mmm,id:mp-2812} |
| RD_883371372156_000 | computation | Reference Data From Materials Project: {formula:LiMn(SiO3)2,spaceGroup:C2/c,id:mp-767360} |
| RD_883376714980_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:Cm,id:mp-850436} |
| RD_883381925536_000 | computation | Reference Data From Materials Project: {formula:NpMn2,spaceGroup:Fd-3m,id:mp-1859} |
| RD_883384393907_000 | computation | Reference Data From Materials Project: {formula:Ga2Fe2S5,spaceGroup:R-3m,id:mp-608823} |
| RD_883396175418_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_883445767698_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764621} |
| RD_883449656148_000 | computation | Reference Data From Materials Project: {formula:V2Cu2O7,spaceGroup:F2dd,id:mp-505508} |
| RD_883477401941_000 | computation | Reference Data From Materials Project: {formula:Cs2BaO2,spaceGroup:Pbcn,id:mp-755217} |
| RD_883487070602_000 | computation | Reference Data From Materials Project: {formula:SmVO3,spaceGroup:Pm-3m,id:mp-25137} |
| RD_883511419710_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P2_1/c,id:mp-766646} |
| RD_883520534085_000 | computation | Reference Data From Materials Project: {formula:KCaNd(PO4)2,spaceGroup:P6_4,id:mp-676934} |
| RD_883543895007_000 | computation | Reference Data From Materials Project: {formula:LiDy2Os,spaceGroup:Fm-3m,id:mp-867776} |
| RD_883548203400_000 | computation | Reference Data From Materials Project: {formula:H5IO6,spaceGroup:P2_1/c,id:mp-625174} |
| RD_883555715115_000 | computation | Reference Data From Materials Project: {formula:RbTlO2,spaceGroup:R-3m,id:mp-8176} |
| RD_883558989370_000 | computation | Reference Data From Materials Project: {formula:Cr4OF11,spaceGroup:C2,id:mp-764127} |
| RD_883567765518_000 | computation | Reference Data From Materials Project: {formula:YIn3,spaceGroup:Pm-3m,id:mp-20131} |
| RD_883582430976_000 | computation | Reference Data From Materials Project: {formula:Ba3(TaS4)2,spaceGroup:P2/m,id:mp-29354} |
| RD_883582481478_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P2_1nb,id:mp-762703} |
| RD_883596613559_000 | computation | Reference Data From Materials Project: {formula:ScCuO2,spaceGroup:R-3m,id:mp-4636} |
| RD_883612996658_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3F8,spaceGroup:I4_1/a,id:mp-775259} |
| RD_883613381115_000 | computation | BZr in AFLOW crystal prototype A12B_cF52_225_h_b (UB12). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_883636151497_000 | computation | Reference Data From Materials Project: {formula:YMgHg2,spaceGroup:Fm-3m,id:mp-866164} |
| RD_883636992412_000 | computation | Reference Data From Materials Project: {formula:K2MnCl6,spaceGroup:Fm-3m,id:mp-27304} |
| RD_883648901620_000 | computation | Reference Data From Materials Project: {formula:TiBi2O5,spaceGroup:Cmcm,id:mp-755121} |
| RD_883650977311_000 | computation | Reference Data From Materials Project: {formula:Na11Ti10O21,spaceGroup:P-1,id:mp-532249} |
| RD_883657996685_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P2_1/c,id:mp-767938} |
| RD_883658090167_000 | computation | Reference Data From Materials Project: {formula:Ti9Fe11O30,spaceGroup:P1,id:mp-762251} |
| RD_883687561431_000 | computation | Reference Data From Materials Project: {formula:ScSe,spaceGroup:Fm-3m,id:mp-1782} |
| RD_883688520838_000 | computation | Reference Data From Materials Project: {formula:Li2Cu3F8,spaceGroup:P4_332,id:mp-759717} |
| RD_883690891026_000 | computation | Reference Data From Materials Project: {formula:Na3Cu2SbO6,spaceGroup:C2/m,id:mp-12860} |
| RD_883698077668_000 | computation | Reference Data From Materials Project: {formula:LiY2Pt,spaceGroup:Fm-3m,id:mp-867121} |
| RD_883749994323_000 | computation | Reference Data From Materials Project: {formula:U5Ge3,spaceGroup:P6_3/mcm,id:mp-622345} |
| RD_883763455084_000 | computation | Reference Data From Materials Project: {formula:Ca10P6O25,spaceGroup:P-6,id:mp-29760} |
| RD_883770423334_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_883773336194_000 | computation | Reference Data From Materials Project: {formula:SiCuH12(OF)6,spaceGroup:R-3,id:mp-721943} |
| RD_883840272123_000 | computation | Reference Data From Materials Project: {formula:OsO4,spaceGroup:C2,id:mp-551905} |
| RD_883860720959_000 | computation | Reference Data From Materials Project: {formula:Na2LiN,spaceGroup:P6/mmm,id:mp-7149} |
| RD_883869764788_000 | computation | Reference Data From Materials Project: {formula:HoIr,spaceGroup:Pm-3m,id:mp-11476} |
| RD_883872965761_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_183418403464_000 and ClusterEnergyAndForces_6atom_Si__TE_183418403464_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_883876161926_000 | computation | Reference Data From Materials Project: {formula:Li3CoPO5,spaceGroup:P2_1nb,id:mp-761671} |
| RD_883876434483_000 | computation | Reference Data From Materials Project: {formula:LiEr2Ru,spaceGroup:Fm-3m,id:mp-862661} |
| RD_883881667913_000 | computation | Reference Data From Materials Project: {formula:PuGa3,spaceGroup:P6_3/mmc,id:mp-21349} |
| RD_883898475325_000 | computation | Reference Data From Materials Project: {formula:YbBPd3,spaceGroup:Pm-3m,id:mp-10135} |
| RD_883911264646_000 | computation | Reference Data From Materials Project: {formula:RhCl2,spaceGroup:P4_2/mnm,id:mp-867259} |
| RD_883914695769_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P2_1,id:mp-769976} |
| RD_883923155425_000 | computation | Reference Data From Materials Project: {formula:Ba2YCl7,spaceGroup:Pnma,id:mp-769009} |
| RD_883941132256_000 | computation | Reference Data From Materials Project: {formula:K4Na2FeH3F12,spaceGroup:P2,id:mp-743629} |
| RD_883944767892_000 | computation | Reference Data From Materials Project: {formula:Sr2InI5,spaceGroup:I4/mcm,id:mp-23504} |
| RD_883944985449_000 | computation | Reference Data From Materials Project: {formula:K(OsO3)2,spaceGroup:R3m,id:mp-675028} |
| RD_883946093254_000 | computation | Reference Data From Materials Project: {formula:Ba2CoC2(O3F)2,spaceGroup:Pcab,id:mp-635331} |
| RD_883953630578_000 | computation | Reference Data From Materials Project: {formula:Lu2Sb2O7,spaceGroup:P3_121,id:mp-772486} |
| RD_883967180348_000 | computation | Reference Data From Materials Project: {formula:GdSi2,spaceGroup:I4_1/amd,id:mp-21192} |
| RD_883975211331_000 | computation | Reference Data From Materials Project: {formula:PH8C2NO4,spaceGroup:P2_1/c,id:mp-557521} |
| RD_883977811443_000 | computation | Reference Data From Materials Project: {formula:Zn3TeAs2Pb3O14,spaceGroup:P321,id:mp-558298} |
| RD_883980677893_000 | computation | Reference Data From Materials Project: {formula:H9OsN7Cl2,spaceGroup:Pnma,id:mp-706624} |
| RD_883992975689_000 | computation | Reference Data From Materials Project: {formula:Li4V5O12,spaceGroup:P2_1/c,id:mp-851075} |
| RD_884016303107_000 | computation | Reference Data From Materials Project: {formula:Fe13(SnO10)2,spaceGroup:P-1,id:mp-863767} |
| RD_884043802566_000 | computation | Reference Data From Materials Project: {formula:TcC4IO4,spaceGroup:P2_1/c,id:mp-662721} |
| RD_884049718574_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_884050360974_000 | computation | Reference Data From Materials Project: {formula:IrBr3,spaceGroup:C2/m,id:mp-27397} |
| RD_884053764000_000 | computation | Reference Data From Materials Project: {formula:ZnWO4,spaceGroup:C2/c,id:mp-561591} |
| RD_884080283640_000 | computation | Reference Data From Materials Project: {formula:Li3Cr3SiO8,spaceGroup:P2/m,id:mp-773368} |
| RD_884083194665_000 | computation | Reference Data From Materials Project: {formula:Y2MgRu,spaceGroup:Fm-3m,id:mp-865433} |
| RD_884097388029_000 | computation | Reference Data From Materials Project: {formula:Na(OsO3)2,spaceGroup:Fd-3m,id:mp-555792} |
| RD_884099534258_000 | computation | Reference Data From Materials Project: {formula:Hf(MnSn)6,spaceGroup:P6/mmm,id:mp-753669} |
| RD_884121709451_000 | computation | Reference Data From Materials Project: {formula:NpP3,spaceGroup:P6_3/mmc,id:mp-864899} |
| RD_884133985995_000 | computation | Reference Data From Materials Project: {formula:AlFe3,spaceGroup:Fm-3m,id:mp-2018} |
| RD_884142763608_000 | computation | Reference Data From Materials Project: {formula:Mn3CrCu2(PO4)6,spaceGroup:R3,id:mp-775289} |
| RD_884149563489_000 | computation | Reference Data From Materials Project: {formula:ZnNi3C,spaceGroup:Pm-3m,id:mp-16290} |
| RD_884157374444_000 | computation | Reference Data From Materials Project: {formula:Sr3In,spaceGroup:Fm-3m,id:mp-31349} |
| RD_884171180033_000 | computation | Reference Data From Materials Project: {formula:Cs3CeF6,spaceGroup:Fm-3m,id:mp-632715} |
| RD_884179165817_000 | computation | Reference Data From Materials Project: {formula:Cs(BBr)6,spaceGroup:R-3,id:mp-569897} |
| RD_884188489000_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_884195277182_000 | computation | Reference Data From Materials Project: {formula:NaTi2O4,spaceGroup:Fd-3m,id:mp-752643} |
| RD_884220076780_000 | computation | Reference Data From Materials Project: {formula:Cr3AgO8,spaceGroup:C2/m,id:mp-560237} |
| RD_884222771681_000 | computation | Reference Data From Materials Project: {formula:ScP,spaceGroup:Fm-3m,id:mp-2807} |
| RD_884234218414_000 | computation | Reference Data From Materials Project: {formula:LiH6ClO7,spaceGroup:P6_3mc,id:mp-23797} |
| RD_884234657670_000 | computation | Reference Data From Materials Project: {formula:NbO,spaceGroup:Fm-3m,id:mp-2692} |
| RD_884247364915_000 | computation | Reference Data From Materials Project: {formula:NbI3O,spaceGroup:C2,id:mp-546285} |
| RD_884263614545_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_884270906648_000 | computation | Reference Data From Materials Project: {formula:LiFeOF2,spaceGroup:P6_3/mmc,id:mp-853231} |
| RD_884278330330_000 | computation | Reference Data From Materials Project: {formula:K4P3,spaceGroup:Cmcm,id:mp-28424} |
| RD_884284850155_000 | computation | Reference Data From Materials Project: {formula:PrCuSO,spaceGroup:P4/nmm,id:mp-6166} |
| RD_884301884423_000 | computation | Reference Data From Materials Project: {formula:K2PbO2,spaceGroup:P-1,id:mp-556517} |
| RD_884325083881_000 | computation | Reference Data From Materials Project: {formula:K3V3O8,spaceGroup:P-3m1,id:mp-18761} |
| RD_884337112311_000 | computation | Reference Data From Materials Project: {formula:Li2VCrP2(HO5)2,spaceGroup:P-1,id:mp-763879} |
| RD_884347559624_000 | computation | Reference Data From Materials Project: {formula:SbTe7SXeCl(OF4)9,spaceGroup:P-1,id:mp-581488} |
| RD_884363056736_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P-3m1,id:mp-567359} |
| RD_884367330469_000 | computation | Reference Data From Materials Project: {formula:SnS,spaceGroup:Fm-3m,id:mp-1876} |
| RD_884367969306_000 | computation | Reference Data From Materials Project: {formula:NaMo2P3O13,spaceGroup:P-1,id:mp-566386} |
| RD_884371699868_000 | computation | Reference Data From Materials Project: {formula:KTmO2,spaceGroup:R-3m,id:mp-753774} |
| RD_884398590368_000 | computation | Reference Data From Materials Project: {formula:Mn3CuN,spaceGroup:Pm-3m,id:mp-510380} |
| RD_884400568606_000 | computation | Reference Data From Materials Project: {formula:LiVPO5,spaceGroup:P2_1,id:mp-763521} |
| RD_884404601417_000 | computation | Reference Data From Materials Project: {formula:V6O5F19,spaceGroup:P1,id:mp-763918} |
| RD_884415717589_000 | computation | Reference Data From Materials Project: {formula:Li5Cr17(SiO16)2,spaceGroup:Cm,id:mp-768009} |
| RD_884418638065_000 | computation | Reference Data From Materials Project: {formula:Y2Au5F21,spaceGroup:P2/c,id:mp-30309} |
| RD_884430302926_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I-4,id:mp-667448} |
| RD_884491468419_000 | computation | Reference Data From Materials Project: {formula:Yb2Sn2O7,spaceGroup:Fd-3m,id:mp-20342} |
| RD_884500929297_000 | computation | Reference Data From Materials Project: {formula:YCrB4,spaceGroup:Pmcb,id:mp-20450} |
| RD_884501080860_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:Pbca,id:mp-683883} |
