An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
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| Reference Data | Data Method | Description |
|---|---|---|
| RD_297070431102_000 | computation | Reference Data From Materials Project: {formula:MnZnO3,spaceGroup:R-3,id:mp-770583} |
| RD_297074415897_000 | computation | Reference Data From Materials Project: {formula:BaReH9,spaceGroup:P6_3/mmc,id:mp-28911} |
| RD_297095634113_000 | computation | Reference Data From Materials Project: {formula:V6O5F19,spaceGroup:P1,id:mp-780444} |
| RD_297105396576_000 | computation | Reference Data From Materials Project: {formula:Li2VSi7O16,spaceGroup:P1,id:mp-761733} |
| RD_297108931201_000 | computation | Reference Data From Materials Project: {formula:Cu2NiO4,spaceGroup:I4_1/a,id:mp-771115} |
| RD_297133375626_000 | computation | Reference Data From Materials Project: {formula:SmO,spaceGroup:Fm-3m,id:mp-1611} |
| RD_297136115493_000 | computation | Reference Data From Materials Project: {formula:B8O,spaceGroup:P2_1/m,id:mp-530033} |
| RD_297142599098_000 | computation | Reference Data From Materials Project: {formula:Na2AlNiF7,spaceGroup:Imcm,id:mp-616668} |
| RD_297142613134_000 | computation | Reference Data From Materials Project: {formula:LiSi2BiO6,spaceGroup:C2/c,id:mp-759680} |
| RD_297163267793_000 | computation | Reference Data From Materials Project: {formula:Li3V2(SiO5)2,spaceGroup:Pmc2_1,id:mp-780138} |
| RD_297179084302_000 | computation | Reference Data From Materials Project: {formula:La(SiNi)2,spaceGroup:I4/mmm,id:mp-5898} |
| RD_297196625985_000 | computation | Reference Data From Materials Project: {formula:NbRh,spaceGroup:P4/mmm,id:mp-1963} |
| RD_297197912002_000 | computation | Reference Data From Materials Project: {formula:LiTl,spaceGroup:Pm-3m,id:mp-934} |
| RD_297201603792_000 | computation | Reference Data From Materials Project: {formula:P3Se4I,spaceGroup:P2_1/c,id:mp-28393} |
| RD_297216816932_000 | computation | Reference Data From Materials Project: {formula:Na2CoO3,spaceGroup:Ccm2_1,id:mp-778757} |
| RD_297219307329_000 | computation | Reference Data From Materials Project: {formula:Zn2As2O7,spaceGroup:Pbcm,id:mp-779594} |
| RD_297220363553_000 | computation | Reference Data From Materials Project: {formula:TiZnIr2,spaceGroup:Fm-3m,id:mp-865048} |
| RD_297221518279_000 | computation | Reference Data From Materials Project: {formula:Hg3(SeCl)2,spaceGroup:I2_13,id:mp-27851} |
| RD_297222594020_000 | computation | Reference Data From Materials Project: {formula:Dy5CoSb2,spaceGroup:Pcmn,id:mp-510593} |
| RD_297227765717_000 | computation | C in AFLOW crystal prototype A_hR2_166_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_297275740306_000 | computation | AlN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_297282901241_000 | computation | Reference Data From Materials Project: {formula:Cr2(Hg2O3)3,spaceGroup:P2_12_12_1,id:mp-566883} |
| RD_297287263631_000 | computation | Reference Data From Materials Project: {formula:ReB3,spaceGroup:P6_3/mmc,id:mp-7839} |
| RD_297294799180_000 | computation | Reference Data From Materials Project: {formula:Eu2I2O,spaceGroup:Imcb,id:mp-558258} |
| RD_297312575234_000 | computation | Reference Data From Materials Project: {formula:FeSn2(CN)6,spaceGroup:P-3,id:mp-21231} |
| RD_297316339281_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4F,spaceGroup:P-1,id:mp-25501} |
| RD_297317008197_000 | computation | Reference Data From Materials Project: {formula:La3(NiO3)2,spaceGroup:I4/mmm,id:mp-561716} |
| RD_297336858733_000 | computation | Reference Data From Materials Project: {formula:Li3SbO3,spaceGroup:I-43m,id:mp-756935} |
| RD_297341595661_000 | computation | Reference Data From Materials Project: {formula:InP(H2O3)2,spaceGroup:Pbca,id:mp-707473} |
| RD_297352363963_000 | computation | Reference Data From Materials Project: {formula:Li3BiO3,spaceGroup:P2_13,id:mp-753795} |
| RD_297378847446_000 | computation | Reference Data From Materials Project: {formula:DyZn,spaceGroup:Pm-3m,id:mp-2303} |
| RD_297418341919_000 | computation | Reference Data From Materials Project: {formula:Sr11In7,spaceGroup:Fm-3m,id:mp-642322} |
| RD_297422378834_000 | computation | Reference Data From Materials Project: {formula:Ti6O11,spaceGroup:P-1,id:mp-30524} |
| RD_297476013179_000 | computation | Reference Data From Materials Project: {formula:CdH6C(BrN)3,spaceGroup:C2/c,id:mp-695891} |
| RD_297490194732_000 | computation | Reference Data From Materials Project: {formula:Ca9LaTi8Mn2O30,spaceGroup:P1,id:mp-694916} |
| RD_297496092052_000 | computation | Reference Data From Materials Project: {formula:LiCoP2O7,spaceGroup:C2,id:mp-31519} |
| RD_297513249227_000 | computation | Reference Data From Materials Project: {formula:Sm2Sn2O7,spaceGroup:Fd-3m,id:mp-2883} |
| RD_297525321869_000 | computation | Reference Data From Materials Project: {formula:Cs3Tm2I9,spaceGroup:P6_3/mmc,id:mp-669308} |
| RD_297555166406_000 | computation | Reference Data From Materials Project: {formula:AsPd2,spaceGroup:Ccm2_1,id:mp-8073} |
| RD_297557545567_000 | computation | Reference Data From Materials Project: {formula:NaBeSi3HO8,spaceGroup:Pbnm,id:mp-556001} |
| RD_297563840882_000 | computation | Reference Data From Materials Project: {formula:Ce2Fe12P7,spaceGroup:P-6,id:mp-541196} |
| RD_297565041630_000 | computation | Reference Data From Materials Project: {formula:Nb5Ge3,spaceGroup:P6_3/mcm,id:mp-17910} |
| RD_297580978099_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P3m1,id:mp-568696} |
| RD_297594324272_000 | computation | Reference Data From Materials Project: {formula:TbCu,spaceGroup:Pm-3m,id:mp-1837} |
| RD_297619438806_000 | computation | Reference Data From Materials Project: {formula:LuMgPd2,spaceGroup:Fm-3m,id:mp-865253} |
| RD_297632996881_000 | computation | Reference Data From Materials Project: {formula:Li4Ti4V5O18,spaceGroup:Pbam,id:mp-769487} |
| RD_297662085379_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2Fe(BO3)3,spaceGroup:Pm,id:mp-780294} |
| RD_297673194313_000 | computation | Reference Data From Materials Project: {formula:P2Pd,spaceGroup:C2/c,id:mp-28266} |
| RD_297681406159_000 | computation | Reference Data From Materials Project: {formula:Na2LiAlH6,spaceGroup:P2_1/c,id:mp-24413} |
| RD_297682254317_000 | computation | Reference Data From Materials Project: {formula:La2AgIr,spaceGroup:Fm-3m,id:mp-862293} |
| RD_297686961521_000 | computation | Reference Data From Materials Project: {formula:NaHf2(PO4)3,spaceGroup:R-3c,id:mp-40161} |
| RD_297707324376_000 | computation | Reference Data From Materials Project: {formula:Ga3Ni13Ge6,spaceGroup:P3_121,id:mp-30029} |
| RD_297750027592_000 | computation | Reference Data From Materials Project: {formula:HfGaPd,spaceGroup:P-62c,id:mp-20381} |
| RD_297760711590_000 | computation | Reference Data From Materials Project: {formula:TbMg,spaceGroup:Pm-3m,id:mp-1635} |
| RD_297770222538_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(PO4)2,spaceGroup:R3,id:mp-762816} |
| RD_297770317240_000 | computation | Reference Data From Materials Project: {formula:Ho5Rh3,spaceGroup:P6_3/mcm,id:mp-30734} |
| RD_297771711421_000 | computation | Reference Data From Materials Project: {formula:Zr21Re25,spaceGroup:R-3c,id:mp-574458} |
| RD_297782783430_000 | computation | MgO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_297800325317_000 | computation | Reference Data From Materials Project: {formula:FeH16C4(NCl2)2,spaceGroup:P2_1/c,id:mp-709074} |
| RD_297801129132_000 | computation | Reference Data From Materials Project: {formula:Li7PN4,spaceGroup:P-43n,id:mp-14712} |
| RD_297802767197_000 | computation | Reference Data From Materials Project: {formula:DyLuMg2,spaceGroup:Fm-3m,id:mp-866295} |
| RD_297805023780_000 | computation | Reference Data From Materials Project: {formula:Li34Sb8S7,spaceGroup:I4/m,id:mp-767765} |
| RD_297822903248_000 | computation | Reference Data From Materials Project: {formula:Nd3SnN,spaceGroup:Pm-3m,id:mp-22350} |
| RD_297847183364_000 | computation | Reference Data From Materials Project: {formula:LiMnBO3,spaceGroup:P-6,id:mp-769721} |
| RD_297854804066_000 | computation | Reference Data From Materials Project: {formula:NaFe2O3,spaceGroup:P-3m1,id:mp-18728} |
| RD_297884488788_000 | computation | Reference Data From Materials Project: {formula:V3Sn,spaceGroup:Pm-3n,id:mp-21342} |
| RD_297888454183_000 | computation | Reference Data From Materials Project: {formula:Na5CoO4,spaceGroup:P2_1mn,id:mp-776641} |
| RD_297921687534_000 | computation | Reference Data From Materials Project: {formula:Na2TiSiO5,spaceGroup:P4/nmm,id:mp-6138} |
| RD_297923327843_000 | computation | Reference Data From Materials Project: {formula:NdMn12,spaceGroup:I4/mmm,id:mp-20642} |
| RD_297933718720_000 | computation | Reference Data From Materials Project: {formula:Ba3SmRu2O9,spaceGroup:P6_3/mmc,id:mp-6077} |
| RD_297933727055_000 | computation | Reference Data From Materials Project: {formula:La(SiRu)2,spaceGroup:I4/mmm,id:mp-5105} |
| RD_297941179446_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_297951373067_000 | computation | Reference Data From Materials Project: {formula:Rb2CoO3,spaceGroup:Cmce,id:mp-780880} |
| RD_297956805313_000 | computation | Reference Data From Materials Project: {formula:Rb2MoSeO6,spaceGroup:Pmnb,id:mp-566524} |
| RD_297958460517_000 | computation | CdTe in AFLOW crystal prototype AB_hP6_152_a_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_297995830676_000 | computation | Reference Data From Materials Project: {formula:LiTmSiO4,spaceGroup:Pcmn,id:mp-15066} |
| RD_298021214181_000 | computation | Reference Data From Materials Project: {formula:LiSiBiO4,spaceGroup:Pna2_1,id:mp-757541} |
| RD_298037103220_000 | computation | Reference Data From Materials Project: {formula:Ba2Ho2Co4O11,spaceGroup:Pbmm,id:mp-25731} |
| RD_298042864836_000 | computation | Reference Data From Materials Project: {formula:HgSO4,spaceGroup:Pn2_1m,id:mp-3228} |
| RD_298059024166_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-850471} |
| RD_298070239250_000 | computation | Reference Data From Materials Project: {formula:Li3Ni(PO4)2,spaceGroup:P2_1/c,id:mp-32398} |
| RD_298099006020_000 | computation | Reference Data From Materials Project: {formula:Li2CoPO4F,spaceGroup:Pnma,id:mp-770853} |
| RD_298124545676_000 | computation | Reference Data From Materials Project: {formula:Li15Ge4,spaceGroup:I-43d,id:mp-1777} |
| RD_298128016966_000 | computation | Reference Data From Materials Project: {formula:Sr2DyReO6,spaceGroup:Fm-3m,id:mp-13938} |
| RD_298130513725_000 | computation | Reference Data From Materials Project: {formula:LiIn2Pd,spaceGroup:Fm-3m,id:mp-20801} |
| RD_298140073616_000 | computation | Reference Data From Materials Project: {formula:Cr5AgS8,spaceGroup:P2_1/m,id:mp-676751} |
| RD_298158484142_000 | computation | Reference Data From Materials Project: {formula:Cr(AgO2)2,spaceGroup:Pcmn,id:mp-557056} |
| RD_298168878382_000 | computation | SZn in AFLOW crystal prototype AB_hP48_156_9a8b7c_9a8b7c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_298184268624_000 | computation | Reference Data From Materials Project: {formula:Pr3GaO6,spaceGroup:Cmc2_1,id:mp-753821} |
| RD_298202027621_000 | computation | Reference Data From Materials Project: {formula:Ba3NiO4,spaceGroup:R-3c,id:mp-32342} |
| RD_298227937515_000 | computation | Reference Data From Materials Project: {formula:GaFeO3,spaceGroup:P1,id:mp-868578} |
| RD_298245800958_000 | computation | Reference Data From Materials Project: {formula:Li3Zr4(PO4)6,spaceGroup:P1,id:mp-771710} |
| RD_298253957588_000 | computation | Reference Data From Materials Project: {formula:As3Rh,spaceGroup:Im3,id:mp-8182} |
| RD_298267385327_000 | computation | Reference Data From Materials Project: {formula:Co7(RuO6)2,spaceGroup:P1,id:mp-690550} |
| RD_298296262492_000 | computation | Reference Data From Materials Project: {formula:LiSn4(PO4)3,spaceGroup:P6_3,id:mp-673101} |
| RD_298297407421_000 | computation | Reference Data From Materials Project: {formula:Xe2NO2F13,spaceGroup:C2/m,id:mp-556244} |
| RD_298337312468_000 | computation | Reference Data From Materials Project: {formula:Li2MgBr4,spaceGroup:Cmmm,id:mp-29009} |
| RD_298348855473_000 | computation | Reference Data From Materials Project: {formula:ScAgO2,spaceGroup:P6_3/mmc,id:mp-11022} |
| RD_298353570481_000 | computation | Reference Data From Materials Project: {formula:TaSb3O8,spaceGroup:P1,id:mp-759172} |
| RD_298366916630_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_298367876029_000 | computation | Reference Data From Materials Project: {formula:V8C7,spaceGroup:P4_332,id:mp-542730} |
| RD_298373315335_000 | computation | Reference Data From Materials Project: {formula:Ca(ZnSb)2,spaceGroup:P-3m1,id:mp-7429} |
| RD_298455369581_000 | computation | Reference Data From Materials Project: {formula:Bi5IO7,spaceGroup:Ibca,id:mp-554445} |
| RD_298502057130_000 | computation | Reference Data From Materials Project: {formula:In3Pd5,spaceGroup:Pmcb,id:mp-22146} |
| RD_298537883173_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556395} |
| RD_298577085919_000 | computation | Reference Data From Materials Project: {formula:Cs3NdCl6,spaceGroup:Pbcm,id:mp-582081} |
| RD_298583586936_000 | computation | Reference Data From Materials Project: {formula:Tm3TlC,spaceGroup:Pm-3m,id:mp-22556} |
| RD_298583991560_000 | computation | Reference Data From Materials Project: {formula:Y6C2I7,spaceGroup:C2/m,id:mp-23440} |
| RD_298625831436_000 | computation | Reference Data From Materials Project: {formula:Ce3(GeRh)2,spaceGroup:Pbcm,id:mp-21597} |
| RD_298626456366_000 | computation | Reference Data From Materials Project: {formula:LiV5H18N2O19,spaceGroup:P-1,id:mp-744755} |
| RD_298626621697_000 | computation | Reference Data From Materials Project: {formula:LiTi(Si2O5)2,spaceGroup:Pnc2,id:mp-867649} |
| RD_298629524397_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2NbNi3(PO4)6,spaceGroup:P1,id:mp-776611} |
| RD_298645301204_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3SnO8,spaceGroup:R-3m,id:mp-775023} |
| RD_298646258565_000 | computation | Reference Data From Materials Project: {formula:SmRh3C,spaceGroup:Pm-3m,id:mp-7167} |
| RD_298672949507_000 | computation | Reference Data From Materials Project: {formula:Yb2MgSe4,spaceGroup:Fd-3m,id:mp-15804} |
| RD_298678298690_000 | computation | FePd in AFLOW crystal prototype AB_tP2_123_a_d (CuAu). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_298697782436_000 | computation | Reference Data From Materials Project: {formula:KVS2O9,spaceGroup:P2_12_12_1,id:mp-649654} |
| RD_298711560298_000 | computation | Reference Data From Materials Project: {formula:CsCu2Br3,spaceGroup:Ccmm,id:mp-23017} |
| RD_298712326172_000 | computation | Reference Data From Materials Project: {formula:Al(TeCl2)2,spaceGroup:Pcab,id:mp-540628} |
| RD_298724729078_000 | computation | Reference Data From Materials Project: {formula:Zr(Fe2Si)2,spaceGroup:P4_2/mnm,id:mp-19792} |
| RD_298730908011_000 | computation | Reference Data From Materials Project: {formula:Sc2O3,spaceGroup:C2/m,id:mp-558748} |
| RD_298750573319_000 | computation | Reference Data From Materials Project: {formula:Pr5Cl12,spaceGroup:P-3,id:mp-32644} |
| RD_298763155109_000 | computation | Reference Data From Materials Project: {formula:As2Pb2O5,spaceGroup:P2_1/c,id:mp-505465} |
| RD_298766236891_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_895716819862_000 and ClusterEnergyAndForces_4atom_Si__TE_895716819862_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_298780529843_000 | computation | Reference Data From Materials Project: {formula:Ba4Na3Nd3P6(O12F)2,spaceGroup:P1,id:mp-720230} |
| RD_298783631143_000 | computation | Reference Data From Materials Project: {formula:Tl,spaceGroup:Im-3m,id:mp-39} |
| RD_298788900742_000 | computation | Reference Data From Materials Project: {formula:USe2,spaceGroup:P4/n,id:mp-684555} |
| RD_298793535588_000 | computation | Reference Data From Materials Project: {formula:Yb(YS2)2,spaceGroup:I-42d,id:mp-675293} |
| RD_298811781804_000 | computation | Reference Data From Materials Project: {formula:Li4VCr3O8,spaceGroup:P-1,id:mp-769595} |
| RD_298828762428_000 | computation | Reference Data From Materials Project: {formula:MoF6,spaceGroup:Im-3m,id:mp-558836} |
| RD_298856794843_000 | computation | Reference Data From Materials Project: {formula:CeIn5Co,spaceGroup:P4/mmm,id:mp-19961} |
| RD_298863479368_000 | computation | Reference Data From Materials Project: {formula:Na3AsH22S2O13,spaceGroup:Pnma,id:mp-720287} |
| RD_298866978991_000 | computation | Reference Data From Materials Project: {formula:Sb2Pb2O7,spaceGroup:Fd-3m,id:mp-647520} |
| RD_298877679795_000 | computation | Reference Data From Materials Project: {formula:SbTe(SeF3)2,spaceGroup:P2_12_12_1,id:mp-662919} |
| RD_298879705791_000 | computation | Reference Data From Materials Project: {formula:MnZnRh2,spaceGroup:Fm-3m,id:mp-864987} |
| RD_298888388777_000 | computation | Reference Data From Materials Project: {formula:HoGa2,spaceGroup:P6/mmm,id:mp-1256} |
| RD_298892005473_000 | computation | Reference Data From Materials Project: {formula:PrN,spaceGroup:Fm-3m,id:mp-343} |
| RD_298914604220_000 | computation | Reference Data From Materials Project: {formula:Al2Pt,spaceGroup:Fm-3m,id:mp-1502} |
| RD_298918751106_000 | computation | Reference Data From Materials Project: {formula:Cr3Sn3(SbO8)2,spaceGroup:P1,id:mp-771431} |
| RD_298918766411_000 | computation | Reference Data From Materials Project: {formula:Li7VN4,spaceGroup:Pa3,id:mp-4604} |
| RD_298927487397_000 | computation | Reference Data From Materials Project: {formula:Si2Ru,spaceGroup:Cmce,id:mp-569815} |
| RD_298936881171_000 | computation | CuTi in AFLOW crystal prototype A3B2_tI10_139_ae_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_298941328480_000 | computation | Reference Data From Materials Project: {formula:VCrO3,spaceGroup:P1,id:mp-770849} |
| RD_298949232415_000 | computation | Reference Data From Materials Project: {formula:SrPd3O4,spaceGroup:Pm-3n,id:mp-7561} |
| RD_298955121615_000 | computation | Reference Data From Materials Project: {formula:PNCl2,spaceGroup:P4_2/n,id:mp-648211} |
| RD_298955351420_000 | computation | Reference Data From Materials Project: {formula:LiNiP2O7,spaceGroup:P2_1/c,id:mp-32321} |
| RD_298956137478_000 | computation | Reference Data From Materials Project: {formula:AuF5,spaceGroup:Pbnm,id:mp-30103} |
| RD_299007471726_000 | computation | Reference Data From Materials Project: {formula:Rb2NbCl6,spaceGroup:Fm-3m,id:mp-571513} |
| RD_299070852696_000 | computation | Reference Data From Materials Project: {formula:Li2FeNi3O8,spaceGroup:C2/m,id:mp-762822} |
| RD_299083140816_000 | computation | Reference Data From Materials Project: {formula:Lu2Sn2O7,spaceGroup:Fd-3m,id:mp-15170} |
| RD_299101039680_000 | computation | Reference Data From Materials Project: {formula:Li2FeP3O10,spaceGroup:P2_1/c,id:mp-868386} |
| RD_299104575989_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3(BO3)4,spaceGroup:Pc,id:mp-767682} |
| RD_299114290463_000 | computation | Reference Data From Materials Project: {formula:Na2LiMnPCO7,spaceGroup:P1,id:mp-774266} |
| RD_299120188174_000 | computation | Reference Data From Materials Project: {formula:KNd(CO3)2,spaceGroup:Pn2_1m,id:mp-557940} |
| RD_299127178258_000 | computation | As in AFLOW crystal prototype A_oC8_64_f (Black Phosphorus). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_299134451583_000 | computation | Reference Data From Materials Project: {formula:NbFe3(PO4)6,spaceGroup:R3,id:mp-775868} |
| RD_299138446026_000 | computation | Reference Data From Materials Project: {formula:Pr7BP2O17,spaceGroup:P2_1/c,id:mp-554964} |
| RD_299138507699_000 | computation | Reference Data From Materials Project: {formula:Hg3(SCl)2,spaceGroup:I2_13,id:mp-23418} |
| RD_299149974517_000 | computation | Reference Data From Materials Project: {formula:Rb2CoF4,spaceGroup:I4/mmm,id:mp-559959} |
| RD_299150126011_000 | computation | Reference Data From Materials Project: {formula:K3Lu(SiO3)3,spaceGroup:Pn2_1m,id:mp-653861} |
| RD_299153985811_000 | computation | Reference Data From Materials Project: {formula:MnAlCu2,spaceGroup:Fm-3m,id:mp-3574} |
| RD_299163989515_000 | computation | Reference Data From Materials Project: {formula:CrSbO4,spaceGroup:Cmmm,id:mp-774944} |
| RD_299174108223_000 | computation | Reference Data From Materials Project: {formula:Pb2S(O2F)2,spaceGroup:C2/c,id:mp-557531} |
| RD_299180024645_000 | computation | Reference Data From Materials Project: {formula:La(GeRh)2,spaceGroup:I4/mmm,id:mp-4562} |
| RD_299199360088_000 | computation | Reference Data From Materials Project: {formula:Ga3Te3As,spaceGroup:Pm2_1n,id:mp-675954} |
| RD_299217217068_000 | computation | Reference Data From Materials Project: {formula:Sr3TaGa3(SiO7)2,spaceGroup:P321,id:mp-16136} |
| RD_299217536253_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 7 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_7atom_Si__TE_068603569207_000 and ClusterEnergyAndForces_7atom_Si__TE_068603569207_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_299220992253_000 | computation | Reference Data From Materials Project: {formula:NdSBr,spaceGroup:P2_1/c,id:mp-27180} |
| RD_299233820562_000 | computation | Reference Data From Materials Project: {formula:SiAs2,spaceGroup:Pa3,id:mp-21268} |
| RD_299257453930_000 | computation | Reference Data From Materials Project: {formula:Cs3Nd(PS4)2,spaceGroup:P2_1/c,id:mp-572442} |
| RD_299283632108_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:Pmc2_1,id:mp-768014} |
| RD_299291522352_000 | computation | Reference Data From Materials Project: {formula:CaSmCd2,spaceGroup:Fm-3m,id:mp-864620} |
| RD_299293700891_000 | computation | Reference Data From Materials Project: {formula:CaCeMg2,spaceGroup:Fm-3m,id:mp-862907} |
| RD_299303317602_000 | computation | Reference Data From Materials Project: {formula:Ho3SiCuSe7,spaceGroup:P6_3,id:mp-571468} |
| RD_299310659914_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2V3O12,spaceGroup:P2_1/c,id:mp-765660} |
| RD_299318867874_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_937562992766_000 and ClusterEnergyAndForces_5atom_Si__TE_937562992766_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_299320559832_000 | computation | Reference Data From Materials Project: {formula:Ti11Se4,spaceGroup:C2/m,id:mp-510285} |
| RD_299322561804_000 | computation | Reference Data From Materials Project: {formula:EuSn,spaceGroup:Cmcm,id:mp-567833} |
| RD_299332483736_000 | computation | Reference Data From Materials Project: {formula:TcRh3,spaceGroup:P6_3/mmc,id:mp-867352} |
| RD_299335652616_000 | computation | Reference Data From Materials Project: {formula:Cs3PSe4,spaceGroup:Pbnm,id:mp-583193} |
| RD_299342569811_000 | computation | Reference Data From Materials Project: {formula:Sr3Y2(GeO4)3,spaceGroup:Ia-3d,id:mp-15103} |
| RD_299351427280_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:Pbcn,id:mp-777875} |
| RD_299375680950_000 | computation | Reference Data From Materials Project: {formula:Li2CoO2,spaceGroup:P-3m1,id:mp-775097} |
| RD_299381216407_000 | computation | Reference Data From Materials Project: {formula:Hg9(AsO4)4,spaceGroup:R3c,id:mp-541164} |
| RD_299398011480_000 | computation | Reference Data From Materials Project: {formula:Si2Ni3,spaceGroup:Cmcm,id:mp-29667} |
| RD_299411686619_000 | computation | Reference Data From Materials Project: {formula:K2Hg(CN)4,spaceGroup:Fd-3m,id:mp-6051} |
| RD_299427073028_000 | computation | Reference Data From Materials Project: {formula:Ba8Nb7O24,spaceGroup:P3m1,id:mp-780569} |
| RD_299433139583_000 | computation | Reference Data From Materials Project: {formula:VCu3O4,spaceGroup:I-42m,id:mp-510657} |
| RD_299433536906_000 | computation | Reference Data From Materials Project: {formula:H2Ru6C18SO20,spaceGroup:P-1,id:mp-720807} |
| RD_299453549485_000 | computation | Reference Data From Materials Project: {formula:Na4IrO4,spaceGroup:I4/m,id:mp-28698} |
| RD_299465293623_000 | computation | Reference Data From Materials Project: {formula:AlCo,spaceGroup:Pm-3m,id:mp-284} |
| RD_299466501160_000 | computation | Reference Data From Materials Project: {formula:CaSi4CuO10,spaceGroup:P4/ncc,id:mp-6189} |
| RD_299472932382_000 | computation | Reference Data From Materials Project: {formula:LuPaOs2,spaceGroup:Fm-3m,id:mp-865608} |
| RD_299527222139_000 | computation | Reference Data From Materials Project: {formula:Ni7(P2O7)4,spaceGroup:C222_1,id:mp-779819} |
| RD_299541498965_000 | computation | Reference Data From Materials Project: {formula:KCrF4,spaceGroup:Pmnb,id:mp-559329} |
| RD_299541926157_000 | computation | Reference Data From Materials Project: {formula:Co2SbTe,spaceGroup:P-6m2,id:mp-675568} |
| RD_299550877472_000 | computation | Reference Data From Materials Project: {formula:Eu2GeO5,spaceGroup:P2_1/c,id:mp-648448} |
| RD_299605257393_000 | computation | Reference Data From Materials Project: {formula:AlCr2O4,spaceGroup:Fd-3m,id:mp-773322} |
| RD_299607360864_000 | computation | Reference Data From Materials Project: {formula:ScSnPt,spaceGroup:P-62c,id:mp-18198} |
| RD_299607827955_000 | computation | Reference Data From Materials Project: {formula:DyMgCd2,spaceGroup:Fm-3m,id:mp-867773} |
| RD_299608956347_000 | computation | Reference Data From Materials Project: {formula:Mn3Mo2H34C22N16O5,spaceGroup:C2/c,id:mp-744919} |
| RD_299622155176_000 | computation | Reference Data From Materials Project: {formula:DySi,spaceGroup:Cmcm,id:mp-2620} |
| RD_299623148377_000 | computation | Reference Data From Materials Project: {formula:Li3(FeO2)5,spaceGroup:P-1,id:mp-762427} |
| RD_299645621854_000 | computation | Reference Data From Materials Project: {formula:AgCO3,spaceGroup:R-3c,id:mp-753176} |
| RD_299658009117_000 | computation | Reference Data From Materials Project: {formula:Ca(CdP)2,spaceGroup:P-3m1,id:mp-9570} |
| RD_299658124105_000 | computation | Reference Data From Materials Project: {formula:Ba7Sn3Se13,spaceGroup:Pbnm,id:mp-569754} |
| RD_299677575251_000 | computation | Reference Data From Materials Project: {formula:Pr3Co29(Si2B5)2,spaceGroup:P4/nmm,id:mp-16084} |
| RD_299687324384_000 | computation | Reference Data From Materials Project: {formula:Sb2(AuF6)3,spaceGroup:P2_1/c,id:mp-30109} |
| RD_299694376042_000 | computation | Reference Data From Materials Project: {formula:BH2OF3,spaceGroup:P2_1/c,id:mp-707009} |
| RD_299695053338_000 | computation | Reference Data From Materials Project: {formula:LuAs,spaceGroup:Fm-3m,id:mp-2017} |
| RD_299706453653_000 | computation | Reference Data From Materials Project: {formula:Na2U(MoO5)2,spaceGroup:P2_12_12_1,id:mp-567162} |
| RD_299721617211_000 | computation | Reference Data From Materials Project: {formula:CdAu,spaceGroup:Pmmb,id:mp-1404} |
| RD_299736446998_000 | computation | Reference Data From Materials Project: {formula:NpIr2,spaceGroup:Fd-3m,id:mp-2149} |
| RD_299747497676_000 | computation | Reference Data From Materials Project: {formula:LiDy2Br5,spaceGroup:C2/c,id:mp-29431} |
| RD_299762113877_000 | computation | Reference Data From Materials Project: {formula:LiP3W2O13,spaceGroup:P2_1,id:mp-763480} |
| RD_299800436131_000 | computation | Reference Data From Materials Project: {formula:RbTmO2,spaceGroup:R-3m,id:mp-7478} |
| RD_299822691410_000 | computation | Reference Data From Materials Project: {formula:Ho3CrB7,spaceGroup:Cmcm,id:mp-31046} |
| RD_299835669005_000 | computation | Reference Data From Materials Project: {formula:Te2Os,spaceGroup:Pa3,id:mp-2142} |
| RD_299852455139_000 | computation | Reference Data From Materials Project: {formula:AlCrNi2,spaceGroup:Fm-3m,id:mp-10885} |
| RD_299858961213_000 | computation | Reference Data From Materials Project: {formula:Ag,spaceGroup:P6_3/mmc,id:mp-10597} |
| RD_299891586349_000 | computation | Reference Data From Materials Project: {formula:NdFeSi2,spaceGroup:Cmcm,id:mp-4196} |
| RD_299893759840_000 | computation | Reference Data From Materials Project: {formula:Li2VF5,spaceGroup:Pnma,id:mp-777901} |
| RD_299895043419_000 | computation | Reference Data From Materials Project: {formula:ScAg(PSe3)2,spaceGroup:P-31c,id:mp-13383} |
| RD_299904216908_000 | computation | Reference Data From Materials Project: {formula:CaInAu2,spaceGroup:Fm-3m,id:mp-861960} |
| RD_299906521950_000 | computation | Reference Data From Materials Project: {formula:Nb3S4,spaceGroup:P6_3/m,id:mp-12627} |
| RD_299924461703_000 | computation | Reference Data From Materials Project: {formula:Li2W2O7,spaceGroup:P-1,id:mp-706504} |