| RD_884508194269_000 | computation | Reference Data From Materials Project: {formula:Nd3Sn13Rh4,spaceGroup:Pm-3n,id:mp-680552} |
| RD_884508390606_000 | computation | Reference Data From Materials Project: {formula:LaBO3,spaceGroup:Pmnb,id:mp-8216} |
| RD_884517380676_000 | computation | Reference Data From Materials Project: {formula:Ag3SI,spaceGroup:P2_1,id:mp-675879} |
| RD_884518774546_000 | computation | Reference Data From Materials Project: {formula:Na2BSbSO7,spaceGroup:P2_1/m,id:mp-771026} |
| RD_884522130950_000 | computation | Reference Data From Materials Project: {formula:SbO2,spaceGroup:Fd-3m,id:mp-13866} |
| RD_884534578312_000 | computation | Reference Data From Materials Project: {formula:CaPt5,spaceGroup:P6/mmm,id:mp-30481} |
| RD_884546286526_000 | computation | Reference Data From Materials Project: {formula:YTa3O9,spaceGroup:P2_1/m,id:mp-752515} |
| RD_884561676868_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_884594861815_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P6_422,id:mp-863860} |
| RD_884596778978_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Cc,id:mp-758176} |
| RD_884620635369_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I-42m,id:mp-560131} |
| RD_884631799960_000 | computation | Reference Data From Materials Project: {formula:Mg7As6(HO6)4,spaceGroup:P-1,id:mp-543056} |
| RD_884665216876_000 | computation | Reference Data From Materials Project: {formula:NdCrSe3,spaceGroup:Pnma,id:mp-864797} |
| RD_884686095207_000 | computation | Reference Data From Materials Project: {formula:P2S3,spaceGroup:P2_1/c,id:mp-29014} |
| RD_884691378909_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:C2,id:mp-550798} |
| RD_884701810282_000 | computation | Reference Data From Materials Project: {formula:ZrGePt,spaceGroup:F-43m,id:mp-961681} |
| RD_884716340643_000 | computation | Reference Data From Materials Project: {formula:TbMn5Ge3,spaceGroup:Pmcn,id:mp-623463} |
| RD_884776603929_000 | computation | Reference Data From Materials Project: {formula:RbAuI3,spaceGroup:C2/m,id:mp-568666} |
| RD_884782804387_000 | computation | Reference Data From Materials Project: {formula:CaSO4,spaceGroup:P6_222,id:mp-3082} |
| RD_884787075761_000 | computation | Reference Data From Materials Project: {formula:Ba2Mn3(AsO)2,spaceGroup:I4/mmm,id:mp-18963} |
| RD_884806977654_000 | computation | Reference Data From Materials Project: {formula:LiBeH3,spaceGroup:P-1,id:mp-24818} |
| RD_884820621884_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:Pc,id:mp-849672} |
| RD_884855623607_000 | computation | Reference Data From Materials Project: {formula:NdRh3C,spaceGroup:Pm-3m,id:mp-16287} |
| RD_884858261492_000 | computation | Reference Data From Materials Project: {formula:NbAlRu2,spaceGroup:Fm-3m,id:mp-11537} |
| RD_884866483578_000 | computation | Reference Data From Materials Project: {formula:Na2TiZn2GeO7,spaceGroup:Pcab,id:mp-14065} |
| RD_884904324095_000 | computation | Reference Data From Materials Project: {formula:Ti3MnO8,spaceGroup:P6_3mc,id:mp-782664} |
| RD_884912815024_000 | computation | Reference Data From Materials Project: {formula:ZnCuAu2,spaceGroup:Fm-3m,id:mp-864623} |
| RD_884920977371_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(Si2O5)3,spaceGroup:P6/mcc,id:mp-779273} |
| RD_884923159942_000 | computation | Reference Data From Materials Project: {formula:LiTiMnO4,spaceGroup:Ibmm,id:mp-853187} |
| RD_884927342094_000 | computation | Reference Data From Materials Project: {formula:Ru(OF3)2,spaceGroup:Ia3,id:mp-505242} |
| RD_884941568509_000 | computation | Reference Data From Materials Project: {formula:Hg3SO6,spaceGroup:P3_121,id:mp-560316} |
| RD_884949008250_000 | computation | Reference Data From Materials Project: {formula:PrMnGeO5,spaceGroup:P-1,id:mp-619064} |
| RD_884951594100_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2(Si2O5)3,spaceGroup:Cmce,id:mp-773998} |
| RD_884963759974_000 | computation | AlPt in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_884973980636_000 | computation | Reference Data From Materials Project: {formula:Pu5Ru3,spaceGroup:I4/mcm,id:mp-1992} |
| RD_885017131682_000 | computation | Reference Data From Materials Project: {formula:Nb5Ga3,spaceGroup:I4/mcm,id:mp-30704} |
| RD_885032456931_000 | computation | ClNa 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_885046740212_000 | computation | Reference Data From Materials Project: {formula:Er,spaceGroup:Fm-3m,id:mp-10752} |
| RD_885052480783_000 | computation | Reference Data From Materials Project: {formula:Ba3PrRu2O9,spaceGroup:P6_3/mmc,id:mp-16821} |
| RD_885071873729_000 | computation | Reference Data From Materials Project: {formula:Eu2SnHg,spaceGroup:Fm-3m,id:mp-867477} |
| RD_885073902148_000 | computation | Reference Data From Materials Project: {formula:CsTeSe3,spaceGroup:P2_1/c,id:mp-9462} |
| RD_885095947628_000 | computation | Reference Data From Materials Project: {formula:U2C3,spaceGroup:I-43d,id:mp-2625} |
| RD_885126698301_000 | computation | Reference Data From Materials Project: {formula:AlN,spaceGroup:P6_3mc,id:mp-661} |
| RD_885137907780_000 | computation | Reference Data From Materials Project: {formula:EuLi2GeS4,spaceGroup:I-42m,id:mp-629443} |
| RD_885139130518_000 | computation | Reference Data From Materials Project: {formula:Sr4Ta2O9,spaceGroup:P-1,id:mp-769271} |
| RD_885154400378_000 | computation | Reference Data From Materials Project: {formula:Dy(MnGe)2,spaceGroup:I4/mmm,id:mp-21000} |
| RD_885222756439_000 | computation | Reference Data From Materials Project: {formula:Tl6TeO6,spaceGroup:R-3,id:mp-8387} |
| RD_885241884547_000 | computation | Reference Data From Materials Project: {formula:TiGaNi2,spaceGroup:Fm-3m,id:mp-30657} |
| RD_885251422101_000 | computation | Reference Data From Materials Project: {formula:VCu3(PO4)4,spaceGroup:Pm,id:mp-775064} |
| RD_885260630219_000 | computation | Reference Data From Materials Project: {formula:FeS2,spaceGroup:Pa3,id:mp-226} |
| RD_885277164504_000 | computation | Reference Data From Materials Project: {formula:Fe4O7F,spaceGroup:Ccmm,id:mp-850933} |
| RD_885278087221_000 | computation | NiTi in AFLOW crystal prototype AB2_cF96_227_e_cf (NiTi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_885278506042_000 | computation | Reference Data From Materials Project: {formula:Ti3V5O16,spaceGroup:Cm,id:mp-776923} |
| RD_885342686956_000 | computation | Reference Data From Materials Project: {formula:Mg17Al12,spaceGroup:I-43m,id:mp-2151} |
| RD_885345250447_000 | computation | Reference Data From Materials Project: {formula:Mg3In,spaceGroup:R-3m,id:mp-672314} |
| RD_885346788129_000 | computation | Reference Data From Materials Project: {formula:Li3SbO4,spaceGroup:P2/c,id:mp-5769} |
| RD_885372917660_000 | computation | Reference Data From Materials Project: {formula:NbCoSb,spaceGroup:F-43m,id:mp-31460} |
| RD_885374676860_000 | computation | Reference Data From Materials Project: {formula:LiGaO2,spaceGroup:R-3m,id:mp-8002} |
| RD_885384390416_000 | computation | CdS 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_885386190730_000 | computation | Reference Data From Materials Project: {formula:InF3,spaceGroup:R-3c,id:mp-6949} |
| RD_885389638144_000 | computation | Reference Data From Materials Project: {formula:SrFeO3,spaceGroup:Pm-3m,id:mp-510624} |
| RD_885391956400_000 | computation | Reference Data From Materials Project: {formula:YbCu2,spaceGroup:Imma,id:mp-567538} |
| RD_885407519535_000 | computation | Reference Data From Materials Project: {formula:BaAl2O4,spaceGroup:P6_3,id:mp-4202} |
| RD_885410695661_000 | computation | Reference Data From Materials Project: {formula:Ni3B7IO13,spaceGroup:F-43c,id:mp-540838} |
| RD_885421718767_000 | computation | Reference Data From Materials Project: {formula:BaH2Cl2O7,spaceGroup:C2/c,id:mp-24421} |
| RD_885441226913_000 | computation | Reference Data From Materials Project: {formula:Cr4OF11,spaceGroup:P1,id:mp-763985} |
| RD_885445926450_000 | computation | Reference Data From Materials Project: {formula:AcCuO3,spaceGroup:Pm-3m,id:mp-864606} |
| RD_885467804307_000 | computation | Reference Data From Materials Project: {formula:Ba(AuF6)2,spaceGroup:Pm-3m,id:mp-558168} |
| RD_885476624666_000 | computation | Reference Data From Materials Project: {formula:Bi8Se7,spaceGroup:P-3m1,id:mp-680214} |
| RD_885494644114_000 | computation | Reference Data From Materials Project: {formula:U(RhO3)2,spaceGroup:P4_2/mnm,id:mp-13836} |
| RD_885501304858_000 | computation | Reference Data From Materials Project: {formula:BaPd2,spaceGroup:Fd-3m,id:mp-1687} |
| RD_885506062373_000 | computation | Reference Data From Materials Project: {formula:Li2CoOF3,spaceGroup:C2,id:mp-853158} |
| RD_885553819213_000 | computation | Reference Data From Materials Project: {formula:CrCdO4,spaceGroup:Ccmm,id:mp-18781} |
| RD_885566875953_000 | computation | Reference Data From Materials Project: {formula:Li10Fe9CoO20,spaceGroup:P2/m,id:mp-770651} |
| RD_885569154685_000 | computation | Reference Data From Materials Project: {formula:AcBr3,spaceGroup:P6_3/m,id:mp-27972} |
| RD_885581484079_000 | computation | Reference Data From Materials Project: {formula:Cd(SbO3)2,spaceGroup:P-31m,id:mp-8922} |
| RD_885597602894_000 | computation | Reference Data From Materials Project: {formula:Eu2SiO5,spaceGroup:Pnam,id:mp-867713} |
| RD_885601512015_000 | computation | Reference Data From Materials Project: {formula:Nb2Zn4O9,spaceGroup:P-3c1,id:mp-17808} |
| RD_885601996946_000 | computation | Reference Data From Materials Project: {formula:YCu(MoO4)2,spaceGroup:Pcab,id:mp-579761} |
| RD_885615117772_000 | computation | Reference Data From Materials Project: {formula:AsS6N5F6,spaceGroup:C2/c,id:mp-558583} |
| RD_885621151593_000 | computation | Reference Data From Materials Project: {formula:Ba3ErMn2O9,spaceGroup:P6_3/mmc,id:mp-566430} |
| RD_885631999200_000 | computation | Reference Data From Materials Project: {formula:Li6FeNiP2(CO7)2,spaceGroup:Pm,id:mp-767289} |
| RD_885633746380_000 | computation | Reference Data From Materials Project: {formula:Li5BO4,spaceGroup:Pmmn,id:mp-755346} |
| RD_885659700348_000 | computation | Reference Data From Materials Project: {formula:Eu(GdS2)2,spaceGroup:I-42d,id:mp-675143} |
| RD_885663015236_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_885678913308_000 | computation | Reference Data From Materials Project: {formula:YMgAu2,spaceGroup:Fm-3m,id:mp-866171} |
| RD_885688668556_000 | computation | Reference Data From Materials Project: {formula:SrCu2O3,spaceGroup:Pmmn,id:mp-753181} |
| RD_885692601917_000 | computation | InP in AFLOW crystal prototype AB3_hR8_166_c_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_885693111772_000 | computation | Reference Data From Materials Project: {formula:K2V(PO4)2,spaceGroup:P4bm,id:mp-18935} |
| RD_885694119781_000 | computation | Reference Data From Materials Project: {formula:CrCo3O8,spaceGroup:R-3m,id:mp-765865} |
| RD_885716622615_000 | computation | Reference Data From Materials Project: {formula:In2(PS3)3,spaceGroup:P2_1/c,id:mp-27753} |
| RD_885720605937_000 | computation | Reference Data From Materials Project: {formula:La2Si2O7,spaceGroup:P4_1,id:mp-5974} |
| RD_885726306652_000 | computation | Reference Data From Materials Project: {formula:Li2Hg(PO3)4,spaceGroup:P2_1/c,id:mp-559070} |
| RD_885733943786_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I4_122,id:mp-560954} |
| RD_885746558550_000 | computation | Reference Data From Materials Project: {formula:Fe5O7F3,spaceGroup:C2,id:mp-774308} |
| RD_885754261637_000 | computation | Reference Data From Materials Project: {formula:LiV4O5F7,spaceGroup:P1,id:mp-777081} |
| RD_885768488576_000 | computation | Reference Data From Materials Project: {formula:DyScO3,spaceGroup:Pbnm,id:mp-31120} |
| RD_885779872290_000 | computation | Reference Data From Materials Project: {formula:Na2NiO2,spaceGroup:Immm,id:mp-765734} |
| RD_885782913284_000 | computation | Reference Data From Materials Project: {formula:InAsF6,spaceGroup:R-3,id:mp-22604} |
| RD_885795052390_000 | computation | Reference Data From Materials Project: {formula:Li3ErCl6,spaceGroup:P321,id:mp-676361} |
| RD_885821943535_000 | computation | Reference Data From Materials Project: {formula:Ni3GeC,spaceGroup:Pm-3m,id:mp-8370} |
| RD_885832616684_000 | computation | Reference Data From Materials Project: {formula:Li2Co2(SO4)3,spaceGroup:Pbca,id:mp-767434} |
| RD_885858513480_000 | computation | Reference Data From Materials Project: {formula:PH9C3Br3N,spaceGroup:P2_1/c,id:mp-24283} |
| RD_885869061590_000 | computation | Reference Data From Materials Project: {formula:LuTe,spaceGroup:Fm-3m,id:mp-1254} |
| RD_885876420588_000 | computation | Reference Data From Materials Project: {formula:TeI,spaceGroup:P-1,id:mp-23273} |
| RD_885879416668_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Tl, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-972373) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_885881187473_000 | computation | Reference Data From Materials Project: {formula:YbBaCdSb2,spaceGroup:Cmc2_1,id:mp-865143} |
| RD_885902499278_000 | computation | Reference Data From Materials Project: {formula:FeGeRu2,spaceGroup:Fm-3m,id:mp-865191} |
| RD_885904052718_000 | computation | Reference Data From Materials Project: {formula:Ag3(AsO4)2,spaceGroup:R3,id:mp-35320} |
| RD_885909832305_000 | computation | Reference Data From Materials Project: {formula:K3NaFeCl6,spaceGroup:R-3c,id:mp-23125} |
| RD_885920551106_000 | computation | Reference Data From Materials Project: {formula:V4O5F7,spaceGroup:P1,id:mp-779978} |
| RD_885936805051_000 | computation | Reference Data From Materials Project: {formula:SrSi,spaceGroup:Pmcn,id:mp-13053} |
| RD_885942717742_000 | computation | Reference Data From Materials Project: {formula:LiCoS2,spaceGroup:P-3m1,id:mp-753946} |
| RD_885971307167_000 | computation | Reference Data From Materials Project: {formula:Pm2AgSn,spaceGroup:Fm-3m,id:mp-862990} |
| RD_885974957236_000 | computation | Reference Data From Materials Project: {formula:La2Nb2N2O5,spaceGroup:P1,id:mp-849661} |
| RD_886012698472_000 | computation | Reference Data From Materials Project: {formula:Dy2In16Pt7,spaceGroup:Cmmm,id:mp-510050} |
| RD_886016350416_000 | computation | Reference Data From Materials Project: {formula:Mn4CrO8,spaceGroup:C2/m,id:mp-773294} |
| RD_886025680177_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)4,spaceGroup:Pbcn,id:mp-32007} |
| RD_886043243463_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(PO4)3,spaceGroup:C2,id:mp-774040} |
| RD_886043252520_000 | computation | Reference Data From Materials Project: {formula:CsTi6O12,spaceGroup:I4/m,id:mp-867568} |
| RD_886051751036_000 | computation | Reference Data From Materials Project: {formula:Li2SnP2O7,spaceGroup:C2/c,id:mp-863377} |
| RD_886054143036_000 | computation | Reference Data From Materials Project: {formula:Si3Ru4,spaceGroup:Pmnb,id:mp-510412} |
| RD_886070134194_000 | computation | Reference Data From Materials Project: {formula:LiCrPO5,spaceGroup:Pnma,id:mp-31636} |
| RD_886076108140_000 | computation | Reference Data From Materials Project: {formula:Fe3(OF2)2,spaceGroup:P1,id:mp-779930} |
| RD_886085449812_000 | computation | Reference Data From Materials Project: {formula:P,spaceGroup:P-1,id:mp-118} |
| RD_886089098460_000 | computation | Reference Data From Materials Project: {formula:Sm3NbO7,spaceGroup:P-1,id:mp-755512} |
| RD_886096138876_000 | computation | Reference Data From Materials Project: {formula:AlN,spaceGroup:Fm-3m,id:mp-1330} |
| RD_886102563464_000 | computation | Reference Data From Materials Project: {formula:Ca9Cd4Bi9,spaceGroup:Pmcb,id:mp-30446} |
| RD_886110913886_000 | computation | Reference Data From Materials Project: {formula:K2PdF6,spaceGroup:P-3m1,id:mp-7979} |
| RD_886111006890_000 | computation | Reference Data From Materials Project: {formula:Ba(Mo3S4)2,spaceGroup:R-3,id:mp-3835} |
| RD_886114538498_000 | computation | Reference Data From Materials Project: {formula:LiNiP2O7,spaceGroup:P2_1/c,id:mp-705295} |
| RD_886124831667_000 | computation | Reference Data From Materials Project: {formula:Li3CoOF3,spaceGroup:C2,id:mp-764000} |
| RD_886135674832_000 | computation | Reference Data From Materials Project: {formula:Sc2Si2O7,spaceGroup:C2/m,id:mp-5594} |
| RD_886192409195_000 | computation | Reference Data From Materials Project: {formula:Eu(CuSb)2,spaceGroup:P4/nmm,id:mp-505769} |
| RD_886198001061_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763168} |
| RD_886239850695_000 | computation | Reference Data From Materials Project: {formula:TbS2,spaceGroup:Fd-3m,id:mp-10629} |
| RD_886245895700_000 | computation | Reference Data From Materials Project: {formula:Cs2Pd(IBr2)2,spaceGroup:I4/mmm,id:mp-543024} |
| RD_886248570133_000 | computation | Reference Data From Materials Project: {formula:K3WF6,spaceGroup:Fm-3m,id:mp-555403} |
| RD_886270464387_000 | computation | Reference Data From Materials Project: {formula:Sm2AsSe,spaceGroup:I4_1/amd,id:mp-38593} |
| RD_886299715433_000 | computation | Reference Data From Materials Project: {formula:Cs4Re6C4S9N4,spaceGroup:P-1,id:mp-683929} |
| RD_886302225011_000 | computation | Reference Data From Materials Project: {formula:YbAg,spaceGroup:Pm-3m,id:mp-2266} |
| RD_886304214808_000 | computation | Reference Data From Materials Project: {formula:Ba3LaIn(WO6)2,spaceGroup:R3m,id:mp-705477} |
| RD_886310029734_000 | computation | Ca in AFLOW crystal prototype A_tI8_140_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_886315820918_000 | computation | Reference Data From Materials Project: {formula:PmZn2Ag,spaceGroup:Fm-3m,id:mp-862973} |
| RD_886317570351_000 | computation | Reference Data From Materials Project: {formula:YbMoClO4,spaceGroup:C2/m,id:mp-647629} |
| RD_886318539197_000 | computation | Reference Data From Materials Project: {formula:TmIr,spaceGroup:Pm-3m,id:mp-11483} |
| RD_886327828978_000 | computation | Reference Data From Materials Project: {formula:Nd3Fe29,spaceGroup:C2/m,id:mp-13494} |
| RD_886333888764_000 | computation | Reference Data From Materials Project: {formula:KY3F10,spaceGroup:Fm-3m,id:mp-2943} |
| RD_886356069253_000 | computation | Reference Data From Materials Project: {formula:V3(OF3)2,spaceGroup:P-1,id:mp-764432} |
| RD_886370299858_000 | computation | Reference Data From Materials Project: {formula:Zr10C9,spaceGroup:C2/c,id:mp-684623} |
| RD_886390480917_000 | computation | Reference Data From Materials Project: {formula:Cs,spaceGroup:P6_3/mmc,id:mp-11832} |
| RD_886401405393_000 | computation | Reference Data From Materials Project: {formula:PH10N2O4F,spaceGroup:P2_1/c,id:mp-24363} |
| RD_886401690579_000 | computation | Reference Data From Materials Project: {formula:Cu10Sn3,spaceGroup:P6_3/m,id:mp-30597} |
| RD_886438186831_000 | computation | Reference Data From Materials Project: {formula:Na4Mn2O5,spaceGroup:Fddd,id:mp-18869} |
| RD_886445249696_000 | computation | Reference Data From Materials Project: {formula:Ba3NaBiO6,spaceGroup:C2/c,id:mp-643105} |
| RD_886451917797_000 | computation | Reference Data From Materials Project: {formula:La4Ru6O19,spaceGroup:I23,id:mp-541611} |
| RD_886473779245_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3WO8,spaceGroup:P2_12_12_1,id:mp-763966} |
| RD_886475465682_000 | computation | Reference Data From Materials Project: {formula:TaFeRu2,spaceGroup:Fm-3m,id:mp-867216} |
| RD_886493364259_000 | computation | Reference Data From Materials Project: {formula:HfMgIr2,spaceGroup:Fm-3m,id:mp-865020} |
| RD_886494577275_000 | computation | Reference Data From Materials Project: {formula:CaIn2,spaceGroup:P6_3/mmc,id:mp-581665} |
| RD_886523382733_000 | computation | Reference Data From Materials Project: {formula:CrP3H18C6(SO)6,spaceGroup:C2/c,id:mp-743545} |
| RD_886524379145_000 | computation | Reference Data From Materials Project: {formula:Tm(CoGe)2,spaceGroup:I4/mmm,id:mp-5983} |
| RD_886531817798_000 | computation | Reference Data From Materials Project: {formula:TiMnH12(OF)6,spaceGroup:R-3,id:mp-541671} |
| RD_886572673643_000 | computation | Reference Data From Materials Project: {formula:Ti2N2O,spaceGroup:C2/m,id:mp-776387} |
| RD_886572893536_000 | computation | SZn in AFLOW crystal prototype A2B_cP12_205_c_a (Pyrite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_886582427283_000 | computation | Ge 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_886586720952_000 | computation | Reference Data From Materials Project: {formula:Mg3TcH7,spaceGroup:P6_3/mmc,id:mp-864942} |
| RD_886596321006_000 | computation | Reference Data From Materials Project: {formula:ThN,spaceGroup:Fm-3m,id:mp-834} |
| RD_886621696641_000 | computation | Reference Data From Materials Project: {formula:LiHo2Pt,spaceGroup:Fm-3m,id:mp-867267} |
| RD_886639311413_000 | computation | Reference Data From Materials Project: {formula:KLi3Si12(SnO15)2,spaceGroup:P6/mcc,id:mp-6844} |
| RD_886641347752_000 | computation | Reference Data From Materials Project: {formula:Li2TiMn3O8,spaceGroup:P-1,id:mp-762614} |
| RD_886643092002_000 | computation | Reference Data From Materials Project: {formula:LiP4WO12,spaceGroup:C2/c,id:mp-763463} |
| RD_886671477936_000 | computation | Reference Data From Materials Project: {formula:NaGa3P2(HO3)4,spaceGroup:P2_1/c,id:mp-759759} |
| RD_886685050191_000 | computation | Reference Data From Materials Project: {formula:Li3Bi2(PO4)3,spaceGroup:C2/c,id:mp-684042} |
| RD_886701406797_000 | computation | Reference Data From Materials Project: {formula:LaTlO3,spaceGroup:P6_3mc,id:mp-29257} |
| RD_886737516524_000 | computation | Reference Data From Materials Project: {formula:Cr4FeCuS8,spaceGroup:F-43m,id:mp-6685} |
| RD_886741543731_000 | computation | Reference Data From Materials Project: {formula:Li2FeSiO4,spaceGroup:P2_1,id:mp-763264} |
| RD_886757589712_000 | computation | Reference Data From Materials Project: {formula:Tl2Fe3Se4,spaceGroup:P2/c,id:mp-675391} |
| RD_886772288732_000 | computation | Reference Data From Materials Project: {formula:NbAu2,spaceGroup:P6/mmm,id:mp-1606} |
| RD_886777145347_000 | computation | Reference Data From Materials Project: {formula:Na2SrFe,spaceGroup:Fm-3m,id:mp-631880} |
| RD_886785000330_000 | computation | Reference Data From Materials Project: {formula:K6Nb4S25,spaceGroup:P2_1/c,id:mp-560348} |
| RD_886790336351_000 | computation | Reference Data From Materials Project: {formula:Li11Mn6O16,spaceGroup:P1,id:mp-780145} |
| RD_886799408692_000 | computation | Reference Data From Materials Project: {formula:CaYHg2,spaceGroup:Fm-3m,id:mp-866223} |
| RD_886801610208_000 | computation | Reference Data From Materials Project: {formula:Ba(AgS)2,spaceGroup:P-3m1,id:mp-8579} |
| RD_886823364176_000 | computation | Reference Data From Materials Project: {formula:ScGeAu,spaceGroup:P6_3mc,id:mp-9350} |
| RD_886828523130_000 | computation | Reference Data From Materials Project: {formula:In2Br3,spaceGroup:P2_12_12_1,id:mp-685014} |
| RD_886840383100_000 | computation | Reference Data From Materials Project: {formula:Fe2Te2Ru2(CO)11,spaceGroup:Pccn,id:mp-651724} |
| RD_886843498020_000 | computation | Reference Data From Materials Project: {formula:Cu4PtO5,spaceGroup:P2/m,id:mp-753552} |
| RD_886865894120_000 | computation | Reference Data From Materials Project: {formula:Zn3Mo2O9,spaceGroup:P2_1/m,id:mp-32095} |
| RD_886875404597_000 | computation | Reference Data From Materials Project: {formula:Ba3FeN3,spaceGroup:P6_3/m,id:mp-8306} |
| RD_886895383312_000 | computation | Reference Data From Materials Project: {formula:EuAu5,spaceGroup:P6/mmm,id:mp-510098} |
| RD_886907314828_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_348293683653_000 and ClusterEnergyAndForces_4atom_Si__TE_348293683653_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_886912150150_000 | computation | Reference Data From Materials Project: {formula:Sn3Pd,spaceGroup:Cmce,id:mp-1371} |
| RD_886917717537_000 | computation | Reference Data From Materials Project: {formula:Tl3AgTe2,spaceGroup:P2_1/c,id:mp-650442} |
| RD_886941074733_000 | computation | Reference Data From Materials Project: {formula:ZnPH4NO4,spaceGroup:P6_3,id:mp-759413} |
| RD_886948163228_000 | computation | Reference Data From Materials Project: {formula:Li3Co2Cu3O10,spaceGroup:P-1,id:mp-764235} |