| RD_299943750089_000 | computation | Reference Data From Materials Project: {formula:Sc4C3,spaceGroup:I-43d,id:mp-15661} |
| RD_299945279981_000 | computation | Reference Data From Materials Project: {formula:Ba4Ir3O10,spaceGroup:Cmce,id:mp-17689} |
| RD_299976709104_000 | computation | Reference Data From Materials Project: {formula:KCa4Si8H16O28F,spaceGroup:P4/mnc,id:mp-605239} |
| RD_300024616326_000 | computation | Reference Data From Materials Project: {formula:TiFe2Sn,spaceGroup:Fm-3m,id:mp-19963} |
| RD_300045554161_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:Pb2_1a,id:mp-763584} |
| RD_300057888011_000 | computation | Reference Data From Materials Project: {formula:Nd2C(NO)2,spaceGroup:P-3m1,id:mp-9498} |
| RD_300063568856_000 | computation | Reference Data From Materials Project: {formula:Li2SiN2,spaceGroup:Pbca,id:mp-684024} |
| RD_300066815648_000 | computation | Reference Data From Materials Project: {formula:FeP2O7,spaceGroup:Cc,id:mp-540440} |
| RD_300080715258_000 | computation | Reference Data From Materials Project: {formula:Li4CoO4,spaceGroup:Pc,id:mp-764688} |
| RD_300085105299_000 | computation | Reference Data From Materials Project: {formula:BaPbO3,spaceGroup:Pm-3m,id:mp-561598} |
| RD_300108946412_000 | computation | Reference Data From Materials Project: {formula:LiNd2Ir,spaceGroup:Fm-3m,id:mp-865808} |
| RD_300111591886_000 | computation | IRb in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_300129763257_000 | computation | Reference Data From Materials Project: {formula:Dy3(SiCu)4,spaceGroup:Immm,id:mp-12732} |
| RD_300132841656_000 | computation | Reference Data From Materials Project: {formula:YbInRh2,spaceGroup:Fm-3m,id:mp-865774} |
| RD_300139945595_000 | computation | AlLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_300144261166_000 | computation | Reference Data From Materials Project: {formula:Li2MnVP2(O4F)2,spaceGroup:P-1,id:mp-777203} |
| RD_300153236285_000 | computation | Reference Data From Materials Project: {formula:Mn(CoO2)2,spaceGroup:P1,id:mp-767807} |
| RD_300156924600_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:P2_1/c,id:mp-430} |
| RD_300160785793_000 | computation | Reference Data From Materials Project: {formula:Er5Al3Ni3Ge4,spaceGroup:Pmnm,id:mp-638521} |
| RD_300162400958_000 | computation | Reference Data From Materials Project: {formula:BeH8(NO5)2,spaceGroup:I-42d,id:mp-706913} |
| RD_300204275990_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_300214030801_000 | computation | Reference Data From Materials Project: {formula:Sr2AgPt,spaceGroup:Fm-3m,id:mp-867163} |
| RD_300228844352_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571592} |
| RD_300277774687_000 | computation | Reference Data From Materials Project: {formula:BaLaCuBO5,spaceGroup:P4bm,id:mp-14970} |
| RD_300291815384_000 | computation | Reference Data From Materials Project: {formula:PPdS,spaceGroup:Pbna,id:mp-7280} |
| RD_300298602164_000 | computation | Reference Data From Materials Project: {formula:MnH12C2NCl3O2,spaceGroup:C2/c,id:mp-743974} |
| RD_300299908414_000 | computation | Reference Data From Materials Project: {formula:PmNaTl2,spaceGroup:Fm-3m,id:mp-862949} |
| RD_300323872700_000 | computation | Reference Data From Materials Project: {formula:Mn3Nb2Co3O16,spaceGroup:Cm,id:mp-851279} |
| RD_300340119424_000 | computation | Reference Data From Materials Project: {formula:Tm4Zn5Ge6,spaceGroup:Cmc2_1,id:mp-16189} |
| RD_300363882118_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_244294684959_000 and ClusterEnergyAndForces_5atom_Si__TE_244294684959_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_300368763029_000 | computation | Reference Data From Materials Project: {formula:Sm3Si2S8I,spaceGroup:C2/c,id:mp-560356} |
| RD_300374483655_000 | computation | Reference Data From Materials Project: {formula:V10O9,spaceGroup:P-1,id:mp-705541} |
| RD_300404909638_000 | computation | Reference Data From Materials Project: {formula:Cs2KZrOF5,spaceGroup:I4mm,id:mp-40143} |
| RD_300426740629_000 | computation | Reference Data From Materials Project: {formula:Tm3AlC,spaceGroup:Pm-3m,id:mp-574239} |
| RD_300427976224_000 | computation | AsGa 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_300430683994_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763018} |
| RD_300458595297_000 | computation | Reference Data From Materials Project: {formula:Ac2ZnSi,spaceGroup:Fm-3m,id:mp-866289} |
| RD_300466617675_000 | computation | Reference Data From Materials Project: {formula:U(FeGe)2,spaceGroup:I4/mmm,id:mp-20602} |
| RD_300467978914_000 | computation | Reference Data From Materials Project: {formula:Ti2MnBe,spaceGroup:Fm-3m,id:mp-861958} |
| RD_300473758303_000 | computation | Reference Data From Materials Project: {formula:TiInRh2,spaceGroup:Fm-3m,id:mp-866170} |
| RD_300477622688_000 | computation | Reference Data From Materials Project: {formula:YN,spaceGroup:P6_3/mmc,id:mp-6913} |
| RD_300487686703_000 | computation | Reference Data From Materials Project: {formula:Na6Co2As(CO4)4,spaceGroup:Fd3,id:mp-771495} |
| RD_300495753297_000 | computation | Reference Data From Materials Project: {formula:KGe2(PO4)3,spaceGroup:R-3,id:mp-18203} |
| RD_300497897473_000 | computation | Reference Data From Materials Project: {formula:YbCuGe,spaceGroup:P6_3/mmc,id:mp-5111} |
| RD_300525263507_000 | computation | Reference Data From Materials Project: {formula:Zn5Co19O32,spaceGroup:R3m,id:mp-868324} |
| RD_300534428219_000 | computation | Reference Data From Materials Project: {formula:Sr3Li4Nb6O20,spaceGroup:P1,id:mp-766433} |
| RD_300534928229_000 | computation | Reference Data From Materials Project: {formula:H8N2O,spaceGroup:Pbnm,id:mp-625790} |
| RD_300552358549_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Er, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10752) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_300553771679_000 | computation | Reference Data From Materials Project: {formula:Sr2YReO6,spaceGroup:Fm-3m,id:mp-7889} |
| RD_300557429418_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_300573308709_000 | computation | Reference Data From Materials Project: {formula:RhPb2,spaceGroup:I4/mcm,id:mp-321} |
| RD_300579270339_000 | computation | CV in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_300591546037_000 | computation | Reference Data From Materials Project: {formula:CoN,spaceGroup:F-43m,id:mp-448} |
| RD_300607620636_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-7631} |
| RD_300642565223_000 | computation | Ni 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_300653165890_000 | computation | Reference Data From Materials Project: {formula:Zr3Al,spaceGroup:Pm-3m,id:mp-1471} |
| RD_300653860304_000 | computation | Reference Data From Materials Project: {formula:Be2Ag,spaceGroup:Fd-3m,id:mp-603} |
| RD_300664654650_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2/m,id:mp-18280} |
| RD_300679740028_000 | computation | Reference Data From Materials Project: {formula:Zr4In5Co2,spaceGroup:P2/m,id:mp-607475} |
| RD_300703489621_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_300714799499_000 | computation | Reference Data From Materials Project: {formula:CrPHO5,spaceGroup:P-1,id:mp-774136} |
| RD_300727802011_000 | computation | Reference Data From Materials Project: {formula:Dy2AlZn,spaceGroup:Fm-3m,id:mp-865159} |
| RD_300737499965_000 | computation | Reference Data From Materials Project: {formula:Li7Ti2P7O24,spaceGroup:P2/c,id:mp-757327} |
| RD_300738147578_000 | computation | Reference Data From Materials Project: {formula:Ce2U3O10,spaceGroup:C2/m,id:mp-773114} |
| RD_300752084267_000 | computation | Reference Data From Materials Project: {formula:GdCd,spaceGroup:Pm-3m,id:mp-1031} |
| RD_300783101795_000 | computation | Reference Data From Materials Project: {formula:Na3AsS3,spaceGroup:P2_13,id:mp-5830} |
| RD_300804810992_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_300807794791_000 | computation | Reference Data From Materials Project: {formula:MnSbPd,spaceGroup:F-43m,id:mp-4142} |
| RD_300822668043_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_300827394534_000 | computation | Reference Data From Materials Project: {formula:HfSiNi,spaceGroup:F-43m,id:mp-961686} |
| RD_300834492347_000 | computation | Reference Data From Materials Project: {formula:Th6Cd7,spaceGroup:Pmcb,id:mp-30499} |
| RD_300849545983_000 | computation | Reference Data From Materials Project: {formula:Ta2NiSe7,spaceGroup:C2/m,id:mp-541183} |
| RD_300851971295_000 | computation | Reference Data From Materials Project: {formula:Mn9FeO10,spaceGroup:C2/m,id:mp-765824} |
| RD_300868884978_000 | computation | Reference Data From Materials Project: {formula:K3Sm(PO4)2,spaceGroup:P2_1/m,id:mp-18019} |
| RD_300879591755_000 | computation | Reference Data From Materials Project: {formula:Na4SnSe4,spaceGroup:P-42_1c,id:mp-28768} |
| RD_300902595454_000 | computation | Reference Data From Materials Project: {formula:NpSe,spaceGroup:Fm-3m,id:mp-627} |
| RD_300906932402_000 | computation | Reference Data From Materials Project: {formula:Eu5Si3O12F,spaceGroup:P6_3/m,id:mp-558207} |
| RD_300909438380_000 | computation | Reference Data From Materials Project: {formula:Cs6Fe2O5,spaceGroup:C2/m,id:mp-541385} |
| RD_300926557776_000 | computation | Reference Data From Materials Project: {formula:Sb16Cl4O21,spaceGroup:P1,id:mp-867961} |
| RD_300963531265_000 | computation | AlNi in AFLOW crystal prototype A3B2_hP5_164_ad_d (Al3Ni2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_300967461664_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3WO8,spaceGroup:P6_3mc,id:mp-775271} |
| RD_300971707321_000 | computation | Reference Data From Materials Project: {formula:Hf2CoRe,spaceGroup:Fm-3m,id:mp-864877} |
| RD_300981305668_000 | computation | Reference Data From Materials Project: {formula:Cs2Th(PS3)3,spaceGroup:P-1,id:mp-640389} |
| RD_300988661457_000 | computation | Reference Data From Materials Project: {formula:Na3Bi,spaceGroup:P6_3/mmc,id:mp-27838} |
| RD_300997594317_000 | computation | Reference Data From Materials Project: {formula:H5C3N5O,spaceGroup:P2_1/c,id:mp-774616} |
| RD_300997911605_000 | computation | Reference Data From Materials Project: {formula:Mg3As2,spaceGroup:P-3m1,id:mp-7891} |
| RD_301036912253_000 | computation | Reference Data From Materials Project: {formula:Sc5Bi3,spaceGroup:Pcmn,id:mp-607138} |
| RD_301073398492_000 | computation | Reference Data From Materials Project: {formula:U3Cu2S7,spaceGroup:P6_3,id:mp-619067} |
| RD_301075175224_000 | computation | Reference Data From Materials Project: {formula:Dy3SiCuS7,spaceGroup:P6_3,id:mp-557998} |
| RD_301081000554_000 | computation | Reference Data From Materials Project: {formula:Ti6Tl5AgSe27,spaceGroup:P31c,id:mp-570021} |
| RD_301096900745_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2(PO4)3,spaceGroup:P2_1,id:mp-778881} |
| RD_301105454954_000 | computation | Reference Data From Materials Project: {formula:Tb2CdS4,spaceGroup:I-42d,id:mp-34376} |
| RD_301136793415_000 | computation | Reference Data From Materials Project: {formula:Hg3(SF)2,spaceGroup:I2_13,id:mp-7580} |
| RD_301152437508_000 | computation | Reference Data From Materials Project: {formula:Mn3Sb,spaceGroup:Pm-3m,id:mp-1636} |
| RD_301175769206_000 | computation | Reference Data From Materials Project: {formula:PrNiSnH2,spaceGroup:P6_3/mmc,id:mp-510581} |
| RD_301190627838_000 | computation | Reference Data From Materials Project: {formula:K2Pd(NO3)4,spaceGroup:P2_1/c,id:mp-556518} |
| RD_301202120245_000 | computation | Reference Data From Materials Project: {formula:Mg3(Ni10B3)2,spaceGroup:Fm-3m,id:mp-10117} |
| RD_301207160145_000 | computation | Reference Data From Materials Project: {formula:YbMgCd2,spaceGroup:Fm-3m,id:mp-865661} |
| RD_301218956688_000 | computation | Reference Data From Materials Project: {formula:BaSrI4,spaceGroup:R-3m,id:mp-754852} |
| RD_301232690322_000 | computation | Reference Data From Materials Project: {formula:SrSi2,spaceGroup:P4_132,id:mp-14172} |
| RD_301259929359_000 | computation | Reference Data From Materials Project: {formula:TaCoSn2,spaceGroup:F-43m,id:mp-631635} |
| RD_301275714351_000 | computation | Reference Data From Materials Project: {formula:K5U2O4F9,spaceGroup:C2/c,id:mp-557888} |
| RD_301282897137_000 | computation | Reference Data From Materials Project: {formula:Dy5Mg24,spaceGroup:I-43m,id:mp-672670} |
| RD_301284252277_000 | computation | Reference Data From Materials Project: {formula:ZrAlNi,spaceGroup:P-62m,id:mp-5723} |
| RD_301285145820_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764624} |
| RD_301288029502_000 | computation | Reference Data From Materials Project: {formula:Rb2Sn(H2N)6,spaceGroup:P-3,id:mp-643359} |
| RD_301291640181_000 | computation | Reference Data From Materials Project: {formula:Gd2MgTl,spaceGroup:Fm-3m,id:mp-865316} |
| RD_301297947139_000 | computation | Reference Data From Materials Project: {formula:LiCo(CO3)2,spaceGroup:Cc,id:mp-764998} |
| RD_301304406992_000 | computation | Reference Data From Materials Project: {formula:NaSr4(BO3)3,spaceGroup:Ia-3d,id:mp-560768} |
| RD_301321317570_000 | computation | OV in AFLOW crystal prototype A3B2_cI80_206_e_ad (N2Zn3, ICSD #84918). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_301328993505_000 | computation | Reference Data From Materials Project: {formula:CuBr,spaceGroup:Fm-3m,id:mp-570354} |
| RD_301344210152_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)3,spaceGroup:Pmcn,id:mp-762486} |
| RD_301348564060_000 | computation | Reference Data From Materials Project: {formula:TaCo2,spaceGroup:P6_3/mmc,id:mp-570430} |
| RD_301420602498_000 | computation | HgTe 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_301422096490_000 | computation | OZn 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_301438674083_000 | computation | Reference Data From Materials Project: {formula:Ca10Pr4Cu24O41,spaceGroup:Cccm,id:mp-683950} |
| RD_301444495277_000 | computation | Reference Data From Materials Project: {formula:Tm2CdSe4,spaceGroup:Fd-3m,id:mp-14620} |
| RD_301457457206_000 | computation | Reference Data From Materials Project: {formula:Mg2SiO4,spaceGroup:P-3m1,id:mp-554663} |
| RD_301474195416_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2(SO4)3,spaceGroup:Pbcn,id:mp-778555} |
| RD_301475864584_000 | computation | Reference Data From Materials Project: {formula:Cu5P3O13,spaceGroup:P2_1/m,id:mp-26796} |
| RD_301485424456_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-762966} |
| RD_301505910705_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2Si2O9,spaceGroup:Pnca,id:mp-780790} |
| RD_301526224537_000 | computation | Reference Data From Materials Project: {formula:RbSb2C2O4F5,spaceGroup:P2_12_12_1,id:mp-560900} |
| RD_301548604527_000 | computation | V in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_301599325683_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_301650177081_000 | computation | Reference Data From Materials Project: {formula:K3P(W3O10)4,spaceGroup:Pn-3m,id:mp-579533} |
| RD_301668095693_000 | computation | Reference Data From Materials Project: {formula:Li3SbO3,spaceGroup:P2_13,id:mp-756908} |
| RD_301686323188_000 | computation | Reference Data From Materials Project: {formula:CsTaN2,spaceGroup:I-42d,id:mp-34293} |
| RD_301714019886_000 | computation | Reference Data From Materials Project: {formula:BaHf(PO4)2,spaceGroup:C2/m,id:mp-545548} |
| RD_301721529283_000 | computation | Reference Data From Materials Project: {formula:NdCu2,spaceGroup:Imma,id:mp-11852} |
| RD_301721543909_000 | computation | Reference Data From Materials Project: {formula:K2MnH4(SeO5)2,spaceGroup:P-1,id:mp-542385} |
| RD_301740377857_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:P2_1/c,id:mp-770558} |
| RD_301744533424_000 | computation | Reference Data From Materials Project: {formula:Cd7Te7Cl8O17,spaceGroup:Pbc2_1,id:mp-683967} |
| RD_301753951415_000 | computation | Reference Data From Materials Project: {formula:LiErSe2,spaceGroup:I4_1/amd,id:mp-35205} |
| RD_301755310481_000 | computation | MoPt in AFLOW crystal prototype AB2_oI6_71_a_e (MoPt2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_301760252787_000 | computation | Reference Data From Materials Project: {formula:Dy2C3,spaceGroup:I-43d,id:mp-2238} |
| RD_301767653167_000 | computation | AlTi in AFLOW crystal prototype AB3_hP8_194_c_h (Ni3Sn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_301770183746_000 | computation | Reference Data From Materials Project: {formula:TiSiRu2,spaceGroup:Fm-3m,id:mp-865681} |
| RD_301785825708_000 | computation | Reference Data From Materials Project: {formula:HfPt,spaceGroup:Pm-3m,id:mp-11455} |
| RD_301789370507_000 | computation | Reference Data From Materials Project: {formula:YPt3,spaceGroup:Pm-3m,id:mp-2403} |
| RD_301802537457_000 | computation | Reference Data From Materials Project: {formula:KRb2ZrOF5,spaceGroup:I4mm,id:mp-39542} |
| RD_301815078503_000 | computation | Reference Data From Materials Project: {formula:NaCrH22N6(Cl2O)2,spaceGroup:P2_12_12_1,id:mp-850503} |
| RD_301821874673_000 | computation | Reference Data From Materials Project: {formula:Ca2Bi2O5,spaceGroup:P-1,id:mp-28848} |
| RD_301832424431_000 | computation | PdTi 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_301869113240_000 | computation | Reference Data From Materials Project: {formula:CeAl4Ge2Au,spaceGroup:R-3m,id:mp-12017} |
| RD_301872412609_000 | computation | Reference Data From Materials Project: {formula:Li4Cr2Ni3Te3O16,spaceGroup:P1,id:mp-775071} |
| RD_301875694913_000 | computation | Reference Data From Materials Project: {formula:Yb(Na5Sn6)2,spaceGroup:I-43m,id:mp-18062} |
| RD_301876206571_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556280} |
| RD_301878138450_000 | computation | Reference Data From Materials Project: {formula:V2CoH4C4(NO3)2,spaceGroup:Pbnn,id:mp-603725} |
| RD_301892874664_000 | computation | Reference Data From Materials Project: {formula:K6Tl2Sb3,spaceGroup:C2/c,id:mp-30149} |
| RD_301895919831_000 | computation | Reference Data From Materials Project: {formula:Pm2CuOs,spaceGroup:Fm-3m,id:mp-863668} |
| RD_301906084998_000 | computation | Reference Data From Materials Project: {formula:Mn5Fe(PO4)6,spaceGroup:R3,id:mp-772374} |
| RD_301936707990_000 | computation | Reference Data From Materials Project: {formula:MnTl2GeTe4,spaceGroup:I-42m,id:mp-638590} |
| RD_301939290114_000 | computation | CO in AFLOW crystal prototype AB2_cP12_205_a_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_301947847048_000 | computation | CFe in AFLOW crystal prototype A3B7_hP20_186_c_b2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_301977122294_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-624417} |
| RD_301991610830_000 | computation | Reference Data From Materials Project: {formula:Mg5Pd2,spaceGroup:P6_3/mmc,id:mp-2406} |
| RD_302007095578_000 | computation | Reference Data From Materials Project: {formula:Ga2Pt,spaceGroup:Fm-3m,id:mp-22095} |
| RD_302007139730_000 | computation | Reference Data From Materials Project: {formula:TiZnH12(OF)6,spaceGroup:R-3,id:mp-685281} |
| RD_302015287950_000 | computation | Reference Data From Materials Project: {formula:NdOF,spaceGroup:F-43m,id:mp-35208} |
| RD_302041088237_000 | computation | Reference Data From Materials Project: {formula:Ca(LaS2)2,spaceGroup:I-42d,id:mp-35421} |
| RD_302043492634_000 | computation | Reference Data From Materials Project: {formula:S4IN3Cl2,spaceGroup:P2_1/c,id:mp-555435} |
| RD_302046947021_000 | computation | Reference Data From Materials Project: {formula:Li2FeO2F,spaceGroup:P-3m1,id:mp-781963} |
| RD_302050002337_000 | computation | Reference Data From Materials Project: {formula:Li5MgTi12O24,spaceGroup:P3m1,id:mp-767086} |
| RD_302050476498_000 | computation | Reference Data From Materials Project: {formula:CsLa(PO3)4,spaceGroup:P2_1,id:mp-559234} |
| RD_302050693788_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_302062026959_000 | computation | Reference Data From Materials Project: {formula:Mn3(O2F)2,spaceGroup:C2/m,id:mp-764090} |
| RD_302069343916_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_302072003820_000 | computation | Reference Data From Materials Project: {formula:Fe3Sn,spaceGroup:Pm-3m,id:mp-22461} |
| RD_302078501833_000 | computation | Reference Data From Materials Project: {formula:Cr2CdSe4,spaceGroup:Fd-3m,id:mp-22605} |
| RD_302082644879_000 | computation | Reference Data From Materials Project: {formula:DyB2C,spaceGroup:P4_2/mbc,id:mp-15644} |
| RD_302092194142_000 | computation | AlPd in AFLOW crystal prototype A3B5_oP16_55_ah_cgh (Rh5Ge3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_302099573849_000 | computation | Reference Data From Materials Project: {formula:LiAg2F4,spaceGroup:P2_1/c,id:mp-752565} |
| RD_302117031033_000 | computation | Reference Data From Materials Project: {formula:CeNiSb3,spaceGroup:Pcam,id:mp-579812} |
| RD_302123892919_000 | computation | Reference Data From Materials Project: {formula:Cs2MnSnTe4,spaceGroup:Fddd,id:mp-22235} |
| RD_302126820839_000 | computation | Reference Data From Materials Project: {formula:TmInRh2,spaceGroup:Fm-3m,id:mp-865211} |
| RD_302132387368_000 | computation | Pd 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_302167249061_000 | computation | Reference Data From Materials Project: {formula:LiAlVO4,spaceGroup:R-3,id:mp-770365} |
| RD_302184901673_000 | computation | Reference Data From Materials Project: {formula:NaNd(Si3O7)2,spaceGroup:Ibam,id:mp-560226} |
| RD_302215103226_000 | computation | Reference Data From Materials Project: {formula:Ba3(ClO)2,spaceGroup:Pbnm,id:mp-752715} |
| RD_302217228204_000 | computation | Reference Data From Materials Project: {formula:V2Zn2O7,spaceGroup:C2/m,id:mp-634381} |
| RD_302234999982_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3NiO8,spaceGroup:P-1,id:mp-770039} |
| RD_302240737235_000 | computation | Reference Data From Materials Project: {formula:NiSeO3,spaceGroup:Pbnm,id:mp-25095} |
| RD_302248803497_000 | computation | Reference Data From Materials Project: {formula:YbInRh,spaceGroup:Pmnb,id:mp-11102} |
| RD_302259764223_000 | computation | Reference Data From Materials Project: {formula:LiVPO5,spaceGroup:P2_1/c,id:mp-763544} |
| RD_302264310279_000 | computation | Reference Data From Materials Project: {formula:Na(SnO2)2,spaceGroup:Fd-3m,id:mp-756229} |
| RD_302280784820_000 | computation | Reference Data From Materials Project: {formula:Li8GeO6,spaceGroup:P6_3cm,id:mp-28548} |
| RD_302293249396_000 | computation | Reference Data From Materials Project: {formula:LuTc2W,spaceGroup:Fm-3m,id:mp-866124} |
| RD_302307621831_000 | computation | Reference Data From Materials Project: {formula:Sn2Au,spaceGroup:Pbca,id:mp-1462} |
| RD_302308204684_000 | computation | Reference Data From Materials Project: {formula:DyCoSi,spaceGroup:Pmnb,id:mp-19767} |
| RD_302351359118_000 | computation | Reference Data From Materials Project: {formula:TeSeS(NCl)2,spaceGroup:Pcab,id:mp-23650} |
| RD_302361298422_000 | computation | Reference Data From Materials Project: {formula:KGdCO3F2,spaceGroup:Fddd,id:mp-554005} |
| RD_302406364114_000 | computation | Reference Data From Materials Project: {formula:Ni3OF5,spaceGroup:Pm,id:mp-780213} |
| RD_302423448684_000 | computation | Reference Data From Materials Project: {formula:CaSiO3,spaceGroup:C2/c,id:mp-561086} |
| RD_302427823691_000 | computation | Reference Data From Materials Project: {formula:Mn11Si19,spaceGroup:P-4n2,id:mp-567968} |
| RD_302437513969_000 | computation | Reference Data From Materials Project: {formula:Sc2Si2O7,spaceGroup:Fd-3m,id:mp-7640} |
| RD_302439906601_000 | computation | Reference Data From Materials Project: {formula:PuCl3,spaceGroup:P6_3/m,id:mp-22918} |
| RD_302454606835_000 | computation | Reference Data From Materials Project: {formula:VH10SO10,spaceGroup:P2_1/c,id:mp-745140} |
| RD_302477200389_000 | computation | Reference Data From Materials Project: {formula:Gd2Sn2O7,spaceGroup:Fd-3m,id:mp-17064} |
| RD_302486926489_000 | computation | Reference Data From Materials Project: {formula:K2Mo3(AsO5)4,spaceGroup:C2/c,id:mp-565247} |
| RD_302498001786_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3NiO8,spaceGroup:R-3m,id:mp-775286} |
| RD_302514893832_000 | computation | Reference Data From Materials Project: {formula:SrP3,spaceGroup:C2/m,id:mp-569867} |
| RD_302521904169_000 | computation | Reference Data From Materials Project: {formula:Li4Fe5Sb3O16,spaceGroup:Cm,id:mp-770140} |
| RD_302524440717_000 | computation | Reference Data From Materials Project: {formula:Ce2CdSe4,spaceGroup:I-42d,id:mp-34175} |
| RD_302535826031_000 | computation | Reference Data From Materials Project: {formula:Nb3SiNi2,spaceGroup:Fd-3m,id:mp-540747} |
| RD_302547093152_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Ge3IO12,spaceGroup:P-43n,id:mp-23651} |
| RD_302569420907_000 | computation | Reference Data From Materials Project: {formula:Y2P4O13,spaceGroup:C222_1,id:mp-30321} |
| RD_302576873361_000 | computation | Reference Data From Materials Project: {formula:Lu2MgRu,spaceGroup:Fm-3m,id:mp-865318} |
| RD_302577082731_000 | computation | Reference Data From Materials Project: {formula:CaSi2,spaceGroup:P-3m1,id:mp-8372} |
| RD_302577713317_000 | computation | Reference Data From Materials Project: {formula:Rb2Hg3Te4,spaceGroup:Pcan,id:mp-29107} |
| RD_302597271108_000 | computation | NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_302610078200_000 | computation | Reference Data From Materials Project: {formula:Cs2Li2TiO4,spaceGroup:P-1,id:mp-8294} |
| RD_302619135521_000 | computation | Reference Data From Materials Project: {formula:Li2CoP2O7,spaceGroup:P-1,id:mp-761660} |
| RD_302622811777_000 | computation | Reference Data From Materials Project: {formula:KMnP,spaceGroup:P4/nmm,id:mp-20422} |
| RD_302623110963_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_463370982772_000 and ClusterEnergyAndForces_6atom_Si__TE_463370982772_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_302624720840_000 | computation | Reference Data From Materials Project: {formula:U2IrC2,spaceGroup:I4/mmm,id:mp-6940} |
| RD_302638032313_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Mn, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-8634) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_302682636739_000 | computation | CaMg in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_302685412814_000 | computation | Reference Data From Materials Project: {formula:CaMgSiO4,spaceGroup:Pcmn,id:mp-6493} |
| RD_302712648785_000 | computation | Reference Data From Materials Project: {formula:Cu2Te,spaceGroup:P6/mmm,id:mp-1861} |
| RD_302754009460_000 | computation | Reference Data From Materials Project: {formula:KSeO2F,spaceGroup:P2_1/m,id:mp-9205} |
| RD_302789009125_000 | computation | Reference Data From Materials Project: {formula:Mg30Al24Ag19,spaceGroup:Pm3,id:mp-570806} |
| RD_302806351823_000 | computation | Reference Data From Materials Project: {formula:Li12Mn5V3(PO4)12,spaceGroup:P1,id:mp-850892} |
| RD_302838761105_000 | computation | Reference Data From Materials Project: {formula:Ca2AsClO4,spaceGroup:Pbcm,id:mp-560595} |
| RD_302841326354_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Pb2_1a,id:mp-762799} |
| RD_302853077959_000 | computation | Reference Data From Materials Project: {formula:CsTmCl3,spaceGroup:Pm-3m,id:mp-579768} |
| RD_302853904620_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_302854425675_000 | computation | Reference Data From Materials Project: {formula:Er2AgRu,spaceGroup:Fm-3m,id:mp-862978} |
| RD_302889225213_000 | computation | OV in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_302903412562_000 | computation | Reference Data From Materials Project: {formula:Ca19Ag8N7,spaceGroup:Fm-3m,id:mp-5669} |
| RD_302912485799_000 | computation | Reference Data From Materials Project: {formula:Li8Mn3V(PO4)6,spaceGroup:P1,id:mp-770215} |
| RD_302920075392_000 | computation | Reference Data From Materials Project: {formula:Ti5Ga3,spaceGroup:P6_3/mcm,id:mp-30674} |
| RD_302923695219_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)4,spaceGroup:C2/c,id:mp-31824} |
| RD_302925499882_000 | computation | Reference Data From Materials Project: {formula:Pr(PRu)2,spaceGroup:I4/mmm,id:mp-570236} |
| RD_302944388397_000 | computation | Reference Data From Materials Project: {formula:BaAgBi,spaceGroup:P6_3/mmc,id:mp-30332} |
| RD_302949958377_000 | computation | Reference Data From Materials Project: {formula:CeVO4,spaceGroup:I4_1/amd,id:mp-19214} |