| RD_886954121458_000 | computation | Reference Data From Materials Project: {formula:Ca(GaSe2)2,spaceGroup:Fddd,id:mp-13873} |
| RD_886981478770_000 | computation | Reference Data From Materials Project: {formula:NaMnO4,spaceGroup:Cmcm,id:mp-764145} |
| RD_886984604036_000 | computation | Reference Data From Materials Project: {formula:Ag(W3Br7)2,spaceGroup:Pn3,id:mp-29717} |
| RD_886994775820_000 | computation | Reference Data From Materials Project: {formula:Ho6Mn23,spaceGroup:Fm-3m,id:mp-669648} |
| RD_886997199835_000 | computation | Reference Data From Materials Project: {formula:Na6Ni2P(CO4)4,spaceGroup:Fd3,id:mp-780894} |
| RD_887002752238_000 | computation | Reference Data From Materials Project: {formula:ThSb,spaceGroup:Pm-3m,id:mp-10637} |
| RD_887014518650_000 | computation | Reference Data From Materials Project: {formula:Li2MnPCO7,spaceGroup:P-1,id:mp-769717} |
| RD_887015299639_000 | computation | Reference Data From Materials Project: {formula:Rb14Si6Ge4O17,spaceGroup:P2_1/c,id:mp-680314} |
| RD_887021367978_000 | computation | Reference Data From Materials Project: {formula:ZnH4SeO6,spaceGroup:Pbca,id:mp-605344} |
| RD_887025996972_000 | computation | Reference Data From Materials Project: {formula:ZnO,spaceGroup:P6_3mc,id:mp-2133} |
| RD_887028213091_000 | computation | Reference Data From Materials Project: {formula:MoF3,spaceGroup:Pm-3m,id:mp-554201} |
| RD_887031389122_000 | computation | Reference Data From Materials Project: {formula:PmLi2Al,spaceGroup:Fm-3m,id:mp-862929} |
| RD_887033586595_000 | computation | Reference Data From Materials Project: {formula:K2UF6,spaceGroup:P-62m,id:mp-4731} |
| RD_887059194694_000 | computation | Reference Data From Materials Project: {formula:TbCd3,spaceGroup:P6_3/mmc,id:mp-30498} |
| RD_887067584685_000 | computation | Reference Data From Materials Project: {formula:CsSiTe3,spaceGroup:Cc,id:mp-570957} |
| RD_887088516460_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_887094893051_000 | computation | Reference Data From Materials Project: {formula:Li2ErTl,spaceGroup:Fm-3m,id:mp-865573} |
| RD_887100452117_000 | computation | Reference Data From Materials Project: {formula:CaMgB2O5,spaceGroup:P2_1/c,id:mp-6585} |
| RD_887112898742_000 | computation | Reference Data From Materials Project: {formula:Ba2HfS4,spaceGroup:I4/mmm,id:mp-9321} |
| RD_887116296066_000 | computation | Reference Data From Materials Project: {formula:GePb5O7,spaceGroup:Pbca,id:mp-583345} |
| RD_887121270498_000 | computation | Reference Data From Materials Project: {formula:TiS3,spaceGroup:P2_1/m,id:mp-9920} |
| RD_887121700784_000 | computation | Reference Data From Materials Project: {formula:Mn3(OF3)2,spaceGroup:P2_1/c,id:mp-767627} |
| RD_887124554460_000 | computation | Reference Data From Materials Project: {formula:NbFeTe2,spaceGroup:Pcnm,id:mp-616481} |
| RD_887152751458_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(PO4)2,spaceGroup:C2/c,id:mp-31663} |
| RD_887156890026_000 | computation | Reference Data From Materials Project: {formula:Ba3Ho(BO3)3,spaceGroup:P6_3cm,id:mp-14384} |
| RD_887164263689_000 | computation | Reference Data From Materials Project: {formula:Ag2S,spaceGroup:Pc,id:mp-38511} |
| RD_887183676569_000 | computation | Reference Data From Materials Project: {formula:Rb2O,spaceGroup:P3,id:mp-776922} |
| RD_887190521241_000 | computation | Reference Data From Materials Project: {formula:HoMgIn,spaceGroup:P-62m,id:mp-20538} |
| RD_887200786198_000 | computation | Reference Data From Materials Project: {formula:GaH18C3(N3F2)3,spaceGroup:Pa3,id:mp-23984} |
| RD_887210782867_000 | computation | Reference Data From Materials Project: {formula:GeOs2C8(ClO2)4,spaceGroup:Pc,id:mp-648843} |
| RD_887214963927_000 | computation | Reference Data From Materials Project: {formula:Cu6PS5Br,spaceGroup:Cc,id:mp-554627} |
| RD_887220126808_000 | computation | Reference Data From Materials Project: {formula:HgSb3XeF17,spaceGroup:P2_1/c,id:mp-559509} |
| RD_887220318661_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763035} |
| RD_887229598446_000 | computation | Reference Data From Materials Project: {formula:Rb2Fe2O3,spaceGroup:Pnma,id:mp-769878} |
| RD_887231402268_000 | computation | Reference Data From Materials Project: {formula:Ni15O16,spaceGroup:Im-3m,id:mp-705519} |
| RD_887272467832_000 | computation | Reference Data From Materials Project: {formula:CoHCO3,spaceGroup:P-1,id:mp-744017} |
| RD_887277836144_000 | computation | Reference Data From Materials Project: {formula:Li2Ni2SnO6,spaceGroup:Cmce,id:mp-775605} |
| RD_887297984918_000 | computation | Reference Data From Materials Project: {formula:U2Al3C4,spaceGroup:P6_3/mmc,id:mp-8894} |
| RD_887323134745_000 | computation | Reference Data From Materials Project: {formula:Sr2V3O9,spaceGroup:P2_1/c,id:mp-868011} |
| RD_887325516968_000 | computation | Reference Data From Materials Project: {formula:LiZnBO3,spaceGroup:P1,id:mp-758855} |
| RD_887339007663_000 | computation | Reference Data From Materials Project: {formula:Li3BH6,spaceGroup:P1,id:mp-655001} |
| RD_887348937921_000 | computation | Reference Data From Materials Project: {formula:BaNb7O9,spaceGroup:P4/mmm,id:mp-505078} |
| RD_887362353829_000 | computation | Reference Data From Materials Project: {formula:AlCu3,spaceGroup:Fm-3m,id:mp-12777} |
| RD_887383256609_000 | computation | Reference Data From Materials Project: {formula:Li2MnNb3O8,spaceGroup:P6_3mc,id:mp-761308} |
| RD_887432442932_000 | computation | C in AFLOW crystal prototype A_hP4_194_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_887448033484_000 | computation | Reference Data From Materials Project: {formula:Li4Mn(OF)2,spaceGroup:P2_1/c,id:mp-767317} |
| RD_887459151746_000 | computation | Reference Data From Materials Project: {formula:PaTiTc2,spaceGroup:Fm-3m,id:mp-862831} |
| RD_887459895910_000 | computation | Reference Data From Materials Project: {formula:Mn2V3Fe(PO4)6,spaceGroup:R3,id:mp-762294} |
| RD_887467213858_000 | computation | Reference Data From Materials Project: {formula:Li6VCl8,spaceGroup:Fm-3m,id:mp-29250} |
| RD_887468829581_000 | computation | Reference Data From Materials Project: {formula:TbSbPt,spaceGroup:F-43m,id:mp-16313} |
| RD_887501175571_000 | computation | Reference Data From Materials Project: {formula:Sb(SO4)2,spaceGroup:Pbca,id:mp-760060} |
| RD_887502024027_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Co3(SnO8)2,spaceGroup:P1,id:mp-778219} |
| RD_887510118477_000 | computation | Reference Data From Materials Project: {formula:P2RhClF6,spaceGroup:P2_1/c,id:mp-559115} |
| RD_887514451444_000 | computation | Reference Data From Materials Project: {formula:Cu6BiS6,spaceGroup:P1,id:mp-675590} |
| RD_887520117476_000 | computation | Reference Data From Materials Project: {formula:K5Li2NdF10,spaceGroup:Pcmn,id:mp-557798} |
| RD_887555846727_000 | computation | Reference Data From Materials Project: {formula:B10H13CSN,spaceGroup:P2_1/c,id:mp-720401} |
| RD_887559138552_000 | computation | Reference Data From Materials Project: {formula:Ba2ZnGe2S6O,spaceGroup:P-42_1m,id:mp-17244} |
| RD_887559517804_000 | computation | Reference Data From Materials Project: {formula:Eu(CoP)2,spaceGroup:I4/mmm,id:mp-20038} |
| RD_887559933699_000 | computation | Reference Data From Materials Project: {formula:DyCoC,spaceGroup:P4_2/mmc,id:mp-20350} |
| RD_887565548671_000 | computation | Reference Data From Materials Project: {formula:Y,spaceGroup:P6_3/mmc,id:mp-112} |
| RD_887595074580_000 | computation | Reference Data From Materials Project: {formula:Ba3Ta2NiO9,spaceGroup:P-3m1,id:mp-32310} |
| RD_887602081083_000 | computation | Reference Data From Materials Project: {formula:K2B2S7,spaceGroup:C2/c,id:mp-4351} |
| RD_887613063128_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(BO3)2,spaceGroup:P-1,id:mp-770904} |
| RD_887617140300_000 | computation | Reference Data From Materials Project: {formula:SOF2,spaceGroup:P2_1/c,id:mp-28257} |
| RD_887618218314_000 | computation | Reference Data From Materials Project: {formula:Sr20Ta8O39,spaceGroup:P1,id:mp-674423} |
| RD_887678140694_000 | computation | Reference Data From Materials Project: {formula:La2P3H7O11,spaceGroup:P-1,id:mp-605691} |
| RD_887679695087_000 | computation | Reference Data From Materials Project: {formula:Fe6O5F7,spaceGroup:P1,id:mp-773754} |
| RD_887679721691_000 | computation | Reference Data From Materials Project: {formula:Ni2Hg2OF6,spaceGroup:Fd-3m,id:mp-540834} |
| RD_887683799902_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_009941637986_000 and ClusterEnergyAndForces_6atom_Si__TE_009941637986_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_887703540170_000 | computation | Reference Data From Materials Project: {formula:V5Te4,spaceGroup:I4/m,id:mp-9948} |
| RD_887713679230_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(CoO2)4,spaceGroup:P-1,id:mp-770784} |
| RD_887717934664_000 | computation | Reference Data From Materials Project: {formula:Yb2BiAu,spaceGroup:Fm-3m,id:mp-865800} |
| RD_887735624905_000 | computation | Reference Data From Materials Project: {formula:P(HO)3,spaceGroup:Pna2_1,id:mp-625207} |
| RD_887737087094_000 | computation | Reference Data From Materials Project: {formula:K4Ti3S14,spaceGroup:C2/c,id:mp-541735} |
| RD_887753870221_000 | computation | Reference Data From Materials Project: {formula:LaMg4Cu,spaceGroup:P-62m,id:mp-567932} |
| RD_887753931617_000 | computation | Reference Data From Materials Project: {formula:NaHg,spaceGroup:Ccmm,id:mp-255} |
| RD_887757347078_000 | computation | Reference Data From Materials Project: {formula:Ba5Re3NO18,spaceGroup:P6_3cm,id:mp-555095} |
| RD_887778564362_000 | computation | Reference Data From Materials Project: {formula:ScInRh2,spaceGroup:Fm-3m,id:mp-867842} |
| RD_887779407348_000 | computation | Reference Data From Materials Project: {formula:LaMnO3,spaceGroup:Pm-3m,id:mp-19025} |
| RD_887779666152_000 | computation | Reference Data From Materials Project: {formula:SrLiBS3,spaceGroup:Pbnm,id:mp-557962} |
| RD_887801758473_000 | computation | Reference Data From Materials Project: {formula:La(GePt)2,spaceGroup:I4/mmm,id:mp-21057} |
| RD_887806381033_000 | computation | Reference Data From Materials Project: {formula:Tl2Sn2S5,spaceGroup:C2/c,id:mp-7499} |
| RD_887820129915_000 | computation | Reference Data From Materials Project: {formula:BaMg2H8Os,spaceGroup:P4_2/mmc,id:mp-643439} |
| RD_887847222519_000 | computation | Reference Data From Materials Project: {formula:Li2SiNiO4,spaceGroup:Pca2_1,id:mp-767899} |
| RD_887859110786_000 | computation | Reference Data From Materials Project: {formula:EuSbAu,spaceGroup:P6_3/mmc,id:mp-22475} |
| RD_887873755065_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Fe3Sb(PO4)6,spaceGroup:P1,id:mp-776752} |
| RD_887892290337_000 | computation | Reference Data From Materials Project: {formula:BaLaMgNbO6,spaceGroup:F-43m,id:mp-39288} |
| RD_887907263980_000 | computation | Ce in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_887912176410_000 | computation | Reference Data From Materials Project: {formula:LiCu2F7,spaceGroup:P2_1/c,id:mp-760353} |
| RD_887922537124_000 | computation | Reference Data From Materials Project: {formula:Cs3MnBr5,spaceGroup:I4/mcm,id:mp-27332} |
| RD_887924792461_000 | computation | Reference Data From Materials Project: {formula:Sm2O3,spaceGroup:Pn-3m,id:mp-684768} |
| RD_887962747469_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_887997422731_000 | computation | Reference Data From Materials Project: {formula:CaMgSn,spaceGroup:Pmnb,id:mp-4864} |
| RD_888001124408_000 | computation | Reference Data From Materials Project: {formula:SmInO3,spaceGroup:Pnma,id:mp-752437} |
| RD_888006295215_000 | computation | Reference Data From Materials Project: {formula:ErTe,spaceGroup:Fm-3m,id:mp-1280} |
| RD_888009229037_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:C2,id:mp-762962} |
| RD_888013304747_000 | computation | Reference Data From Materials Project: {formula:LiFePO5,spaceGroup:P2_1/c,id:mp-761491} |
| RD_888015856648_000 | computation | Reference Data From Materials Project: {formula:MnCoSi,spaceGroup:F-43m,id:mp-961696} |