| RD_302950617445_000 | computation | Reference Data From Materials Project: {formula:Er6Ni2Sn,spaceGroup:Immm,id:mp-3816} |
| RD_302965782246_000 | computation | Reference Data From Materials Project: {formula:RbCuF3,spaceGroup:Pm-3m,id:mp-554601} |
| RD_302973037087_000 | computation | Reference Data From Materials Project: {formula:Li2Si4NiO10,spaceGroup:P2_1/c,id:mp-767891} |
| RD_302986814730_000 | computation | Reference Data From Materials Project: {formula:MnN,spaceGroup:Fm-3m,id:mp-6933} |
| RD_302987686596_000 | computation | Reference Data From Materials Project: {formula:Li3V(BO3)2,spaceGroup:P2_1/c,id:mp-772628} |
| RD_302992269077_000 | computation | Reference Data From Materials Project: {formula:KRb2RhF6,spaceGroup:Fm-3m,id:mp-14036} |
| RD_303008411747_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3O6,spaceGroup:P1,id:mp-762418} |
| RD_303030066028_000 | computation | Reference Data From Materials Project: {formula:Y11Tm5O24,spaceGroup:P1,id:mp-766009} |
| RD_303042385580_000 | computation | Reference Data From Materials Project: {formula:Pr2Nb11O30,spaceGroup:P-62c,id:mp-557497} |
| RD_303046045655_000 | computation | Reference Data From Materials Project: {formula:Sr(Li2P)2,spaceGroup:R-3m,id:mp-570097} |
| RD_303046601274_000 | computation | Reference Data From Materials Project: {formula:In3(PO4)2,spaceGroup:I-43d,id:mp-28708} |
| RD_303058294126_000 | computation | Reference Data From Materials Project: {formula:Dy(SiRu)2,spaceGroup:I4/mmm,id:mp-4177} |
| RD_303062607606_000 | computation | Reference Data From Materials Project: {formula:Ge3Pt2,spaceGroup:Pmcn,id:mp-571640} |
| RD_303064187815_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:C2/m,id:mp-755368} |
| RD_303077084590_000 | computation | Reference Data From Materials Project: {formula:DyBr2,spaceGroup:P4_2/mnm,id:mp-864986} |
| RD_303085725150_000 | computation | Reference Data From Materials Project: {formula:YZr9O20,spaceGroup:P1,id:mp-675470} |
| RD_303124610418_000 | computation | Reference Data From Materials Project: {formula:Dy(SiRh)2,spaceGroup:I4/mmm,id:mp-2893} |
| RD_303128825538_000 | computation | Reference Data From Materials Project: {formula:SbOF,spaceGroup:P-42_1c,id:mp-753868} |
| RD_303135046324_000 | computation | Reference Data From Materials Project: {formula:Y4Ga2O9,spaceGroup:P2_1/c,id:mp-769481} |
| RD_303137456258_000 | computation | Reference Data From Materials Project: {formula:ThSi2,spaceGroup:P6/mmm,id:mp-7497} |
| RD_303152142593_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:Pc,id:mp-850250} |
| RD_303157629598_000 | computation | Reference Data From Materials Project: {formula:Cd(IO3)2,spaceGroup:P2_12_12_1,id:mp-27640} |
| RD_303160074773_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_744151501796_000 and ClusterEnergyAndForces_3atom_Si__TE_744151501796_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_303165986602_000 | computation | Reference Data From Materials Project: {formula:Li3Co3OF7,spaceGroup:Cc,id:mp-765761} |
| RD_303170584631_000 | computation | Reference Data From Materials Project: {formula:Li2GdIn,spaceGroup:Fm-3m,id:mp-865483} |
| RD_303172242979_000 | computation | Reference Data From Materials Project: {formula:Er2Sn2O7,spaceGroup:Fd-3m,id:mp-3688} |
| RD_303209140536_000 | computation | Reference Data From Materials Project: {formula:CuGeO3,spaceGroup:P2_1/c,id:mp-554874} |
| RD_303226610459_000 | computation | Reference Data From Materials Project: {formula:LiPt2,spaceGroup:Fd-3m,id:mp-30764} |
| RD_303230039037_000 | computation | AlNb in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_303240320475_000 | computation | Reference Data From Materials Project: {formula:Zr6Si7Ni16,spaceGroup:Fm-3m,id:mp-570166} |
| RD_303250614387_000 | computation | Reference Data From Materials Project: {formula:Ba5Fe5O14,spaceGroup:Cmcm,id:mp-556323} |
| RD_303268840368_000 | computation | Reference Data From Materials Project: {formula:NbOsPb,spaceGroup:F-43m,id:mp-631356} |
| RD_303282058860_000 | computation | Reference Data From Materials Project: {formula:La2Nb2N2O5,spaceGroup:P1,id:mp-778375} |
| RD_303283602452_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_303304288046_000 | computation | Reference Data From Materials Project: {formula:K5Li3Ti8(AsO5)8,spaceGroup:P1,id:mp-766047} |
| RD_303307353856_000 | computation | Reference Data From Materials Project: {formula:CrSb2H12(C2O)4,spaceGroup:C2/m,id:mp-743950} |
| RD_303312801110_000 | computation | Reference Data From Materials Project: {formula:Sm(ErS2)3,spaceGroup:P2_1/m,id:mp-13283} |
| RD_303320216718_000 | computation | Reference Data From Materials Project: {formula:Li2MnCr2O6,spaceGroup:Cmce,id:mp-775056} |
| RD_303334868427_000 | computation | Reference Data From Materials Project: {formula:YbBO3,spaceGroup:P6_3/mcm,id:mp-14237} |
| RD_303338435862_000 | computation | Reference Data From Materials Project: {formula:Ce7(GePd2)2,spaceGroup:P2_1/c,id:mp-683992} |
| RD_303355338872_000 | computation | Reference Data From Materials Project: {formula:Li3Cr3FeO8,spaceGroup:R-3m,id:mp-853144} |
| RD_303388038571_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_303392623869_000 | computation | Reference Data From Materials Project: {formula:CaTeO3,spaceGroup:P4_3,id:mp-560656} |
| RD_303400413672_000 | computation | Reference Data From Materials Project: {formula:AsSXe2(OF3)3,spaceGroup:P2_1/c,id:mp-560077} |
| RD_303404444935_000 | computation | Reference Data From Materials Project: {formula:Yb,spaceGroup:Im-3m,id:mp-71} |
| RD_303405753560_000 | computation | Reference Data From Materials Project: {formula:PrCdPd,spaceGroup:P-62m,id:mp-571641} |
| RD_303420227234_000 | computation | Reference Data From Materials Project: {formula:SbIF5,spaceGroup:P2_1/c,id:mp-23403} |
| RD_303429920845_000 | computation | Reference Data From Materials Project: {formula:Yb(FeP3)4,spaceGroup:Im3,id:mp-12956} |
| RD_303430385576_000 | computation | Reference Data From Materials Project: {formula:Cr2S3,spaceGroup:P3,id:mp-849083} |
| RD_303431804432_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_275147604418_000 and ClusterEnergyAndForces_6atom_Si__TE_275147604418_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_303439085337_000 | computation | Reference Data From Materials Project: {formula:Ce,spaceGroup:Fm-3m,id:mp-28} |
| RD_303440180267_000 | computation | Reference Data From Materials Project: {formula:TbRb2Ga(SiO3)4,spaceGroup:C2/c,id:mp-558318} |
| RD_303459378211_000 | computation | Reference Data From Materials Project: {formula:NaAlCdF6,spaceGroup:Pmcn,id:mp-555048} |
| RD_303460985571_000 | computation | Reference Data From Materials Project: {formula:TiSCl6O,spaceGroup:P2_1/c,id:mp-560517} |
| RD_303477441094_000 | computation | Reference Data From Materials Project: {formula:VO2F,spaceGroup:P-1,id:mp-779090} |
| RD_303481034447_000 | computation | Reference Data From Materials Project: {formula:Bi,spaceGroup:I4/mcm,id:mp-568087} |
| RD_303493489245_000 | computation | AlCo 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_303494759672_000 | computation | Reference Data From Materials Project: {formula:BaLiAlF6,spaceGroup:P2_1/c,id:mp-543044} |
| RD_303506457049_000 | computation | CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_303528857640_000 | computation | Reference Data From Materials Project: {formula:Li3Bi3(PO4)4,spaceGroup:P2_1/c,id:mp-759650} |
| RD_303531674472_000 | computation | Reference Data From Materials Project: {formula:DyAgSb2,spaceGroup:P4/nmm,id:mp-10965} |
| RD_303537601811_000 | computation | Reference Data From Materials Project: {formula:PrHg,spaceGroup:Pm-3m,id:mp-11469} |
| RD_303541968228_000 | computation | Reference Data From Materials Project: {formula:MgSiIr2,spaceGroup:Fm-3m,id:mp-866086} |
| RD_303557650049_000 | computation | Reference Data From Materials Project: {formula:NiPtF6,spaceGroup:R-3,id:mp-558838} |
| RD_303558368880_000 | computation | Reference Data From Materials Project: {formula:CoSiC4Cl3O4,spaceGroup:P2_1/c,id:mp-704362} |
| RD_303588506921_000 | computation | Reference Data From Materials Project: {formula:Fe4O7F,spaceGroup:Pc,id:mp-780855} |
| RD_303602284758_000 | computation | Reference Data From Materials Project: {formula:Ba3BAsO3,spaceGroup:P6_3/mmc,id:mp-9793} |
| RD_303613812777_000 | computation | Reference Data From Materials Project: {formula:Cr5(PO4)4,spaceGroup:P-1,id:mp-540446} |
| RD_303631821043_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pnm2_1,id:mp-553945} |
| RD_303650118368_000 | computation | Reference Data From Materials Project: {formula:BiB2O4F,spaceGroup:P3_2,id:mp-558753} |
| RD_303673934983_000 | computation | Reference Data From Materials Project: {formula:Ti3Cu2P6WO24,spaceGroup:R3,id:mp-763789} |
| RD_303679646001_000 | computation | Pb in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_303680821431_000 | computation | Reference Data From Materials Project: {formula:Li2SiCuO4,spaceGroup:P2_1/c,id:mp-765955} |
| RD_303681933827_000 | computation | Reference Data From Materials Project: {formula:Ca(H8O5)2,spaceGroup:P1,id:mp-626317} |
| RD_303687809970_000 | computation | Reference Data From Materials Project: {formula:Na2PtO3,spaceGroup:C2/c,id:mp-557450} |
| RD_303690351117_000 | computation | Reference Data From Materials Project: {formula:Mn2Nb,spaceGroup:P6_3/mmc,id:mp-12659} |
| RD_303694677088_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:Imcm,id:mp-38307} |
| RD_303706922593_000 | computation | Reference Data From Materials Project: {formula:BiSeClO3,spaceGroup:Pmcn,id:mp-556362} |
| RD_303717654601_000 | computation | Reference Data From Materials Project: {formula:U2Ni12As7,spaceGroup:P-6,id:mp-865508} |
| RD_303730362633_000 | computation | Reference Data From Materials Project: {formula:Li4CoNi3O8,spaceGroup:C2/m,id:mp-868358} |
| RD_303750036544_000 | computation | Reference Data From Materials Project: {formula:K2(ReS2)3,spaceGroup:C2/c,id:mp-541638} |
| RD_303783305032_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-764664} |
| RD_303790222756_000 | computation | Reference Data From Materials Project: {formula:TaTl(GeO3)3,spaceGroup:P-6c2,id:mp-540634} |
| RD_303820155084_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3SbO8,spaceGroup:P6_3mc,id:mp-774449} |
| RD_303831674649_000 | computation | Reference Data From Materials Project: {formula:Li3SiBiO5,spaceGroup:P2_1nb,id:mp-758245} |
| RD_303836234378_000 | computation | Reference Data From Materials Project: {formula:Zn3P2,spaceGroup:Pn-3m,id:mp-7846} |
| RD_303849030630_000 | computation | Reference Data From Materials Project: {formula:HfCuHg2,spaceGroup:F-43m,id:mp-30582} |
| RD_303850027615_000 | computation | Reference Data From Materials Project: {formula:Ca(H8O5)2,spaceGroup:P1,id:mp-626279} |
| RD_303850874451_000 | computation | Reference Data From Materials Project: {formula:LiCaAs,spaceGroup:F-43m,id:mp-961684} |
| RD_303864588461_000 | computation | Reference Data From Materials Project: {formula:Li34(Sb3S2)3,spaceGroup:I4/m,id:mp-767715} |
| RD_303878941370_000 | computation | Reference Data From Materials Project: {formula:Gd3(AlNi3)2,spaceGroup:Im-3m,id:mp-580327} |
| RD_303884673284_000 | computation | Reference Data From Materials Project: {formula:SnH8(NCl3)2,spaceGroup:Fm-3m,id:mp-23763} |
| RD_303888359033_000 | computation | Reference Data From Materials Project: {formula:TeCF3,spaceGroup:P2_1/c,id:mp-29429} |
| RD_303905411232_000 | computation | Reference Data From Materials Project: {formula:TeI4,spaceGroup:Pnam,id:mp-570884} |
| RD_303906172755_000 | computation | Reference Data From Materials Project: {formula:Mg3B(OF)3,spaceGroup:P6_3/m,id:mp-554542} |
| RD_303930286076_000 | computation | Reference Data From Materials Project: {formula:K2PtC4(BrN2)2,spaceGroup:P2_1/c,id:mp-568299} |
| RD_303956516624_000 | computation | Reference Data From Materials Project: {formula:LiMnO2,spaceGroup:C2/m,id:mp-775236} |
| RD_303972447378_000 | computation | Reference Data From Materials Project: {formula:YAl3,spaceGroup:Pm-3m,id:mp-11231} |
| RD_303978507777_000 | computation | Reference Data From Materials Project: {formula:AsRh2,spaceGroup:Fm-3m,id:mp-2302} |
| RD_303983163181_000 | computation | Reference Data From Materials Project: {formula:Sr(MgSb)2,spaceGroup:P-3m1,id:mp-9566} |
| RD_303992769905_000 | computation | Reference Data From Materials Project: {formula:Ga(MoS2)4,spaceGroup:R3m,id:mp-559694} |
| RD_304003107367_000 | computation | Reference Data From Materials Project: {formula:Fe6O5F7,spaceGroup:Cm,id:mp-778688} |
| RD_304007917259_000 | computation | Reference Data From Materials Project: {formula:Sb2H10C3NCl9,spaceGroup:P1,id:mp-677704} |
| RD_304017036599_000 | computation | Reference Data From Materials Project: {formula:LiBiF4,spaceGroup:I4_1/a,id:mp-28567} |
| RD_304029074070_000 | computation | Reference Data From Materials Project: {formula:HPbCSNO,spaceGroup:Pbnm,id:mp-643306} |
| RD_304044584551_000 | computation | Reference Data From Materials Project: {formula:Nb6Si7Ni16,spaceGroup:Fm-3m,id:mp-3640} |
| RD_304068718210_000 | computation | Reference Data From Materials Project: {formula:BaZnSO,spaceGroup:Ccmm,id:mp-548469} |
| RD_304102040935_000 | computation | Reference Data From Materials Project: {formula:PrSnPt,spaceGroup:P-62m,id:mp-20390} |
| RD_304147593504_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-773530} |
| RD_304156539601_000 | computation | Reference Data From Materials Project: {formula:Mn2Co3Ge,spaceGroup:P6_3/mmc,id:mp-22702} |
| RD_304159629842_000 | computation | Reference Data From Materials Project: {formula:AgAs(S8F3)2,spaceGroup:C2/c,id:mp-556837} |
| RD_304167079354_000 | computation | Reference Data From Materials Project: {formula:CoH22N7(ClO2)4,spaceGroup:P-1,id:mp-42392} |
| RD_304185909171_000 | computation | Reference Data From Materials Project: {formula:TaAgP4O13,spaceGroup:P2_12_12_1,id:mp-15750} |
| RD_304189252157_000 | computation | Reference Data From Materials Project: {formula:Rb5GeP3,spaceGroup:Pmnb,id:mp-17978} |
| RD_304216488331_000 | computation | Reference Data From Materials Project: {formula:UCr2O6,spaceGroup:P-31m,id:mp-24906} |
| RD_304251161438_000 | computation | Reference Data From Materials Project: {formula:Li2HgGe,spaceGroup:Fm-3m,id:mp-16341} |
| RD_304289459813_000 | computation | Reference Data From Materials Project: {formula:BaV6O11,spaceGroup:P6_3/mmc,id:mp-18891} |
| RD_304362819296_000 | computation | Reference Data From Materials Project: {formula:LiGa2Pt,spaceGroup:Fm-3m,id:mp-20363} |
| RD_304390468648_000 | computation | Reference Data From Materials Project: {formula:H12C4IN,spaceGroup:P4/nmm,id:mp-722329} |
| RD_304413341614_000 | computation | Reference Data From Materials Project: {formula:Co2RuO4,spaceGroup:Imma,id:mp-34586} |
| RD_304432438207_000 | computation | Reference Data From Materials Project: {formula:Lu2CdS4,spaceGroup:Fd-3m,id:mp-8269} |
| RD_304442192550_000 | computation | Reference Data From Materials Project: {formula:Tb5Ti5O17,spaceGroup:Pmn2_1,id:mp-850834} |
| RD_304443550773_000 | computation | Reference Data From Materials Project: {formula:Li2VOF5,spaceGroup:P3_1,id:mp-765925} |
| RD_304470809087_000 | computation | Reference Data From Materials Project: {formula:LiGaPdF6,spaceGroup:P-31c,id:mp-9245} |
| RD_304505584398_000 | computation | Reference Data From Materials Project: {formula:CdRe2(H2O5)2,spaceGroup:P-1,id:mp-707538} |
| RD_304515251042_000 | computation | Reference Data From Materials Project: {formula:V5P6WO24,spaceGroup:R3,id:mp-779848} |
| RD_304527945285_000 | computation | Reference Data From Materials Project: {formula:Li6Co3P8O29,spaceGroup:P1,id:mp-705373} |
| RD_304533087081_000 | computation | Reference Data From Materials Project: {formula:Ba2SbAu,spaceGroup:Fm-3m,id:mp-862631} |
| RD_304546901710_000 | computation | Reference Data From Materials Project: {formula:VTc,spaceGroup:Pm-3m,id:mp-2540} |
| RD_304553778265_000 | computation | Reference Data From Materials Project: {formula:MnNi2Sb,spaceGroup:Fm-3m,id:mp-5124} |
| RD_304560262638_000 | computation | Reference Data From Materials Project: {formula:NpNi2,spaceGroup:Fd-3m,id:mp-1532} |
| RD_304566793929_000 | computation | Reference Data From Materials Project: {formula:Ti3Nb2Cr(PO4)6,spaceGroup:R3,id:mp-776002} |
| RD_304585605444_000 | computation | Reference Data From Materials Project: {formula:EuCu5,spaceGroup:P6/mmm,id:mp-2066} |
| RD_304601673971_000 | computation | Reference Data From Materials Project: {formula:YH3(SO4)3,spaceGroup:Pcab,id:mp-24656} |
| RD_304603516621_000 | computation | Reference Data From Materials Project: {formula:BaMnFeF7,spaceGroup:P2_1/c,id:mp-554912} |
| RD_304610154046_000 | computation | Reference Data From Materials Project: {formula:CaP2(HO2)4,spaceGroup:P-1,id:mp-24361} |
| RD_304613218989_000 | computation | Reference Data From Materials Project: {formula:Tm3Sb,spaceGroup:P4_2/n,id:mp-17861} |
| RD_304625555507_000 | computation | Reference Data From Materials Project: {formula:KZnF3,spaceGroup:Pm-3m,id:mp-5878} |
| RD_304643070085_000 | computation | Reference Data From Materials Project: {formula:KH5O3,spaceGroup:C2,id:mp-676232} |
| RD_304673744396_000 | computation | Reference Data From Materials Project: {formula:LuMn5,spaceGroup:P6_3mc,id:mp-30770} |
| RD_304673906478_000 | computation | Reference Data From Materials Project: {formula:NdInAg2,spaceGroup:Fm-3m,id:mp-569768} |
| RD_304680837474_000 | computation | Reference Data From Materials Project: {formula:Rb6U5V2O23,spaceGroup:C2/c,id:mp-704193} |
| RD_304683640597_000 | computation | Reference Data From Materials Project: {formula:ReO3F,spaceGroup:P2/c,id:mp-573051} |
| RD_304685002205_000 | computation | Reference Data From Materials Project: {formula:Sm2Zr2O7,spaceGroup:P2_1,id:mp-772758} |
| RD_304705662894_000 | computation | Reference Data From Materials Project: {formula:BaZnCO3F2,spaceGroup:P6_3/m,id:mp-11166} |
| RD_304708130265_000 | computation | Reference Data From Materials Project: {formula:BaAlF5,spaceGroup:P2_1/c,id:mp-555144} |
| RD_304722519205_000 | computation | Reference Data From Materials Project: {formula:Li3Co3(Ge3O8)2,spaceGroup:P2_1,id:mp-774275} |
| RD_304730828718_000 | computation | Reference Data From Materials Project: {formula:NiO2,spaceGroup:P-3m1,id:mp-543096} |
| RD_304752420949_000 | computation | Reference Data From Materials Project: {formula:Hf(TeCl)6,spaceGroup:Pcam,id:mp-31305} |
| RD_304753277162_000 | computation | Reference Data From Materials Project: {formula:NaFeAsCO7,spaceGroup:P2_1,id:mp-773210} |
| RD_304758401405_000 | computation | Reference Data From Materials Project: {formula:NaLi3Fe4(SiO3)8,spaceGroup:P1,id:mp-775132} |
| RD_304804310855_000 | computation | Reference Data From Materials Project: {formula:YbTbHg2,spaceGroup:Fm-3m,id:mp-865254} |
| RD_304805431160_000 | computation | Reference Data From Materials Project: {formula:LaBPt2,spaceGroup:P6_222,id:mp-31052} |
| RD_304809467634_000 | computation | Reference Data From Materials Project: {formula:La3GaS5O,spaceGroup:Pmnb,id:mp-561076} |
| RD_304810285325_000 | computation | Reference Data From Materials Project: {formula:CrPt3,spaceGroup:Pm-3m,id:mp-2515} |
| RD_304811040257_000 | computation | Reference Data From Materials Project: {formula:Nd2Fe14C,spaceGroup:P4_2/mnm,id:mp-568729} |
| RD_304821008673_000 | computation | Reference Data From Materials Project: {formula:ZnB3Ir4,spaceGroup:Pmmm,id:mp-579677} |
| RD_304825850268_000 | computation | Reference Data From Materials Project: {formula:LiMn4(PO4)3,spaceGroup:Pccn,id:mp-849455} |
| RD_304836548840_000 | computation | Reference Data From Materials Project: {formula:TiPd3,spaceGroup:Pm-3m,id:mp-636328} |
| RD_304845283398_000 | computation | Reference Data From Materials Project: {formula:CuPO3,spaceGroup:R-3,id:mp-772255} |
| RD_304859176340_000 | computation | Reference Data From Materials Project: {formula:Sc2ZnGa,spaceGroup:Fm-3m,id:mp-867242} |
| RD_304866489047_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763775} |
| RD_304874293116_000 | computation | Reference Data From Materials Project: {formula:Li11Nb4(Ni3O8)3,spaceGroup:P1,id:mp-769524} |
| RD_304874945670_000 | computation | Reference Data From Materials Project: {formula:GdPPt,spaceGroup:P-6m2,id:mp-16340} |
| RD_304884973891_000 | computation | Reference Data From Materials Project: {formula:Ga,spaceGroup:I-43d,id:mp-569423} |
| RD_304887398180_000 | computation | Reference Data From Materials Project: {formula:TbMn2,spaceGroup:Fd-3m,id:mp-20075} |
| RD_304891362814_000 | computation | Reference Data From Materials Project: {formula:Na3H5(CO4)2,spaceGroup:C2/c,id:mp-23852} |
| RD_304919457966_000 | computation | Reference Data From Materials Project: {formula:CeP,spaceGroup:Fm-3m,id:mp-2154} |
| RD_304928128412_000 | computation | Reference Data From Materials Project: {formula:Ce(CuGe)2,spaceGroup:I4/mmm,id:mp-20173} |
| RD_304929784241_000 | computation | Reference Data From Materials Project: {formula:NiH10C2(N2O3)2,spaceGroup:C2/c,id:mp-745158} |
| RD_304936718396_000 | computation | Reference Data From Materials Project: {formula:Sr2CdIn,spaceGroup:Fm-3m,id:mp-862720} |
| RD_304938167564_000 | computation | Reference Data From Materials Project: {formula:Nb3Co3C,spaceGroup:Fd-3m,id:mp-505601} |
| RD_304947332244_000 | computation | Reference Data From Materials Project: {formula:Tl3GeTe3,spaceGroup:P-1,id:mp-17217} |
| RD_304948997380_000 | computation | AlFe in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_304952063038_000 | computation | Reference Data From Materials Project: {formula:Zr4Ni2O,spaceGroup:Fd-3m,id:mp-25780} |
| RD_304957595778_000 | computation | Reference Data From Materials Project: {formula:TbNiO3,spaceGroup:Pbnm,id:mp-769876} |
| RD_304961612110_000 | computation | Reference Data From Materials Project: {formula:AgHg,spaceGroup:P2_13,id:mp-758523} |
| RD_304991824793_000 | computation | Reference Data From Materials Project: {formula:ZrIr3,spaceGroup:Pm-3m,id:mp-1438} |
| RD_305002586965_000 | computation | Reference Data From Materials Project: {formula:Fe23B6,spaceGroup:Fm-3m,id:mp-542758} |
| RD_305002929335_000 | computation | Reference Data From Materials Project: {formula:Yb2TlCd,spaceGroup:Fm-3m,id:mp-864743} |
| RD_305004700997_000 | computation | Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:P2_1nm,id:mp-764742} |
| RD_305007256748_000 | computation | Reference Data From Materials Project: {formula:Mn4Be3Ge3SeO12,spaceGroup:P-43n,id:mp-25766} |
| RD_305040376159_000 | computation | CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_305047805291_000 | computation | Reference Data From Materials Project: {formula:Cu2H6C3N4O,spaceGroup:P2_1/c,id:mp-697660} |
| RD_305048936303_000 | computation | Reference Data From Materials Project: {formula:Ag3Sb,spaceGroup:Pmm2,id:mp-2273} |
| RD_305051531526_000 | computation | Reference Data From Materials Project: {formula:Li4Al3Ge3BrO12,spaceGroup:P-43n,id:mp-554733} |
| RD_305067212040_000 | computation | Reference Data From Materials Project: {formula:CaSO4,spaceGroup:Pmcn,id:mp-562260} |
| RD_305070528125_000 | computation | Reference Data From Materials Project: {formula:ErPaRu2,spaceGroup:Fm-3m,id:mp-867918} |
| RD_305077048521_000 | computation | Reference Data From Materials Project: {formula:Ba2Ti6N2O11,spaceGroup:Cm,id:mp-776466} |
| RD_305083881960_000 | computation | Reference Data From Materials Project: {formula:Rb2NaCrF6,spaceGroup:Fm-3m,id:mp-560936} |
| RD_305101144797_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Fe(BO3)8,spaceGroup:P1,id:mp-780298} |
| RD_305108407997_000 | computation | SZn in AFLOW crystal prototype AB_hP52_156_9a9b8c_9a9b8c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_305108923921_000 | computation | Reference Data From Materials Project: {formula:ZnAu,spaceGroup:Pm-3m,id:mp-1684} |
| RD_305112307947_000 | computation | Reference Data From Materials Project: {formula:Sr2Si,spaceGroup:P6_3/mmc,id:mp-13051} |
| RD_305154268285_000 | computation | Reference Data From Materials Project: {formula:NaMo6Br13,spaceGroup:P-1,id:mp-680472} |
| RD_305171368729_000 | computation | Reference Data From Materials Project: {formula:KNa2Li3Fe2(Si2O5)6,spaceGroup:P6/mcc,id:mp-19560} |
| RD_305176160735_000 | computation | Reference Data From Materials Project: {formula:LiNO3,spaceGroup:R-3c,id:mp-8180} |
| RD_305185889285_000 | computation | Reference Data From Materials Project: {formula:Li2CoCl4,spaceGroup:P1,id:mp-675247} |
| RD_305213543976_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_305221614090_000 | computation | Reference Data From Materials Project: {formula:Li2VF4,spaceGroup:Imcm,id:mp-764324} |
| RD_305230278209_000 | computation | Reference Data From Materials Project: {formula:TaSbRu,spaceGroup:F-43m,id:mp-31454} |
| RD_305232643962_000 | computation | Reference Data From Materials Project: {formula:Cs2NaFeF6,spaceGroup:Fm-3m,id:mp-556320} |
| RD_305237397425_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764598} |
| RD_305247315475_000 | computation | Reference Data From Materials Project: {formula:Li4CoO3F,spaceGroup:P1,id:mp-780117} |
| RD_305257183522_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556485} |
| RD_305263318319_000 | computation | Reference Data From Materials Project: {formula:Ho2TlCd,spaceGroup:Fm-3m,id:mp-861994} |
| RD_305294470386_000 | computation | Reference Data From Materials Project: {formula:ScGaCo2,spaceGroup:Fm-3m,id:mp-867915} |
| RD_305312721751_000 | computation | Reference Data From Materials Project: {formula:Li3V2(PO4)3,spaceGroup:Cc,id:mp-705293} |
| RD_305320723229_000 | computation | Reference Data From Materials Project: {formula:Li2Co3SbO8,spaceGroup:P4_332,id:mp-762045} |
| RD_305321144180_000 | computation | Reference Data From Materials Project: {formula:Li3Ti3(PO4)4,spaceGroup:P2_1,id:mp-758035} |
| RD_305328424720_000 | computation | Reference Data From Materials Project: {formula:Li3ScCl6,spaceGroup:C2,id:mp-686004} |
| RD_305336897751_000 | computation | Reference Data From Materials Project: {formula:CuB(CN)4,spaceGroup:P-43m,id:mp-13589} |
| RD_305343267472_000 | computation | Reference Data From Materials Project: {formula:Li6Br3N,spaceGroup:P2_1/c,id:mp-569085} |
| RD_305367513018_000 | computation | MgO in AFLOW crystal prototype AB2_cP12_205_a_c (binary oxide (R. Friedrich), ICSD #87178). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_305373129275_000 | computation | Reference Data From Materials Project: {formula:Nd3Ga5O12,spaceGroup:Ia-3d,id:mp-15239} |
| RD_305386965671_000 | computation | Reference Data From Materials Project: {formula:Ca5FePb3,spaceGroup:P6_3/mcm,id:mp-686764} |
| RD_305402542975_000 | computation | Reference Data From Materials Project: {formula:Li15Zr7(Cu3O14)2,spaceGroup:P1,id:mp-774800} |
| RD_305420679578_000 | computation | Reference Data From Materials Project: {formula:YbZn,spaceGroup:Fm-3m,id:mp-11577} |
| RD_305421970351_000 | computation | Reference Data From Materials Project: {formula:Ti2N2O,spaceGroup:P1,id:mp-776361} |
| RD_305425704470_000 | computation | Reference Data From Materials Project: {formula:CaMg(SiO)2,spaceGroup:C2/c,id:mp-554198} |
| RD_305436831678_000 | computation | Reference Data From Materials Project: {formula:Nd4Al2O9,spaceGroup:P2_1/c,id:mp-561084} |
| RD_305443842752_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_305449427794_000 | computation | Reference Data From Materials Project: {formula:Zn(Bi19O30)2,spaceGroup:P3,id:mp-773918} |
| RD_305452995692_000 | computation | Reference Data From Materials Project: {formula:Rb2SnBr6,spaceGroup:Fm-3m,id:mp-569028} |
| RD_305453138860_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3SnO8,spaceGroup:P6_3mc,id:mp-769749} |
| RD_305463674865_000 | computation | CoFe 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_305464417162_000 | computation | Reference Data From Materials Project: {formula:Cr2P3O10,spaceGroup:P2_1/m,id:mp-31635} |
| RD_305479289461_000 | computation | Reference Data From Materials Project: {formula:CaAl2,spaceGroup:Fd-3m,id:mp-2404} |
| RD_305480653766_000 | computation | Reference Data From Materials Project: {formula:Sr3ScRhO6,spaceGroup:R-3c,id:mp-18247} |
| RD_305486260295_000 | computation | Reference Data From Materials Project: {formula:Li2MnBr4,spaceGroup:Cmmm,id:mp-28250} |
| RD_305528405854_000 | computation | Reference Data From Materials Project: {formula:EuLi(PO3)4,spaceGroup:C2/c,id:mp-555486} |