| RD_888033785947_000 | computation | Reference Data From Materials Project: {formula:Ba2YC2(O2F)3,spaceGroup:Pcan,id:mp-8985} |
| RD_888060881005_000 | computation | Reference Data From Materials Project: {formula:HfRe2,spaceGroup:P6_3/mmc,id:mp-1689} |
| RD_888079797329_000 | computation | Reference Data From Materials Project: {formula:NaV(PO4)2,spaceGroup:P2_1/c,id:mp-764011} |
| RD_888093116897_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Pc,id:mp-31846} |
| RD_888114077369_000 | computation | Reference Data From Materials Project: {formula:BrNO3,spaceGroup:P2_12_12_1,id:mp-29526} |
| RD_888180207747_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Si4O13,spaceGroup:Pna2_1,id:mp-762845} |
| RD_888183357487_000 | computation | Reference Data From Materials Project: {formula:LiVPO4,spaceGroup:Imma,id:mp-774020} |
| RD_888215960998_000 | computation | Reference Data From Materials Project: {formula:LiSiRh2,spaceGroup:Fm-3m,id:mp-867902} |
| RD_888218360213_000 | computation | Reference Data From Materials Project: {formula:Cd2PbO4,spaceGroup:Pbam,id:mp-867731} |
| RD_888219038313_000 | computation | Reference Data From Materials Project: {formula:SrNiN,spaceGroup:Pbnm,id:mp-21524} |
| RD_888221157595_000 | computation | Reference Data From Materials Project: {formula:Gd4P6H16O23,spaceGroup:P-1,id:mp-605707} |
| RD_888223023441_000 | computation | Reference Data From Materials Project: {formula:Cd(InTe2)2,spaceGroup:I-4,id:mp-21374} |
| RD_888248746007_000 | computation | Reference Data From Materials Project: {formula:K3NaFeCl6,spaceGroup:C2/m,id:mp-690672} |
| RD_888249937832_000 | computation | Reference Data From Materials Project: {formula:Sm3(Bi7Te12)2,spaceGroup:P1,id:mp-675353} |
| RD_888252160315_000 | computation | Reference Data From Materials Project: {formula:SiB6,spaceGroup:Pm-3m,id:mp-7700} |
| RD_888268751968_000 | computation | Reference Data From Materials Project: {formula:BaYMnCoO5,spaceGroup:P4/nmm,id:mp-705450} |
| RD_888277094971_000 | computation | Reference Data From Materials Project: {formula:Hg2BCl,spaceGroup:F-43m,id:mp-631530} |
| RD_888277493363_000 | computation | Reference Data From Materials Project: {formula:NiF3,spaceGroup:R-3,id:mp-614777} |
| RD_888295248215_000 | computation | Reference Data From Materials Project: {formula:NaCaVO4,spaceGroup:Ccmm,id:mp-566919} |
| RD_888303707842_000 | computation | Reference Data From Materials Project: {formula:Yb(MnSb)2,spaceGroup:P-3m1,id:mp-4836} |
| RD_888315861849_000 | computation | Reference Data From Materials Project: {formula:Al(PO3)3,spaceGroup:I-43d,id:mp-14011} |
| RD_888330928366_000 | computation | Reference Data From Materials Project: {formula:Ba6Si25,spaceGroup:P4_132,id:mp-16094} |
| RD_888331086538_000 | computation | AlPd in AFLOW crystal prototype A21B8_tI116_88_a5f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_888352996674_000 | computation | Reference Data From Materials Project: {formula:Mn3Cr2Sb(PO4)6,spaceGroup:R3,id:mp-776056} |
| RD_888404967429_000 | computation | Reference Data From Materials Project: {formula:Y7(O2F3)3,spaceGroup:C2me,id:mp-27129} |
| RD_888419992603_000 | computation | Reference Data From Materials Project: {formula:SrLa5F17,spaceGroup:P1,id:mp-675492} |
| RD_888440035697_000 | computation | Reference Data From Materials Project: {formula:Li9Mn12Ni3O32,spaceGroup:C2,id:mp-769460} |
| RD_888447157510_000 | computation | Xe 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_888482513419_000 | computation | Reference Data From Materials Project: {formula:SrF2,spaceGroup:Fm-3m,id:mp-981} |
| RD_888505028366_000 | computation | Reference Data From Materials Project: {formula:ZnO,spaceGroup:F-43m,id:mp-1986} |
| RD_888509484268_000 | computation | Reference Data From Materials Project: {formula:CeB2Ir3,spaceGroup:P6/mmm,id:mp-11593} |
| RD_888533583446_000 | computation | Reference Data From Materials Project: {formula:Ti3PO7,spaceGroup:R3m,id:mp-867750} |
| RD_888544925425_000 | computation | Reference Data From Materials Project: {formula:Co2Mo3N,spaceGroup:P4_132,id:mp-542316} |
| RD_888551061023_000 | computation | FeN in AFLOW crystal prototype A3B_hP8_182_g_c (metal-boride; B1Fe3, ICSD #184958). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_888566213835_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3O5F3,spaceGroup:Cm,id:mp-767143} |
| RD_888592489967_000 | computation | Reference Data From Materials Project: {formula:Sb3Ir,spaceGroup:Im3,id:mp-1239} |
| RD_888598810622_000 | computation | Reference Data From Materials Project: {formula:Li2FeS2,spaceGroup:P2_1/c,id:mp-775931} |
| RD_888628052029_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_138238160003_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_138238160003_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_888650923008_000 | computation | Reference Data From Materials Project: {formula:Fe4O5F3,spaceGroup:C2/m,id:mp-781606} |
| RD_888670842430_000 | computation | SZn in AFLOW crystal prototype AB_hP40_156_7a7b6c_7a7b6c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_888679174229_000 | computation | Reference Data From Materials Project: {formula:GaS,spaceGroup:P6_3/mmc,id:mp-2507} |
| RD_888704033378_000 | computation | Reference Data From Materials Project: {formula:TbInAu,spaceGroup:P-62m,id:mp-22718} |
| RD_888741055099_000 | computation | Reference Data From Materials Project: {formula:Na2BeSiO4,spaceGroup:Pbc2_1,id:mp-560829} |
| RD_888748333280_000 | computation | Reference Data From Materials Project: {formula:Nb3Au,spaceGroup:Pm-3n,id:mp-2752} |
| RD_888750628316_000 | computation | Reference Data From Materials Project: {formula:YSi2,spaceGroup:P6/mmm,id:mp-2568} |
| RD_888756787974_000 | computation | Reference Data From Materials Project: {formula:BaLiAs,spaceGroup:P-6m2,id:mp-10616} |
| RD_888773305020_000 | computation | Reference Data From Materials Project: {formula:Mg3Al8FeSi6,spaceGroup:P-62m,id:mp-571315} |
| RD_888773573389_000 | computation | Reference Data From Materials Project: {formula:Li(CoO2)2,spaceGroup:P4_322,id:mp-774239} |
| RD_888776215783_000 | computation | Reference Data From Materials Project: {formula:PaCl2O,spaceGroup:Pmcb,id:mp-608461} |
| RD_888789341831_000 | computation | Reference Data From Materials Project: {formula:Sm(AlCl4)2,spaceGroup:P2/c,id:mp-569569} |
| RD_888796026383_000 | computation | Reference Data From Materials Project: {formula:BaCeO3,spaceGroup:R-3c,id:mp-4900} |
| RD_888796367394_000 | computation | Reference Data From Materials Project: {formula:Dy3GaO6,spaceGroup:Ccm2_1,id:mp-31113} |
| RD_888801362294_000 | computation | Reference Data From Materials Project: {formula:Tl2CuAsO4,spaceGroup:P2_1,id:mp-559727} |
| RD_888804348666_000 | computation | Reference Data From Materials Project: {formula:K2GeF6,spaceGroup:P-3m1,id:mp-7825} |
| RD_888808224583_000 | computation | Reference Data From Materials Project: {formula:HoSn3,spaceGroup:Pm-3m,id:mp-11477} |
| RD_888809275395_000 | computation | Reference Data From Materials Project: {formula:Mn6PbO12,spaceGroup:C2/m,id:mp-761813} |
| RD_888819671657_000 | computation | Reference Data From Materials Project: {formula:AlCrFe2,spaceGroup:Fm-3m,id:mp-16495} |
| RD_888832016097_000 | computation | Reference Data From Materials Project: {formula:ScHO2,spaceGroup:Pbnm,id:mp-625663} |
| RD_888858195856_000 | computation | Reference Data From Materials Project: {formula:Bi2Te4O11,spaceGroup:P2_1/c,id:mp-28990} |
| RD_888858908744_000 | computation | Reference Data From Materials Project: {formula:BiSeCl,spaceGroup:Pmnb,id:mp-610491} |
| RD_888864844351_000 | computation | Reference Data From Materials Project: {formula:K3NpO2F5,spaceGroup:I4_1/amd,id:mp-559638} |
| RD_888865029914_000 | computation | Reference Data From Materials Project: {formula:BiPbF5,spaceGroup:P1,id:mp-35795} |
| RD_888871010246_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_888881417824_000 | computation | Reference Data From Materials Project: {formula:Rb4SnS4,spaceGroup:P-43n,id:mp-30230} |
| RD_888885753584_000 | computation | Reference Data From Materials Project: {formula:Na2VO3,spaceGroup:Ccm2_1,id:mp-853167} |
| RD_888908126119_000 | computation | Reference Data From Materials Project: {formula:Ce(Ni2Sn)2,spaceGroup:I4/mcm,id:mp-510125} |
| RD_888927082955_000 | computation | Reference Data From Materials Project: {formula:Cs2PSe5,spaceGroup:P-1,id:mp-569060} |
| RD_888932412745_000 | computation | Reference Data From Materials Project: {formula:CsMn(CN)3,spaceGroup:Fm-3m,id:mp-863692} |
| RD_888956514198_000 | computation | Reference Data From Materials Project: {formula:TbAgGe,spaceGroup:P-62m,id:mp-10079} |
| RD_889001525932_000 | computation | Reference Data From Materials Project: {formula:CeS,spaceGroup:Fm-3m,id:mp-1096} |
| RD_889015759517_000 | computation | Reference Data From Materials Project: {formula:Nd2IrPd,spaceGroup:Fm-3m,id:mp-864622} |
| RD_889015810006_000 | computation | Reference Data From Materials Project: {formula:Zr(CoGe)6,spaceGroup:P6/mmm,id:mp-10359} |
| RD_889018378683_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe(PO4)4,spaceGroup:P-1,id:mp-850146} |
| RD_889027797520_000 | computation | Reference Data From Materials Project: {formula:CrPb2O5,spaceGroup:C2/m,id:mp-24901} |
| RD_889035013354_000 | computation | Reference Data From Materials Project: {formula:K2Cd2(SO4)3,spaceGroup:P2_13,id:mp-6276} |
| RD_889069510820_000 | computation | Reference Data From Materials Project: {formula:YAgO2,spaceGroup:P6_3/mmc,id:mp-30250} |
| RD_889074778783_000 | computation | Reference Data From Materials Project: {formula:CaPPt,spaceGroup:Pm2_1b,id:mp-28339} |
| RD_889076084298_000 | computation | Reference Data From Materials Project: {formula:LiBO2,spaceGroup:P2_1/c,id:mp-3635} |
| RD_889076812355_000 | computation | Reference Data From Materials Project: {formula:UReB3,spaceGroup:P6_3/mmc,id:mp-28607} |
| RD_889089927256_000 | computation | Reference Data From Materials Project: {formula:HoZrSb,spaceGroup:I4/mmm,id:mp-3346} |
| RD_889092255583_000 | computation | Reference Data From Materials Project: {formula:Th(MoO4)2,spaceGroup:P-6,id:mp-704488} |
| RD_889097290355_000 | computation | Reference Data From Materials Project: {formula:Li2FeBr4,spaceGroup:Cmmm,id:mp-22967} |
| RD_889108125243_000 | computation | Reference Data From Materials Project: {formula:NbPt2,spaceGroup:Immm,id:mp-11514} |
| RD_889109452556_000 | computation | Reference Data From Materials Project: {formula:KGd(PO3)4,spaceGroup:P2_1,id:mp-554526} |
| RD_889113337563_000 | computation | Reference Data From Materials Project: {formula:Mn2SiO4,spaceGroup:Pcmn,id:mp-18928} |
| RD_889151839381_000 | computation | Reference Data From Materials Project: {formula:FeHO2,spaceGroup:I4/m,id:mp-626357} |
| RD_889169036822_000 | computation | Reference Data From Materials Project: {formula:Fe15O16,spaceGroup:P1,id:mp-705551} |
| RD_889176966476_000 | computation | Reference Data From Materials Project: {formula:Mn3(O2F)2,spaceGroup:Cm,id:mp-779981} |
| RD_889182481703_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:C2/c,id:mp-780826} |
| RD_889182912367_000 | computation | Reference Data From Materials Project: {formula:K2Mn2(SO4)3,spaceGroup:P2_13,id:mp-19525} |
| RD_889188020802_000 | computation | OTi in AFLOW crystal prototype AB3_hP24_149_acgi_3l (Ti3O). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_889195712056_000 | computation | Reference Data From Materials Project: {formula:Ba2ErNbO6,spaceGroup:Fm-3m,id:mp-6653} |
| RD_889222940634_000 | computation | Reference Data From Materials Project: {formula:Eu2Mo5O18,spaceGroup:Pnab,id:mp-704384} |
| RD_889258456870_000 | computation | Reference Data From Materials Project: {formula:NdClO,spaceGroup:P4/nmm,id:mp-23058} |
| RD_889281943057_000 | computation | Reference Data From Materials Project: {formula:K3ReC4(N2O)2,spaceGroup:P-1,id:mp-540813} |
| RD_889301389360_000 | computation | Reference Data From Materials Project: {formula:TiVTc2,spaceGroup:Fm-3m,id:mp-865914} |
| RD_889304612088_000 | computation | Reference Data From Materials Project: {formula:C2N,spaceGroup:Pa3,id:mp-2718} |
| RD_889320991324_000 | computation | Reference Data From Materials Project: {formula:Fe3W3C,spaceGroup:Fd-3m,id:mp-20696} |
| RD_889325323841_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P2_1/c,id:mp-761822} |
| RD_889339491456_000 | computation | Reference Data From Materials Project: {formula:YbH2,spaceGroup:P6_3/mmc,id:mp-632667} |
| RD_889357346704_000 | computation | Reference Data From Materials Project: {formula:K2MnH8(SO6)2,spaceGroup:C2/c,id:mp-744024} |
| RD_889371339380_000 | computation | Reference Data From Materials Project: {formula:LiFe2(PO4)2,spaceGroup:P1,id:mp-768323} |
| RD_889381056462_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_889390407521_000 | computation | Reference Data From Materials Project: {formula:TmCu5,spaceGroup:F-43m,id:mp-30600} |
| RD_889398897125_000 | computation | Reference Data From Materials Project: {formula:FeF3,spaceGroup:Pm-3m,id:mp-558852} |
| RD_889408529372_000 | computation | Reference Data From Materials Project: {formula:Na(BH)5,spaceGroup:P2_1/c,id:mp-776332} |
| RD_889409455934_000 | computation | Reference Data From Materials Project: {formula:KMnSb,spaceGroup:P4/nmm,id:mp-4233} |
| RD_889416559820_000 | computation | Reference Data From Materials Project: {formula:Fe5(O4F)2,spaceGroup:P1,id:mp-780299} |
| RD_889439526801_000 | computation | Reference Data From Materials Project: {formula:CdAu,spaceGroup:P31m,id:mp-16886} |
| RD_889443898559_000 | computation | Reference Data From Materials Project: {formula:Sc2TcPd,spaceGroup:Fm-3m,id:mp-862423} |
| RD_889480354738_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3OF8,spaceGroup:Pnm2_1,id:mp-850180} |
| RD_889506146546_000 | computation | Reference Data From Materials Project: {formula:Li3Ni2(PO4)3,spaceGroup:P2_1/c,id:mp-504271} |
| RD_889531166977_000 | computation | Reference Data From Materials Project: {formula:Pr3InO,spaceGroup:Pm-3m,id:mp-21135} |
| RD_889544233379_000 | computation | Reference Data From Materials Project: {formula:Sn(SO2)2,spaceGroup:P2_1/c,id:mp-31004} |
| RD_889548081307_000 | computation | Reference Data From Materials Project: {formula:Li7Mn(O2F)2,spaceGroup:P1,id:mp-767751} |
| RD_889584139978_000 | computation | Reference Data From Materials Project: {formula:Ti3Co3O,spaceGroup:Fd-3m,id:mp-540852} |
| RD_889594627438_000 | computation | Reference Data From Materials Project: {formula:MnZn,spaceGroup:Pm-3m,id:mp-11503} |
| RD_889625733593_000 | computation | Reference Data From Materials Project: {formula:LaFeAsO,spaceGroup:P4/nmm,id:mp-24945} |
| RD_889625992851_000 | computation | Reference Data From Materials Project: {formula:ErAl3Ni2,spaceGroup:P6/mmm,id:mp-13490} |
| RD_889640067713_000 | computation | Reference Data From Materials Project: {formula:CsLaS2,spaceGroup:R-3m,id:mp-561586} |
| RD_889647669694_000 | computation | Reference Data From Materials Project: {formula:CaP3H16(NO4)3,spaceGroup:P2_1/c,id:mp-707856} |
| RD_889674454650_000 | computation | Reference Data From Materials Project: {formula:SmMoClO4,spaceGroup:C2/m,id:mp-565823} |
| RD_889676263082_000 | computation | Reference Data From Materials Project: {formula:BaCa2I6,spaceGroup:Pbcn,id:mp-766352} |
| RD_889690630885_000 | computation | Reference Data From Materials Project: {formula:Mn3OF5,spaceGroup:Pn2_1m,id:mp-778569} |
| RD_889704116199_000 | computation | Reference Data From Materials Project: {formula:KTe,spaceGroup:P6_3/mmc,id:mp-2072} |
| RD_889716286833_000 | computation | Reference Data From Materials Project: {formula:Bi5BrO7,spaceGroup:Ccme,id:mp-558302} |
| RD_889719569209_000 | computation | Reference Data From Materials Project: {formula:Mn3OF5,spaceGroup:Cm,id:mp-764161} |
| RD_889751621550_000 | computation | Reference Data From Materials Project: {formula:K2TiCr(PO4)3,spaceGroup:P1,id:mp-706337} |
| RD_889755795929_000 | computation | OSi in AFLOW crystal prototype A2B_mC72_12_2ghi4j_3j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_889765247001_000 | computation | Reference Data From Materials Project: {formula:ZrNiBi,spaceGroup:F-43m,id:mp-31452} |
| RD_889776583755_000 | computation | Reference Data From Materials Project: {formula:GdIO,spaceGroup:Fddd,id:mp-752520} |
| RD_889849836849_000 | computation | Reference Data From Materials Project: {formula:KV4O10,spaceGroup:Cmcm,id:mp-767780} |
| RD_889860710966_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6WO16,spaceGroup:F2mm,id:mp-565925} |
| RD_889873765961_000 | computation | Reference Data From Materials Project: {formula:NaCu(PO3)4,spaceGroup:Cc,id:mp-776597} |
| RD_889880953019_000 | computation | Reference Data From Materials Project: {formula:NdOs2,spaceGroup:P6_3/mmc,id:mp-569630} |
| RD_889887657734_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-627557} |
| RD_889912229771_000 | computation | Reference Data From Materials Project: {formula:H5ClO6,spaceGroup:P2_12_12_1,id:mp-626201} |
| RD_889916417456_000 | computation | Reference Data From Materials Project: {formula:KCuTe,spaceGroup:P6_3/mmc,id:mp-7436} |
| RD_889925758926_000 | computation | Reference Data From Materials Project: {formula:Si3O,spaceGroup:C2/c,id:mp-32566} |
| RD_889949635006_000 | computation | Reference Data From Materials Project: {formula:DyCrO3,spaceGroup:Pbnm,id:mp-19381} |
| RD_889951130788_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_577696126222_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_577696126222_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_889957809418_000 | computation | Reference Data From Materials Project: {formula:K3MnO3,spaceGroup:P2_1/c,id:mp-554728} |
| RD_889966374856_000 | computation | Reference Data From Materials Project: {formula:SnMo3,spaceGroup:Pm-3n,id:mp-30788} |
| RD_889973003810_000 | computation | Reference Data From Materials Project: {formula:La5Ti4FeO17,spaceGroup:Pmnn,id:mp-641117} |
| RD_889986708168_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:P4_322,id:mp-778026} |
| RD_889996297842_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(SiO4)2,spaceGroup:P1,id:mp-764452} |
| RD_890035946415_000 | computation | Reference Data From Materials Project: {formula:KInBr4,spaceGroup:Pnna,id:mp-22932} |
| RD_890065704820_000 | computation | Reference Data From Materials Project: {formula:KNd2NbO6,spaceGroup:C2/m,id:mp-558128} |
| RD_890074611528_000 | computation | Reference Data From Materials Project: {formula:CaSnAu,spaceGroup:Pmcn,id:mp-29561} |
| RD_890078328639_000 | computation | Reference Data From Materials Project: {formula:SrLiAlF6,spaceGroup:P-31c,id:mp-6591} |
| RD_890078825437_000 | computation | Reference Data From Materials Project: {formula:HfNi3,spaceGroup:P6_3/mmc,id:mp-12174} |
| RD_890109775272_000 | computation | Reference Data From Materials Project: {formula:Sb3H36(C3I2)4,spaceGroup:I-43d,id:mp-733600} |
| RD_890111897496_000 | computation | Reference Data From Materials Project: {formula:ZrH27C8N2Cl5O2,spaceGroup:P2_12_12_1,id:mp-738680} |
| RD_890127079789_000 | computation | Reference Data From Materials Project: {formula:W6CCl18,spaceGroup:P-62c,id:mp-30295} |
| RD_890127566901_000 | computation | Reference Data From Materials Project: {formula:Sc2InC,spaceGroup:P6_3/mmc,id:mp-20175} |
| RD_890147111809_000 | computation | Reference Data From Materials Project: {formula:RbV2SeO7,spaceGroup:Pmcn,id:mp-623590} |
| RD_890149174144_000 | computation | Reference Data From Materials Project: {formula:K6Na15Tl18H,spaceGroup:Pm3,id:mp-733675} |
| RD_890164351550_000 | computation | Reference Data From Materials Project: {formula:TeH12(Cl2O3)2,spaceGroup:P2_12_12_1,id:mp-707765} |
| RD_890166076834_000 | computation | Reference Data From Materials Project: {formula:LiAl2Ni,spaceGroup:Fm-3m,id:mp-862318} |
| RD_890167573094_000 | computation | Reference Data From Materials Project: {formula:Sm3(Ge2Ru)2,spaceGroup:C2/m,id:mp-22145} |
| RD_890196923617_000 | computation | Reference Data From Materials Project: {formula:GePd2,spaceGroup:P-62m,id:mp-423} |
| RD_890210606870_000 | computation | Reference Data From Materials Project: {formula:Dy2AlZn,spaceGroup:Fm-3m,id:mp-865159} |
| RD_890230328208_000 | computation | Reference Data From Materials Project: {formula:LiAlGe,spaceGroup:F-43m,id:mp-961645} |
| RD_890235796765_000 | computation | Reference Data From Materials Project: {formula:BaNb2Bi2O9,spaceGroup:Ccm2_1,id:mp-555867} |
| RD_890262128456_000 | computation | Reference Data From Materials Project: {formula:NaCe(PO3)4,spaceGroup:P2_1/c,id:mp-561049} |
| RD_890287750876_000 | computation | Reference Data From Materials Project: {formula:PrAs,spaceGroup:Fm-3m,id:mp-10622} |
| RD_890298077458_000 | computation | Reference Data From Materials Project: {formula:CaBiCO4F,spaceGroup:Pbab,id:mp-556666} |
| RD_890306669617_000 | computation | Reference Data From Materials Project: {formula:Cs2CuPb(NO2)6,spaceGroup:Fm3,id:mp-19732} |
| RD_890314089613_000 | computation | Reference Data From Materials Project: {formula:Yb3InC,spaceGroup:Pm-3m,id:mp-19777} |
| RD_890320991062_000 | computation | Reference Data From Materials Project: {formula:NaCaB5(H5O7)2,spaceGroup:P2_1/c,id:mp-707788} |
| RD_890337982724_000 | computation | Reference Data From Materials Project: {formula:Ce2Nd2O7,spaceGroup:Pmmb,id:mp-686001} |
| RD_890341956419_000 | computation | Reference Data From Materials Project: {formula:Li6Co5Ni3O16,spaceGroup:Cm,id:mp-764134} |
| RD_890359412770_000 | computation | Reference Data From Materials Project: {formula:LiMgSnPt,spaceGroup:F-43m,id:mp-11806} |
| RD_890383325967_000 | computation | Reference Data From Materials Project: {formula:V4(OF3)3,spaceGroup:P1,id:mp-764172} |
| RD_890384475504_000 | computation | Reference Data From Materials Project: {formula:Li2CdGe,spaceGroup:Fm-3m,id:mp-10686} |
| RD_890384863681_000 | computation | Reference Data From Materials Project: {formula:HoSiCu,spaceGroup:P6_3/mmc,id:mp-4476} |
| RD_890397422413_000 | computation | Reference Data From Materials Project: {formula:HoSi3Rh5,spaceGroup:P6_3/m,id:mp-21793} |
| RD_890413337840_000 | computation | Reference Data From Materials Project: {formula:Yb2Se3,spaceGroup:Fddd,id:mp-7208} |
| RD_890427612130_000 | computation | Reference Data From Materials Project: {formula:Sb4RuC6(O3F11)2,spaceGroup:P2_1/c,id:mp-555952} |
| RD_890441410479_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:P-3m1,id:mp-764686} |
| RD_890466409333_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Y, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-112) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_890468245585_000 | computation | Reference Data From Materials Project: {formula:KFeH5(SO5)2,spaceGroup:P1,id:mp-694884} |
| RD_890477354804_000 | computation | Reference Data From Materials Project: {formula:Ga2NiCl8,spaceGroup:C2/c,id:mp-580999} |
| RD_890486452487_000 | computation | Reference Data From Materials Project: {formula:SrCaSiO4,spaceGroup:P2_1cn,id:mp-554006} |
| RD_890496278236_000 | computation | Reference Data From Materials Project: {formula:Li3SiBiBO7,spaceGroup:P2_1/m,id:mp-771028} |
| RD_890502520884_000 | computation | Reference Data From Materials Project: {formula:CaBiAu,spaceGroup:F-43m,id:mp-568398} |
| RD_890507471566_000 | computation | IK 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_890521313924_000 | computation | Reference Data From Materials Project: {formula:Ba3ZnIr2O9,spaceGroup:P6_3/mmc,id:mp-542939} |
| RD_890533424161_000 | computation | Reference Data From Materials Project: {formula:NbO2F,spaceGroup:C2mm,id:mp-752415} |
| RD_890542929197_000 | computation | Reference Data From Materials Project: {formula:MnSeO4,spaceGroup:Ccmm,id:mp-565794} |
| RD_890568199088_000 | computation | Reference Data From Materials Project: {formula:BaNb5O8,spaceGroup:P4/m,id:mp-761128} |
| RD_890598772694_000 | computation | Reference Data From Materials Project: {formula:Li2WO4,spaceGroup:I4_1/amd,id:mp-18933} |
| RD_890598805975_000 | computation | Reference Data From Materials Project: {formula:HfTc,spaceGroup:Pm-3m,id:mp-11460} |
| RD_890598810811_000 | computation | MgSi 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_GGA'], 'ldau_type': 0} |