| RD_305553722190_000 | computation | Reference Data From Materials Project: {formula:NiBTe,spaceGroup:F-43m,id:mp-631540} |
| RD_305555940979_000 | computation | Reference Data From Materials Project: {formula:Na2PHO3,spaceGroup:P2_1/c,id:mp-556699} |
| RD_305560242054_000 | computation | Reference Data From Materials Project: {formula:TePbO3,spaceGroup:P4_1,id:mp-555021} |
| RD_305570653906_000 | computation | Reference Data From Materials Project: {formula:TiO,spaceGroup:P-6m2,id:mp-755264} |
| RD_305653044551_000 | computation | OTi in AFLOW crystal prototype A2B_oP24_61_2c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_305683408710_000 | computation | Reference Data From Materials Project: {formula:Na24In5O15,spaceGroup:I-43m,id:mp-559023} |
| RD_305692496191_000 | computation | Reference Data From Materials Project: {formula:ZrSnIr,spaceGroup:P-62c,id:mp-607139} |
| RD_305692647764_000 | computation | Reference Data From Materials Project: {formula:K2Sm2As2Se9,spaceGroup:Pmnb,id:mp-571473} |
| RD_305713519458_000 | computation | Reference Data From Materials Project: {formula:PrRh2,spaceGroup:Fd-3m,id:mp-2529} |
| RD_305726595007_000 | computation | Reference Data From Materials Project: {formula:P2Pb8O13,spaceGroup:C2/m,id:mp-31069} |
| RD_305728804867_000 | computation | Reference Data From Materials Project: {formula:Mn7(PbO5)3,spaceGroup:Pbnm,id:mp-704327} |
| RD_305729002127_000 | computation | Reference Data From Materials Project: {formula:Cs3YF6,spaceGroup:I4/mmm,id:mp-7618} |
| RD_305733441575_000 | computation | Reference Data From Materials Project: {formula:BaNdMn2O5,spaceGroup:P4/mmm,id:mp-561634} |
| RD_305744027821_000 | computation | Reference Data From Materials Project: {formula:Cr3Rh,spaceGroup:Pm-3n,id:mp-958} |
| RD_305757192403_000 | computation | Reference Data From Materials Project: {formula:LiFe2OF5,spaceGroup:Pc,id:mp-779997} |
| RD_305772944387_000 | computation | Reference Data From Materials Project: {formula:TbCdRh2,spaceGroup:Fm-3m,id:mp-864615} |
| RD_305783778515_000 | computation | Reference Data From Materials Project: {formula:Ge,spaceGroup:P4_32_12,id:mp-137} |
| RD_305794230145_000 | computation | Reference Data From Materials Project: {formula:Lu2InAg,spaceGroup:Fm-3m,id:mp-865505} |
| RD_305798520801_000 | computation | OSi in AFLOW crystal prototype A2B_hP36_194_ghk_k. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_305806310008_000 | computation | Reference Data From Materials Project: {formula:Na3AsSe3,spaceGroup:P2_13,id:mp-8686} |
| RD_305809740626_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(PO4)3,spaceGroup:P1,id:mp-770223} |
| RD_305810806928_000 | computation | Reference Data From Materials Project: {formula:ZrO2,spaceGroup:I4_1/amd,id:mp-754403} |
| RD_305815982429_000 | computation | Reference Data From Materials Project: {formula:Ce(AlGa)2,spaceGroup:I4/mmm,id:mp-3303} |
| RD_305820646226_000 | computation | Reference Data From Materials Project: {formula:Li10Mg7Cl24,spaceGroup:Cm,id:mp-530738} |
| RD_305841956776_000 | computation | Reference Data From Materials Project: {formula:LiTi(PO3)5,spaceGroup:P2_1/c,id:mp-684119} |
| RD_305842008436_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)4,spaceGroup:P2_1,id:mp-540423} |
| RD_305872064240_000 | computation | Reference Data From Materials Project: {formula:Sm3PbC,spaceGroup:Pm-3m,id:mp-19758} |
| RD_305891309520_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-775784} |
| RD_305912853819_000 | computation | Reference Data From Materials Project: {formula:Nd(MoO2)6,spaceGroup:I4/m,id:mp-565467} |
| RD_305950359060_000 | computation | Reference Data From Materials Project: {formula:MnO,spaceGroup:Fm-3m,id:mp-714882} |
| RD_305958757202_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3F8,spaceGroup:Pn2_1m,id:mp-776809} |
| RD_305961026866_000 | computation | Reference Data From Materials Project: {formula:Ca5Te3O14,spaceGroup:Cmce,id:mp-559210} |
| RD_305971802845_000 | computation | Reference Data From Materials Project: {formula:KTi3Si2P6O25,spaceGroup:P-31c,id:mp-541317} |
| RD_305979456781_000 | computation | Reference Data From Materials Project: {formula:Zn3Pd,spaceGroup:I4/mmm,id:mp-865357} |
| RD_305982527261_000 | computation | Reference Data From Materials Project: {formula:Li2ZnI4,spaceGroup:Pcmn,id:mp-23497} |
| RD_305984535605_000 | computation | Reference Data From Materials Project: {formula:Tm4Mn4Sn7,spaceGroup:I4/mmm,id:mp-570163} |
| RD_305992428955_000 | computation | Reference Data From Materials Project: {formula:Sc2Ti2O7,spaceGroup:P2_1,id:mp-780402} |
| RD_305995650554_000 | computation | Reference Data From Materials Project: {formula:Na2B4H20O17,spaceGroup:C2/c,id:mp-707151} |
| RD_306005089957_000 | computation | Reference Data From Materials Project: {formula:PrSmO2,spaceGroup:R-3m,id:mp-867735} |
| RD_306018640600_000 | computation | Reference Data From Materials Project: {formula:CuTeO4,spaceGroup:Imma,id:mp-770931} |
| RD_306059649458_000 | computation | Reference Data From Materials Project: {formula:Na5Li3V8O24,spaceGroup:C2,id:mp-775624} |
| RD_306102421555_000 | computation | Reference Data From Materials Project: {formula:Pr3MnAlS7,spaceGroup:P6_3,id:mp-867323} |
| RD_306114249001_000 | computation | Reference Data From Materials Project: {formula:K2Al2Sb3,spaceGroup:P2_1/c,id:mp-17886} |
| RD_306136807764_000 | computation | Reference Data From Materials Project: {formula:LiMnBO3,spaceGroup:P2_1/c,id:mp-769942} |
| RD_306145935940_000 | computation | Reference Data From Materials Project: {formula:Zn3N2,spaceGroup:Pmcn,id:mp-754553} |
| RD_306146831561_000 | computation | Reference Data From Materials Project: {formula:NbPd3,spaceGroup:Pnmm,id:mp-669692} |
| RD_306167436899_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Au, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-81) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_306177953027_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_306183593538_000 | computation | Reference Data From Materials Project: {formula:TaAgF6,spaceGroup:P4_2/mcm,id:mp-29993} |
| RD_306184963749_000 | computation | Reference Data From Materials Project: {formula:Gd2MgIn,spaceGroup:Fm-3m,id:mp-864748} |
| RD_306224582871_000 | computation | Reference Data From Materials Project: {formula:LaTiNO2,spaceGroup:P1,id:mp-754453} |
| RD_306228071705_000 | computation | Reference Data From Materials Project: {formula:Tl2TeO6,spaceGroup:P321,id:mp-18191} |
| RD_306236282486_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:P2_1,id:mp-781737} |
| RD_306237845026_000 | computation | Reference Data From Materials Project: {formula:Ba4Sb2O,spaceGroup:I4/mmm,id:mp-9774} |
| RD_306239890849_000 | computation | Reference Data From Materials Project: {formula:Ga8Cu3W2,spaceGroup:I-43d,id:mp-568017} |
| RD_306251919574_000 | computation | Reference Data From Materials Project: {formula:BaLiP,spaceGroup:P-6m2,id:mp-10615} |
| RD_306252175474_000 | computation | SZn in AFLOW crystal prototype AB_hR2_160_a_a (metal-oxide; Bi1O1, ICSD #30361). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_306267221062_000 | computation | Mn in AFLOW crystal prototype A_cI58_217_ac2g (alpha-Mn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_306267326636_000 | computation | Reference Data From Materials Project: {formula:Li7MnAs4,spaceGroup:C2/c,id:mp-675473} |
| RD_306269019036_000 | computation | Reference Data From Materials Project: {formula:BaNaSn,spaceGroup:F-43m,id:mp-962067} |
| RD_306276049958_000 | computation | Reference Data From Materials Project: {formula:CuHgSI,spaceGroup:P2_1nb,id:mp-542426} |
| RD_306291960870_000 | computation | Reference Data From Materials Project: {formula:Y,spaceGroup:P6_3/mmc,id:mp-112} |
| RD_306294173302_000 | computation | Reference Data From Materials Project: {formula:Sn2N2O,spaceGroup:P1,id:mp-777314} |
| RD_306295094083_000 | computation | Reference Data From Materials Project: {formula:LiFe2F9,spaceGroup:Cc,id:mp-776905} |
| RD_306297503469_000 | computation | Reference Data From Materials Project: {formula:Ba6Na2Mn2Ru2O17,spaceGroup:P6_3/mmc,id:mp-561784} |
| RD_306316811305_000 | computation | Reference Data From Materials Project: {formula:Ba2Y5Cl19,spaceGroup:P2_1/c,id:mp-768995} |
| RD_306328704611_000 | computation | Reference Data From Materials Project: {formula:KFe(SeO3)2,spaceGroup:Pmcn,id:mp-654225} |
| RD_306344576565_000 | computation | Reference Data From Materials Project: {formula:CsCoCl3,spaceGroup:P6_3/mmc,id:mp-504708} |
| RD_306347957500_000 | computation | Reference Data From Materials Project: {formula:NbSe2,spaceGroup:P-6m2,id:mp-571133} |
| RD_306364742218_000 | computation | Reference Data From Materials Project: {formula:Li4Bi2O5,spaceGroup:Pnna,id:mp-768988} |
| RD_306377862093_000 | computation | Reference Data From Materials Project: {formula:K2VCuS4,spaceGroup:Fddd,id:mp-15147} |
| RD_306390949635_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_306456492455_000 | computation | Reference Data From Materials Project: {formula:VOF2,spaceGroup:Cc,id:mp-779416} |
| RD_306473701425_000 | computation | Reference Data From Materials Project: {formula:NaLi2Sb,spaceGroup:Fm-3m,id:mp-5077} |
| RD_306487289239_000 | computation | Reference Data From Materials Project: {formula:LiSnAu,spaceGroup:P6_3/mmc,id:mp-11977} |
| RD_306492989257_000 | computation | Reference Data From Materials Project: {formula:K3SbS4,spaceGroup:Ccm2_1,id:mp-9781} |
| RD_306495172585_000 | computation | Reference Data From Materials Project: {formula:KTl2Bi,spaceGroup:Fm-3m,id:mp-866169} |
| RD_306496313923_000 | computation | Reference Data From Materials Project: {formula:Sr2Cu3O5,spaceGroup:Immm,id:mp-5700} |
| RD_306498633551_000 | computation | Reference Data From Materials Project: {formula:Er2CuPt,spaceGroup:Fm-3m,id:mp-862940} |
| RD_306517922756_000 | computation | Reference Data From Materials Project: {formula:LiV6O7F5,spaceGroup:P1,id:mp-777058} |
| RD_306518502379_000 | computation | Reference Data From Materials Project: {formula:KVPO5,spaceGroup:Pc2_1n,id:mp-19517} |
| RD_306540491873_000 | computation | Reference Data From Materials Project: {formula:Na3Sr7Ta3Ti7O30,spaceGroup:Pm,id:mp-40519} |
| RD_306545540764_000 | computation | Reference Data From Materials Project: {formula:V4NiS8,spaceGroup:C2/m,id:mp-696867} |
| RD_306546635311_000 | computation | Reference Data From Materials Project: {formula:CaRh2,spaceGroup:Fd-3m,id:mp-571262} |
| RD_306547180598_000 | computation | Reference Data From Materials Project: {formula:Rb4Nb11O30,spaceGroup:R-3m,id:mp-541806} |
| RD_306559563439_000 | computation | Reference Data From Materials Project: {formula:Lu4(B2O5)3,spaceGroup:C2/c,id:mp-771772} |
| RD_306570876896_000 | computation | Reference Data From Materials Project: {formula:LiNbVO4,spaceGroup:P4_322,id:mp-761817} |
| RD_306581258019_000 | computation | Reference Data From Materials Project: {formula:SrNd5S8,spaceGroup:I-4,id:mp-34680} |
| RD_306582849585_000 | computation | SZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_306598444373_000 | computation | Reference Data From Materials Project: {formula:In2GeB,spaceGroup:Fm-3m,id:mp-631527} |
| RD_306604087670_000 | computation | Reference Data From Materials Project: {formula:Eu3Sb5O12,spaceGroup:I-43m,id:mp-505043} |
| RD_306604434352_000 | computation | Reference Data From Materials Project: {formula:LiMnPHO5,spaceGroup:P-1,id:mp-769993} |
| RD_306612015382_000 | computation | Reference Data From Materials Project: {formula:Eu2Ru2O7,spaceGroup:Fd-3m,id:mp-637431} |
| RD_306617178744_000 | computation | Reference Data From Materials Project: {formula:Mn2PO5,spaceGroup:Pbnm,id:mp-770538} |
| RD_306620122919_000 | computation | Reference Data From Materials Project: {formula:Rb5SiAs3,spaceGroup:Pmnb,id:mp-17490} |
| RD_306620792820_000 | computation | Reference Data From Materials Project: {formula:LaTiAlPbO6,spaceGroup:Pmmb,id:mp-686726} |
| RD_306624588892_000 | computation | Reference Data From Materials Project: {formula:LiAgF2,spaceGroup:C2/c,id:mp-752525} |
| RD_306624895116_000 | computation | AlPt in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_306638274666_000 | computation | Reference Data From Materials Project: {formula:YN,spaceGroup:Fm-3m,id:mp-2114} |
| RD_306658230082_000 | computation | Reference Data From Materials Project: {formula:Tl3AsS3,spaceGroup:R3m,id:mp-9791} |
| RD_306675752675_000 | computation | Reference Data From Materials Project: {formula:K2U2MoO10,spaceGroup:P2_1/c,id:mp-704306} |
| RD_306701178407_000 | computation | Reference Data From Materials Project: {formula:Si3CCl8,spaceGroup:P-1,id:mp-28813} |
| RD_306701618997_000 | computation | Reference Data From Materials Project: {formula:TiNi(PO4)2,spaceGroup:R3,id:mp-761309} |
| RD_306712168771_000 | computation | Reference Data From Materials Project: {formula:ErAgGe,spaceGroup:P-62m,id:mp-570026} |
| RD_306735551558_000 | computation | Reference Data From Materials Project: {formula:MnSnPt,spaceGroup:F-43m,id:mp-21418} |
| RD_306736886810_000 | computation | Reference Data From Materials Project: {formula:LuInPd2,spaceGroup:Fm-3m,id:mp-12129} |
| RD_306740692297_000 | computation | Reference Data From Materials Project: {formula:TaSe2,spaceGroup:P6_3/mmc,id:mp-500} |
| RD_306742917767_000 | computation | Reference Data From Materials Project: {formula:BaTiF6,spaceGroup:R-3m,id:mp-8291} |
| RD_306765018849_000 | computation | Reference Data From Materials Project: {formula:Dy(CoSi)2,spaceGroup:I4/mmm,id:mp-5976} |
| RD_306769483850_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_306769638492_000 | computation | Reference Data From Materials Project: {formula:MgAs2(XeF8)2,spaceGroup:Pmcb,id:mp-556078} |
| RD_306773618082_000 | computation | Reference Data From Materials Project: {formula:Dy5Si3,spaceGroup:P6_3/mcm,id:mp-2836} |
| RD_306793588269_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:R3m,id:mp-624397} |
| RD_306794329283_000 | computation | Reference Data From Materials Project: {formula:GaAgS2,spaceGroup:Cc,id:mp-556916} |
| RD_306824414574_000 | computation | Reference Data From Materials Project: {formula:TiFeSn,spaceGroup:F-43m,id:mp-22589} |
| RD_306844836328_000 | computation | Reference Data From Materials Project: {formula:Cu3As,spaceGroup:I-43d,id:mp-1966} |