| RD_890598947255_000 | computation | Reference Data From Materials Project: {formula:Li4MnF7,spaceGroup:F-43m,id:mp-763783} |
| RD_890605794527_000 | computation | Reference Data From Materials Project: {formula:LiInAu2,spaceGroup:Fm-3m,id:mp-867287} |
| RD_890613127646_000 | computation | Reference Data From Materials Project: {formula:TiIr,spaceGroup:Pm-3m,id:mp-12594} |
| RD_890618312759_000 | computation | Reference Data From Materials Project: {formula:TiCoGe,spaceGroup:P-62m,id:mp-22769} |
| RD_890665421880_000 | computation | Reference Data From Materials Project: {formula:TbMn2BiO6,spaceGroup:Fm-3m,id:mp-558507} |
| RD_890672580200_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:Pm,id:mp-779890} |
| RD_890673278174_000 | computation | Reference Data From Materials Project: {formula:HoCoC2,spaceGroup:C2mm,id:mp-9241} |
| RD_890678774633_000 | computation | Reference Data From Materials Project: {formula:HoTe,spaceGroup:Fm-3m,id:mp-919} |
| RD_890680943550_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:P4_122,id:mp-866943} |
| RD_890684650955_000 | computation | Reference Data From Materials Project: {formula:Tb4Bi3,spaceGroup:I-43d,id:mp-570759} |
| RD_890693118825_000 | computation | CaZn in AFLOW crystal prototype AB11_tI48_141_b_aci (BaCd11). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_890725050112_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_890732613432_000 | computation | Reference Data From Materials Project: {formula:PuHgAu2,spaceGroup:Fm-3m,id:mp-862739} |
| RD_890784220104_000 | computation | Reference Data From Materials Project: {formula:Na3V(SO)2,spaceGroup:Pcab,id:mp-565779} |
| RD_890799098031_000 | computation | Reference Data From Materials Project: {formula:Ca3SiO5,spaceGroup:P-1,id:mp-641754} |
| RD_890848273769_000 | computation | Reference Data From Materials Project: {formula:La5TlTe8,spaceGroup:I-4,id:mp-35907} |
| RD_890906078732_000 | computation | Reference Data From Materials Project: {formula:Na10SrSn12,spaceGroup:I-43m,id:mp-30253} |
| RD_890914113661_000 | computation | Reference Data From Materials Project: {formula:Ba4Na(SbO4)3,spaceGroup:Im-3m,id:mp-6273} |
| RD_890934536303_000 | computation | Reference Data From Materials Project: {formula:Na9Sn4,spaceGroup:P6_3/mmc,id:mp-542377} |
| RD_890953015538_000 | computation | Reference Data From Materials Project: {formula:Ba2Sr7I18,spaceGroup:P-1,id:mp-752682} |
| RD_890955542838_000 | computation | Reference Data From Materials Project: {formula:SrCu5,spaceGroup:P6/mmm,id:mp-2726} |
| RD_890960707319_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:Pm,id:mp-778550} |
| RD_890961193498_000 | computation | Reference Data From Materials Project: {formula:Tl(CuTe)2,spaceGroup:I4/mmm,id:mp-569204} |
| RD_890963173667_000 | computation | Reference Data From Materials Project: {formula:SrCoBiRuO6,spaceGroup:Pc,id:mp-743579} |
| RD_890974788457_000 | computation | Reference Data From Materials Project: {formula:AcHg3,spaceGroup:P6_3/mmc,id:mp-862289} |
| RD_890980418582_000 | computation | Reference Data From Materials Project: {formula:Pm2RuRh,spaceGroup:Fm-3m,id:mp-863742} |
| RD_890982036703_000 | computation | Reference Data From Materials Project: {formula:Li7NbN4,spaceGroup:Pa3,id:mp-14827} |
| RD_890994983105_000 | computation | Reference Data From Materials Project: {formula:LaTe2,spaceGroup:P4bm,id:mp-571576} |
| RD_891015094352_000 | computation | Reference Data From Materials Project: {formula:Fe4O3F5,spaceGroup:P-1,id:mp-850340} |
| RD_891043253648_000 | computation | Reference Data From Materials Project: {formula:CePO4,spaceGroup:P6_222,id:mp-8382} |
| RD_891052262903_000 | computation | Reference Data From Materials Project: {formula:BaU2O7,spaceGroup:I4_1/amd,id:mp-27649} |
| RD_891056828711_000 | computation | Reference Data From Materials Project: {formula:BCl(OF2)2,spaceGroup:Cc,id:mp-557856} |
| RD_891059842282_000 | computation | Reference Data From Materials Project: {formula:YAl3,spaceGroup:Pm-3m,id:mp-11231} |
| RD_891069499166_000 | computation | Reference Data From Materials Project: {formula:Nd2MgTl,spaceGroup:Fm-3m,id:mp-864602} |
| RD_891074975108_000 | computation | Reference Data From Materials Project: {formula:Er2OsPd,spaceGroup:Fm-3m,id:mp-867213} |
| RD_891080202626_000 | computation | Reference Data From Materials Project: {formula:CrHg5O6,spaceGroup:C2/c,id:mp-541547} |
| RD_891084272164_000 | computation | Reference Data From Materials Project: {formula:LiCoCO4,spaceGroup:P2_1/c,id:mp-763390} |
| RD_891086558473_000 | computation | Reference Data From Materials Project: {formula:Li10B14Cl2O25,spaceGroup:F23,id:mp-23122} |
| RD_891098448811_000 | computation | Reference Data From Materials Project: {formula:TbSi3Rh5,spaceGroup:P6_3/m,id:mp-21748} |
| RD_891139836513_000 | computation | AlPt in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_891147849672_000 | computation | Reference Data From Materials Project: {formula:CsVP2S7,spaceGroup:C2,id:mp-12324} |
| RD_891149200194_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_891153540921_000 | computation | Reference Data From Materials Project: {formula:Lu3InN,spaceGroup:Pm-3m,id:mp-11733} |
| RD_891161728435_000 | computation | Reference Data From Materials Project: {formula:AgH6C4(NO)2,spaceGroup:P2/c,id:mp-698351} |
| RD_891171594982_000 | computation | Reference Data From Materials Project: {formula:TiFe5(PO4)6,spaceGroup:R3,id:mp-773598} |
| RD_891186500984_000 | computation | Reference Data From Materials Project: {formula:Sr4Hf3O10,spaceGroup:Ccme,id:mp-779001} |
| RD_891192293096_000 | computation | Reference Data From Materials Project: {formula:Sr2YCoCu2O7,spaceGroup:I2cm,id:mp-551157} |
| RD_891201918979_000 | computation | OSi in AFLOW crystal prototype A2B_oC24_20_abc_c (Orthorhombic Tridymite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_891209881341_000 | computation | Reference Data From Materials Project: {formula:Ga10GePb3O20,spaceGroup:C2/m,id:mp-504827} |
| RD_891218635980_000 | computation | Reference Data From Materials Project: {formula:Ba2Mn(BO2)6,spaceGroup:R-3,id:mp-18990} |
| RD_891220563370_000 | computation | Reference Data From Materials Project: {formula:LiV2(CO3)4,spaceGroup:Cc,id:mp-763601} |
| RD_891227975220_000 | computation | Reference Data From Materials Project: {formula:Nb3SBr7,spaceGroup:P3m1,id:mp-29057} |
| RD_891248494437_000 | computation | Reference Data From Materials Project: {formula:LiAl2Pt,spaceGroup:Fm-3m,id:mp-30819} |
| RD_891274776857_000 | computation | Reference Data From Materials Project: {formula:Dy3Fe2Si3,spaceGroup:Cmcm,id:mp-9442} |
| RD_891291222438_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(FeO6)2,spaceGroup:P-1,id:mp-769530} |
| RD_891306809689_000 | computation | Reference Data From Materials Project: {formula:VS2,spaceGroup:P1,id:mp-611224} |
| RD_891311848844_000 | computation | Reference Data From Materials Project: {formula:BaLaCl5,spaceGroup:P2_1/c,id:mp-770271} |
| RD_891315889381_000 | computation | Reference Data From Materials Project: {formula:CaMo5O8,spaceGroup:P2_1/c,id:mp-19585} |
| RD_891319035205_000 | computation | Reference Data From Materials Project: {formula:K3(Mo7O11)2,spaceGroup:P2_1/c,id:mp-558857} |
| RD_891327991131_000 | computation | Reference Data From Materials Project: {formula:GaSiRu2,spaceGroup:Fm-3m,id:mp-865615} |
| RD_891328482873_000 | computation | Reference Data From Materials Project: {formula:K2ThF6,spaceGroup:P-62m,id:mp-14193} |
| RD_891356784099_000 | computation | BZr in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_891362085360_000 | computation | Reference Data From Materials Project: {formula:Co3(OF2)2,spaceGroup:P2_1/c,id:mp-781686} |
| RD_891362489117_000 | computation | Reference Data From Materials Project: {formula:PrRhO3,spaceGroup:Pbnm,id:mp-4789} |
| RD_891368490202_000 | computation | Reference Data From Materials Project: {formula:Mn2CrCo,spaceGroup:Fm-3m,id:mp-864955} |
| RD_891371686115_000 | computation | Reference Data From Materials Project: {formula:LaTlPd,spaceGroup:P-62m,id:mp-30754} |
| RD_891376885468_000 | computation | Reference Data From Materials Project: {formula:GdBi,spaceGroup:Fm-3m,id:mp-614481} |
| RD_891392374936_000 | computation | Reference Data From Materials Project: {formula:Li19(CoO4)4,spaceGroup:Pm,id:mp-771227} |
| RD_891401637274_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P-3m1,id:mp-567259} |
| RD_891436544768_000 | computation | Reference Data From Materials Project: {formula:PrTiO3,spaceGroup:Pm-3m,id:mp-754696} |
| RD_891446976914_000 | computation | CrO in AFLOW crystal prototype AB2_tP6_136_a_f (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_891460647273_000 | computation | Reference Data From Materials Project: {formula:MgScRh2,spaceGroup:Fm-3m,id:mp-866069} |
| RD_891463875154_000 | computation | PtV in AFLOW crystal prototype A3B_tI8_139_ad_b (fcc derivative (Y. Lederer)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_891466034687_000 | computation | Reference Data From Materials Project: {formula:Li4Ni3Sn3(SbO8)2,spaceGroup:Cm,id:mp-777462} |
| RD_891511291214_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_004727471156_000 and ClusterEnergyAndForces_5atom_Si__TE_004727471156_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_891514656300_000 | computation | Reference Data From Materials Project: {formula:TbAu2,spaceGroup:I4/mmm,id:mp-570179} |
| RD_891521766339_000 | computation | OSi in AFLOW crystal prototype A2B_oP48_55_gh3i_2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_891548233109_000 | computation | Reference Data From Materials Project: {formula:Fe10O9F11,spaceGroup:C2,id:mp-849379} |
| RD_891549434325_000 | computation | Reference Data From Materials Project: {formula:Ba3Ge4,spaceGroup:P4_2/mnm,id:mp-21596} |
| RD_891562194747_000 | computation | Reference Data From Materials Project: {formula:Bi14PdBr16,spaceGroup:P-1,id:mp-542522} |
| RD_891656013039_000 | computation | Reference Data From Materials Project: {formula:In2Bi4Pb4S13,spaceGroup:Pmcb,id:mp-650840} |
| RD_891697870375_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_891716122575_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_211016411525_000 and ClusterEnergyAndForces_6atom_Si__TE_211016411525_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_891754005070_000 | computation | Reference Data From Materials Project: {formula:DyCdAg2,spaceGroup:Fm-3m,id:mp-867256} |
| RD_891755478497_000 | computation | Reference Data From Materials Project: {formula:PrSnPt,spaceGroup:P-62m,id:mp-20390} |
| RD_891756961534_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:Pc,id:mp-777068} |
| RD_891770889294_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_891777528442_000 | computation | Reference Data From Materials Project: {formula:Bi2(PSe3)3,spaceGroup:P-1,id:mp-569308} |
| RD_891787706276_000 | computation | Reference Data From Materials Project: {formula:CeTl5Co2(NO2)12,spaceGroup:Pn3,id:mp-863765} |
| RD_891793801585_000 | computation | Reference Data From Materials Project: {formula:Sr2LaI7,spaceGroup:P2_1,id:mp-772032} |
| RD_891800046021_000 | computation | Reference Data From Materials Project: {formula:Ba8Sb6S17,spaceGroup:P2/c,id:mp-561455} |
| RD_891815894540_000 | computation | Reference Data From Materials Project: {formula:Hg,spaceGroup:I4/mmm,id:mp-569289} |
| RD_891816935761_000 | computation | Reference Data From Materials Project: {formula:Tb(HO)3,spaceGroup:P6_3/m,id:mp-625416} |
| RD_891820073360_000 | computation | Reference Data From Materials Project: {formula:NaCN,spaceGroup:Pmnm,id:mp-30053} |
| RD_891821390761_000 | computation | Reference Data From Materials Project: {formula:Co6C13(SO6)2,spaceGroup:Cc,id:mp-622901} |
| RD_891830479371_000 | computation | Reference Data From Materials Project: {formula:Zr(MnSn)6,spaceGroup:P6/mmm,id:mp-768613} |
| RD_891831263556_000 | computation | O in AFLOW crystal prototype A_mC16_12_2ij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_891834931642_000 | computation | Reference Data From Materials Project: {formula:LuB2Ru,spaceGroup:Pmnb,id:mp-29239} |
| RD_891856077660_000 | computation | Reference Data From Materials Project: {formula:K2Mn7H18(C9O20)2,spaceGroup:P-1,id:mp-746793} |
| RD_891895080839_000 | computation | Reference Data From Materials Project: {formula:Li2CoSn(PO4)2,spaceGroup:P2_1/m,id:mp-766846} |
| RD_891896493295_000 | computation | Reference Data From Materials Project: {formula:Bi4Se3,spaceGroup:R-3m,id:mp-27607} |
| RD_891896933191_000 | computation | Reference Data From Materials Project: {formula:Ag2SnO3,spaceGroup:P6_322,id:mp-759209} |
| RD_891901079686_000 | computation | Reference Data From Materials Project: {formula:LiCo3NiO8,spaceGroup:R-3m,id:mp-779166} |
| RD_891927928574_000 | computation | Reference Data From Materials Project: {formula:Sm2Hf2O7,spaceGroup:Fd-3m,id:mp-35249} |
| RD_891930553436_000 | computation | OSi in AFLOW crystal prototype A2B_hP18_194_gh_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_891943254400_000 | computation | Reference Data From Materials Project: {formula:Hg6Cl3O2,spaceGroup:Ia-3d,id:mp-558260} |
| RD_891950289727_000 | computation | Reference Data From Materials Project: {formula:PrCuSe2,spaceGroup:P2_1/c,id:mp-11792} |
| RD_891968242036_000 | computation | Reference Data From Materials Project: {formula:ZnH4(NO4)2,spaceGroup:P2_1/c,id:mp-696291} |
| RD_891972207502_000 | computation | Reference Data From Materials Project: {formula:Ag2Hg7(As2I3)2,spaceGroup:Pa3,id:mp-23592} |
| RD_891980688807_000 | computation | Reference Data From Materials Project: {formula:CoPO4,spaceGroup:Cmcm,id:mp-31521} |
| RD_891983917162_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4(BO3)4,spaceGroup:P1,id:mp-764714} |
| RD_891985603062_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_891989097480_000 | computation | Reference Data From Materials Project: {formula:Rb3YO3,spaceGroup:P2_1/c,id:mp-756474} |
| RD_892001064975_000 | computation | Reference Data From Materials Project: {formula:KTl2Bi,spaceGroup:Fm-3m,id:mp-866169} |
| RD_892055043689_000 | computation | Reference Data From Materials Project: {formula:BaSi6,spaceGroup:Cmcm,id:mp-1480} |
| RD_892060535707_000 | computation | Reference Data From Materials Project: {formula:Pr4Ge7,spaceGroup:C222_1,id:mp-867190} |
| RD_892063618817_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_892064252775_000 | computation | Reference Data From Materials Project: {formula:Tb11O20,spaceGroup:P-1,id:mp-17987} |
| RD_892092061371_000 | computation | Reference Data From Materials Project: {formula:DySnAu2,spaceGroup:Fm-3m,id:mp-866287} |
| RD_892104793840_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4(OF3)3,spaceGroup:P1,id:mp-780008} |
| RD_892110451874_000 | computation | Reference Data From Materials Project: {formula:In5AgSe8,spaceGroup:P-42m,id:mp-571103} |
| RD_892123693362_000 | computation | Reference Data From Materials Project: {formula:CeAgAs2,spaceGroup:P4/nmm,id:mp-20384} |
| RD_892143669306_000 | computation | Reference Data From Materials Project: {formula:Na6PbO5,spaceGroup:Ccmm,id:mp-557401} |
| RD_892145735875_000 | computation | Reference Data From Materials Project: {formula:CsFeH4Cl3O2,spaceGroup:Pcca,id:mp-744268} |
| RD_892167896724_000 | computation | Reference Data From Materials Project: {formula:SeF4,spaceGroup:P2_12_12_1,id:mp-29172} |
| RD_892168025308_000 | computation | Reference Data From Materials Project: {formula:Co3(O2F)2,spaceGroup:Cm,id:mp-780906} |
| RD_892177376907_000 | computation | Reference Data From Materials Project: {formula:In2S3,spaceGroup:Cm,id:mp-684944} |
| RD_892212573066_000 | computation | Reference Data From Materials Project: {formula:Mg2Pd,spaceGroup:Fd-3m,id:mp-18316} |
| RD_892216892065_000 | computation | Reference Data From Materials Project: {formula:Re2S2NCl11,spaceGroup:C2/c,id:mp-555493} |
| RD_892219106780_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(PO4)2,spaceGroup:P-1,id:mp-780160} |
| RD_892223646503_000 | computation | Reference Data From Materials Project: {formula:Fe21O32,spaceGroup:R32,id:mp-698578} |
| RD_892226710124_000 | computation | Reference Data From Materials Project: {formula:RhF3,spaceGroup:R-3c,id:mp-2068} |
| RD_892228209828_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_241053490080_000 and ClusterEnergyAndForces_6atom_Si__TE_241053490080_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_892230499783_000 | computation | Reference Data From Materials Project: {formula:ScBRh3,spaceGroup:Pm-3m,id:mp-569875} |
| RD_892234925067_000 | computation | Reference Data From Materials Project: {formula:VO2,spaceGroup:R-3m,id:mp-25615} |
| RD_892293693202_000 | computation | Reference Data From Materials Project: {formula:NbSeI,spaceGroup:F-43m,id:mp-23051} |
| RD_892305696054_000 | computation | Reference Data From Materials Project: {formula:Fe4Si2Sn7O16,spaceGroup:P-3m1,id:mp-628588} |
| RD_892310086225_000 | computation | Reference Data From Materials Project: {formula:K3Co(CN)6,spaceGroup:Pcan,id:mp-680180} |
| RD_892328929542_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_180_i_d (beta-Quartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_892339191184_000 | computation | Reference Data From Materials Project: {formula:Sb2H30C9(NCl3)3,spaceGroup:Pc,id:mp-709030} |
| RD_892346266829_000 | computation | Reference Data From Materials Project: {formula:Pm2NiIr,spaceGroup:Fm-3m,id:mp-863713} |
| RD_892348318260_000 | computation | Reference Data From Materials Project: {formula:NiCl2,spaceGroup:R-3m,id:mp-27396} |
| RD_892355766539_000 | computation | Reference Data From Materials Project: {formula:AgF3,spaceGroup:P6_122,id:mp-18536} |
| RD_892357478866_000 | computation | FeNi in AFLOW crystal prototype AB3_tI8_139_a_bd (fcc derivative (Y. Lederer)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_892363520122_000 | computation | Reference Data From Materials Project: {formula:BaBiO3,spaceGroup:Fm-3m,id:mp-23438} |
| RD_892363758279_000 | computation | Reference Data From Materials Project: {formula:NiO,spaceGroup:Fm-3m,id:mp-19009} |
| RD_892369116548_000 | computation | Reference Data From Materials Project: {formula:LuNiSb,spaceGroup:F-43m,id:mp-20185} |
| RD_892369512293_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_892401161641_000 | computation | Reference Data From Materials Project: {formula:TbCo9Si4,spaceGroup:I4/mcm,id:mp-4735} |
| RD_892424635092_000 | computation | CaSi in AFLOW crystal prototype AB_oC8_63_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_892434197752_000 | computation | Reference Data From Materials Project: {formula:NaGe,spaceGroup:P2_1/c,id:mp-29657} |
| RD_892455499907_000 | computation | Reference Data From Materials Project: {formula:LiAc2Ga,spaceGroup:Fm-3m,id:mp-862613} |
| RD_892462291304_000 | computation | Reference Data From Materials Project: {formula:Li3Nb7O19,spaceGroup:P6_3/m,id:mp-772176} |
| RD_892473484043_000 | computation | Reference Data From Materials Project: {formula:TiFeSb,spaceGroup:F-43m,id:mp-10755} |
| RD_892488899564_000 | computation | Reference Data From Materials Project: {formula:Lu2(CN2)3,spaceGroup:R-3c,id:mp-607712} |
| RD_892489520331_000 | computation | Reference Data From Materials Project: {formula:UO3,spaceGroup:Pm-3m,id:mp-375} |
| RD_892491959971_000 | computation | Reference Data From Materials Project: {formula:Cu2S,spaceGroup:P6_3/mmc,id:mp-850055} |
| RD_892492219517_000 | computation | Reference Data From Materials Project: {formula:Na3(NiO2)2,spaceGroup:Pnma,id:mp-850400} |
| RD_892498398864_000 | computation | Ta in AFLOW crystal prototype A_tP30_113_c3e2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_892498465661_000 | computation | Reference Data From Materials Project: {formula:LiTmHg2,spaceGroup:Fm-3m,id:mp-861933} |
| RD_892509738997_000 | computation | Reference Data From Materials Project: {formula:Yb2S3,spaceGroup:I-42d,id:mp-684680} |
| RD_892512630045_000 | computation | FeNb 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_892530909638_000 | computation | Reference Data From Materials Project: {formula:Mg29Ir4,spaceGroup:F-43m,id:mp-31499} |
| RD_892532456057_000 | computation | Reference Data From Materials Project: {formula:CsTiI3,spaceGroup:P6_3/mmc,id:mp-567698} |
| RD_892534482116_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:P1,id:mp-765719} |
| RD_892534813786_000 | computation | Reference Data From Materials Project: {formula:Ce3Se4,spaceGroup:I-43d,id:mp-567370} |
| RD_892538515137_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P2_1/c,id:mp-767871} |
| RD_892552459779_000 | computation | Reference Data From Materials Project: {formula:Li3Si2(NiO4)2,spaceGroup:P1,id:mp-774070} |
| RD_892556236880_000 | computation | Reference Data From Materials Project: {formula:In2GaBiS6,spaceGroup:P2_1/m,id:mp-556231} |
| RD_892556479881_000 | computation | Reference Data From Materials Project: {formula:Li4V3OF11,spaceGroup:P1,id:mp-765544} |
| RD_892566469332_000 | computation | Reference Data From Materials Project: {formula:AlVNi,spaceGroup:F-43m,id:mp-961650} |
| RD_892606942595_000 | computation | Reference Data From Materials Project: {formula:Dy2CuIr,spaceGroup:Fm-3m,id:mp-864963} |
| RD_892620292137_000 | computation | Reference Data From Materials Project: {formula:Li2VSO4F3,spaceGroup:P2_1/c,id:mp-769602} |
| RD_892633331879_000 | computation | Reference Data From Materials Project: {formula:Pr3Co,spaceGroup:Pnma,id:mp-862762} |
| RD_892652090788_000 | computation | Reference Data From Materials Project: {formula:KC(NO2)3,spaceGroup:P2_1/c,id:mp-557565} |
| RD_892664298277_000 | computation | Reference Data From Materials Project: {formula:ReNF6,spaceGroup:P2_1/c,id:mp-28012} |
| RD_892690390386_000 | computation | Reference Data From Materials Project: {formula:Ti4SnO10,spaceGroup:P-1,id:mp-766168} |
| RD_892711163738_000 | computation | Reference Data From Materials Project: {formula:SrNi5As3,spaceGroup:Cmcm,id:mp-17396} |
| RD_892716071097_000 | computation | Reference Data From Materials Project: {formula:K4CdCl6,spaceGroup:R-3c,id:mp-23392} |
| RD_892730314053_000 | computation | Reference Data From Materials Project: {formula:LiZn2Pt,spaceGroup:Fm-3m,id:mp-867251} |
| RD_892738573929_000 | computation | Reference Data From Materials Project: {formula:ErP5O14,spaceGroup:C2/c,id:mp-4871} |
| RD_892740307182_000 | computation | Reference Data From Materials Project: {formula:LiIO3,spaceGroup:P6_3,id:mp-22955} |
| RD_892743246014_000 | computation | Reference Data From Materials Project: {formula:UNi4Sn,spaceGroup:F-43m,id:mp-22197} |
| RD_892748254764_000 | computation | Reference Data From Materials Project: {formula:MgSnAu,spaceGroup:F-43m,id:mp-5549} |
| RD_892749828991_000 | computation | Reference Data From Materials Project: {formula:Li4MnCr5O12,spaceGroup:C2/m,id:mp-771221} |
| RD_892750062161_000 | computation | Reference Data From Materials Project: {formula:TiTl2F6,spaceGroup:P-3m1,id:mp-10402} |
| RD_892751427870_000 | computation | Reference Data From Materials Project: {formula:Sc29Fe6,spaceGroup:Pm3,id:mp-30702} |
| RD_892763774750_000 | computation | Reference Data From Materials Project: {formula:K2Ca(NO2)4,spaceGroup:C2/m,id:mp-557597} |
| RD_892767367203_000 | computation | Reference Data From Materials Project: {formula:Na2S,spaceGroup:P6_3/mmc,id:mp-8374} |
| RD_892767996952_000 | computation | Reference Data From Materials Project: {formula:Li5GaO4,spaceGroup:Pcab,id:mp-4657} |
| RD_892773085057_000 | computation | Reference Data From Materials Project: {formula:Li3Si2BiO7,spaceGroup:P6_3,id:mp-757466} |
| RD_892775078827_000 | computation | Reference Data From Materials Project: {formula:YZnSn,spaceGroup:P6_3/mmc,id:mp-20987} |
| RD_892780355387_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ccmm,id:mp-600098} |
| RD_892790267999_000 | computation | Reference Data From Materials Project: {formula:CdSeO4,spaceGroup:P2_1/c,id:mp-756703} |
| RD_892794477372_000 | computation | Reference Data From Materials Project: {formula:KZn4(BO3)3,spaceGroup:P2/c,id:mp-6652} |
| RD_892802158718_000 | computation | Reference Data From Materials Project: {formula:HfNi2,spaceGroup:Fd-3m,id:mp-30708} |