| RD_306845317241_000 | computation | Reference Data From Materials Project: {formula:Li2MnPO4F,spaceGroup:P1,id:mp-25562} |
| RD_306866304474_000 | computation | Reference Data From Materials Project: {formula:Li9Mn20O40,spaceGroup:P1,id:mp-690161} |
| RD_306867164030_000 | computation | Reference Data From Materials Project: {formula:HfCdCu2,spaceGroup:Fm-3m,id:mp-865164} |
| RD_306868416493_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:P1,id:mp-780308} |
| RD_306869357869_000 | computation | Reference Data From Materials Project: {formula:ErMg3,spaceGroup:Fm-3m,id:mp-862681} |
| RD_306870544280_000 | computation | Reference Data From Materials Project: {formula:Na2MnBSO7,spaceGroup:P2_1/m,id:mp-771504} |
| RD_306881027230_000 | computation | Reference Data From Materials Project: {formula:Pr10Se14O,spaceGroup:I4_1/acd,id:mp-560835} |
| RD_306931342314_000 | computation | Reference Data From Materials Project: {formula:GaSe,spaceGroup:P6_3/mmc,id:mp-568128} |
| RD_306937562120_000 | computation | Reference Data From Materials Project: {formula:K8V2(S2O9)3,spaceGroup:P2_1,id:mp-704408} |
| RD_306947886176_000 | computation | Reference Data From Materials Project: {formula:GdAu,spaceGroup:Pm-3m,id:mp-635426} |
| RD_306959797675_000 | computation | Reference Data From Materials Project: {formula:Li5Fe3(CoO5)2,spaceGroup:P-1,id:mp-761617} |
| RD_306966211221_000 | computation | Reference Data From Materials Project: {formula:PrB2Ru3,spaceGroup:P6/mmm,id:mp-5939} |
| RD_306971824342_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764541} |
| RD_306999611127_000 | computation | Reference Data From Materials Project: {formula:Dy3Sb5O12,spaceGroup:I-43m,id:mp-768638} |
| RD_307005863563_000 | computation | Reference Data From Materials Project: {formula:CrBi12Mo4PbO34,spaceGroup:P2/c,id:mp-642975} |
| RD_307013757145_000 | computation | Reference Data From Materials Project: {formula:Rb2HfF6,spaceGroup:P-3m1,id:mp-13947} |
| RD_307021488095_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Pb, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-20745) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_307035453955_000 | computation | Reference Data From Materials Project: {formula:Li2UBr6,spaceGroup:P-31c,id:mp-531472} |
| RD_307040497026_000 | computation | Reference Data From Materials Project: {formula:Bi5O7F,spaceGroup:Ibca,id:mp-760319} |
| RD_307056762730_000 | computation | Reference Data From Materials Project: {formula:SrFeO3,spaceGroup:Pm-3m,id:mp-510624} |
| RD_307062036156_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Cu, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-30) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_307086160851_000 | computation | Reference Data From Materials Project: {formula:Rb2LiNbS4,spaceGroup:P-1,id:mp-553962} |
| RD_307090358020_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_061320330510_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_061320330510_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_307096364938_000 | computation | Reference Data From Materials Project: {formula:Ce3GaBr3,spaceGroup:Pm-3m,id:mp-569898} |
| RD_307102887055_000 | computation | Reference Data From Materials Project: {formula:CdCu2GeSe4,spaceGroup:I-42m,id:mp-10967} |
| RD_307103205341_000 | computation | Reference Data From Materials Project: {formula:Li9Cu3P8O29,spaceGroup:P-3c1,id:mp-776035} |
| RD_307109910985_000 | computation | Reference Data From Materials Project: {formula:Na2MnO3,spaceGroup:Fddd,id:mp-764565} |
| RD_307114943193_000 | computation | Reference Data From Materials Project: {formula:SiRh,spaceGroup:P2_13,id:mp-1483} |
| RD_307124352147_000 | computation | Reference Data From Materials Project: {formula:CuH12N2(OF2)2,spaceGroup:P2_1/c,id:mp-850027} |
| RD_307127105389_000 | computation | Reference Data From Materials Project: {formula:CaPdF6,spaceGroup:R-3,id:mp-7922} |
| RD_307143510371_000 | computation | Reference Data From Materials Project: {formula:ZnAg2C4(SN)4,spaceGroup:C2/c,id:mp-559335} |
| RD_307144353244_000 | computation | Reference Data From Materials Project: {formula:La5Sn3Br,spaceGroup:P6_3/mcm,id:mp-569350} |
| RD_307161525666_000 | computation | Reference Data From Materials Project: {formula:Sr(H8O5)2,spaceGroup:Pc,id:mp-625803} |
| RD_307184481215_000 | computation | Reference Data From Materials Project: {formula:DyRh2,spaceGroup:Fd-3m,id:mp-1388} |
| RD_307201915231_000 | computation | Reference Data From Materials Project: {formula:YbSnRh,spaceGroup:P-62m,id:mp-11973} |
| RD_307249185737_000 | computation | Reference Data From Materials Project: {formula:Li15Si4,spaceGroup:I-43d,id:mp-569849} |
| RD_307254518870_000 | computation | Reference Data From Materials Project: {formula:TiCo2,spaceGroup:Fd-3m,id:mp-695} |
| RD_307258122578_000 | computation | MgZn in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_307268773796_000 | computation | Reference Data From Materials Project: {formula:TiInCu2,spaceGroup:Fm-3m,id:mp-22725} |
| RD_307309506965_000 | computation | Reference Data From Materials Project: {formula:Na2Ni4Mo4(HO4)5,spaceGroup:P-1,id:mp-744187} |
| RD_307314374777_000 | computation | OV in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_307319971221_000 | computation | Reference Data From Materials Project: {formula:UGaNi,spaceGroup:P-62m,id:mp-21320} |
| RD_307320925537_000 | computation | Reference Data From Materials Project: {formula:Ca3Al2O6,spaceGroup:Pm-3m,id:mp-640266} |
| RD_307338295986_000 | computation | Reference Data From Materials Project: {formula:B2Au,spaceGroup:P6/mmm,id:mp-10681} |
| RD_307371093568_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_820885425814_000 and ClusterEnergyAndForces_6atom_Si__TE_820885425814_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_307379616328_000 | computation | Reference Data From Materials Project: {formula:Li2VOF3,spaceGroup:C2/m,id:mp-765855} |
| RD_307385562045_000 | computation | Reference Data From Materials Project: {formula:AlInO3,spaceGroup:P6_3/mmc,id:mp-754157} |
| RD_307389611874_000 | computation | Reference Data From Materials Project: {formula:Sr2TaCrO6,spaceGroup:Fm-3m,id:mp-31624} |
| RD_307394046672_000 | computation | FLi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_307394124617_000 | computation | Reference Data From Materials Project: {formula:TaTl2AgS4,spaceGroup:P2_1/c,id:mp-558241} |
| RD_307399900944_000 | computation | Reference Data From Materials Project: {formula:Sn2ClF3,spaceGroup:P2_13,id:mp-29252} |
| RD_307400827904_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 7 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_7atom_Si__TE_188039496628_000 and ClusterEnergyAndForces_7atom_Si__TE_188039496628_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_307400860332_000 | computation | Reference Data From Materials Project: {formula:Sr2LiTl,spaceGroup:Fm-3m,id:mp-862746} |
| RD_307403522410_000 | computation | Reference Data From Materials Project: {formula:Fe3S4,spaceGroup:Fd-3m,id:mp-21515} |
| RD_307423114980_000 | computation | Reference Data From Materials Project: {formula:Ba4Y2Cu5O14,spaceGroup:Cm,id:mp-772817} |
| RD_307427187642_000 | computation | Reference Data From Materials Project: {formula:V3OF11,spaceGroup:P1,id:mp-765772} |
| RD_307442713005_000 | computation | Reference Data From Materials Project: {formula:SrCa2I6,spaceGroup:P321,id:mp-752695} |
| RD_307448195817_000 | computation | Reference Data From Materials Project: {formula:Na4Sn3O8,spaceGroup:P4_132,id:mp-530571} |
| RD_307454128202_000 | computation | Reference Data From Materials Project: {formula:Mn3OF5,spaceGroup:P2_1,id:mp-764044} |
| RD_307456513045_000 | computation | Reference Data From Materials Project: {formula:Nb3Si,spaceGroup:Pm-3n,id:mp-10229} |
| RD_307458596604_000 | computation | Reference Data From Materials Project: {formula:Sm4In21Pd10,spaceGroup:C2,id:mp-680615} |
| RD_307465343628_000 | computation | Reference Data From Materials Project: {formula:SrZr12B2I5Cl23,spaceGroup:Pc,id:mp-677002} |
| RD_307468328719_000 | computation | Reference Data From Materials Project: {formula:LiAg2Ge,spaceGroup:Fm-3m,id:mp-9472} |
| RD_307469023995_000 | computation | Reference Data From Materials Project: {formula:Ho6FeSb2,spaceGroup:P-62m,id:mp-4416} |
| RD_307485002476_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)2,spaceGroup:C2,id:mp-771576} |
| RD_307488774219_000 | computation | Reference Data From Materials Project: {formula:Li4TiS4,spaceGroup:I-42m,id:mp-867699} |
| RD_307497850014_000 | computation | Reference Data From Materials Project: {formula:HoIn,spaceGroup:Pm-3m,id:mp-30728} |
| RD_307503702285_000 | computation | Reference Data From Materials Project: {formula:NaV3P2O13,spaceGroup:P2_1cn,id:mp-776792} |
| RD_307510201391_000 | computation | Reference Data From Materials Project: {formula:Yb2LiRh,spaceGroup:Fm-3m,id:mp-864763} |
| RD_307538857910_000 | computation | Reference Data From Materials Project: {formula:PmTlAu2,spaceGroup:Fm-3m,id:mp-862965} |
| RD_307560051219_000 | computation | Reference Data From Materials Project: {formula:Co2OF3,spaceGroup:P1,id:mp-774380} |
| RD_307562605869_000 | computation | Reference Data From Materials Project: {formula:Fe4O3F5,spaceGroup:Cm,id:mp-850341} |
| RD_307587319316_000 | computation | Reference Data From Materials Project: {formula:MgFe(SiO3)2,spaceGroup:Pcab,id:mp-565256} |
| RD_307624643891_000 | computation | Reference Data From Materials Project: {formula:MgSbPt,spaceGroup:F-43m,id:mp-10184} |
| RD_307630946952_000 | computation | Reference Data From Materials Project: {formula:NaV(PO4)2,spaceGroup:P4_2nm,id:mp-779031} |
| RD_307634258977_000 | computation | Reference Data From Materials Project: {formula:KYTe2,spaceGroup:R-3m,id:mp-16763} |
| RD_307667845789_000 | computation | Reference Data From Materials Project: {formula:MnAlRh2,spaceGroup:Fm-3m,id:mp-10894} |
| RD_307671259417_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Sb5O16,spaceGroup:P1,id:mp-769870} |
| RD_307715333699_000 | computation | Reference Data From Materials Project: {formula:TmMn6(GaSn2)2,spaceGroup:P6/mmm,id:mp-6072} |
| RD_307732546625_000 | computation | Reference Data From Materials Project: {formula:NaTaO3,spaceGroup:Fd-3m,id:mp-754818} |
| RD_307757070367_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(SO4)2,spaceGroup:Pbca,id:mp-849220} |
| RD_307757711944_000 | computation | Reference Data From Materials Project: {formula:NaVO2,spaceGroup:R-3m,id:mp-19391} |
| RD_307775963733_000 | computation | Reference Data From Materials Project: {formula:Sr14MnSb11,spaceGroup:I4_1/acd,id:mp-567788} |
| RD_307776539384_000 | computation | Reference Data From Materials Project: {formula:GaCuSe2,spaceGroup:I4_1/amd,id:mp-38505} |
| RD_307797077354_000 | computation | Reference Data From Materials Project: {formula:LiFePH2O5,spaceGroup:Pna2_1,id:mp-851010} |
| RD_307797721409_000 | computation | Reference Data From Materials Project: {formula:Ce5Co19,spaceGroup:R-3m,id:mp-542327} |
| RD_307800316864_000 | computation | Reference Data From Materials Project: {formula:V2C,spaceGroup:Pcnb,id:mp-20648} |
| RD_307806331224_000 | computation | Reference Data From Materials Project: {formula:Tb2Al4NiGe2,spaceGroup:I4/mmm,id:mp-570138} |
| RD_307810880885_000 | computation | Reference Data From Materials Project: {formula:Yb2K2O3,spaceGroup:P2_1/c,id:mp-758068} |
| RD_307817247192_000 | computation | Reference Data From Materials Project: {formula:CrB,spaceGroup:Cmcm,id:mp-260} |
| RD_307834781667_000 | computation | Reference Data From Materials Project: {formula:TaI4,spaceGroup:P-1,id:mp-567537} |
| RD_307869305068_000 | computation | Reference Data From Materials Project: {formula:AlN,spaceGroup:P6_3mc,id:mp-661} |
| RD_307877430877_000 | computation | Ta in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_307913853747_000 | computation | Reference Data From Materials Project: {formula:Zr6Sb2Pt,spaceGroup:P-62m,id:mp-12972} |
| RD_307933601785_000 | computation | Reference Data From Materials Project: {formula:YCo4B,spaceGroup:P6/mmm,id:mp-10463} |
| RD_307958438646_000 | computation | Reference Data From Materials Project: {formula:HoTlPd,spaceGroup:P-62m,id:mp-30732} |
| RD_307982023316_000 | computation | Reference Data From Materials Project: {formula:Ti3TlN,spaceGroup:Pm-3m,id:mp-9964} |
| RD_307986143868_000 | computation | SZn in AFLOW crystal prototype AB_hP32_156_6a5b5c_6a5b5c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_307991261116_000 | computation | Reference Data From Materials Project: {formula:Tb3InC,spaceGroup:Pm-3m,id:mp-21392} |
| RD_308008250675_000 | computation | Reference Data From Materials Project: {formula:Er2TeO6,spaceGroup:P2_12_12_1,id:mp-774557} |
| RD_308042648922_000 | computation | Reference Data From Materials Project: {formula:CuAs4(H5O8)2,spaceGroup:P-1,id:mp-541087} |
| RD_308051810310_000 | computation | Reference Data From Materials Project: {formula:Mg5(AlSe4)2,spaceGroup:P1,id:mp-673834} |
| RD_308086721545_000 | computation | Reference Data From Materials Project: {formula:NaLa4I7N2,spaceGroup:Pc2_1n,id:mp-569580} |
| RD_308111830193_000 | computation | Reference Data From Materials Project: {formula:CdAg3,spaceGroup:P6_3/mmc,id:mp-865910} |
| RD_308123892388_000 | computation | Reference Data From Materials Project: {formula:NaHg2,spaceGroup:P6/mmm,id:mp-11466} |
| RD_308131451956_000 | computation | Reference Data From Materials Project: {formula:YbSmZn2,spaceGroup:Fm-3m,id:mp-865991} |
| RD_308140248703_000 | computation | Reference Data From Materials Project: {formula:H7ClO3,spaceGroup:Cc,id:mp-625151} |
| RD_308153724207_000 | computation | Reference Data From Materials Project: {formula:ZnPt3,spaceGroup:Pm-3m,id:mp-30856} |
| RD_308154954325_000 | computation | Reference Data From Materials Project: {formula:Ca6La4Ti5Cr5O30,spaceGroup:Pm,id:mp-738745} |
| RD_308161195706_000 | computation | Reference Data From Materials Project: {formula:Mn3Sb(PO4)6,spaceGroup:R3,id:mp-775275} |
| RD_308163539628_000 | computation | Reference Data From Materials Project: {formula:NbSnRh,spaceGroup:F-43m,id:mp-30796} |
| RD_308184948522_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Mn3Cu3O16,spaceGroup:P1,id:mp-781704} |
| RD_308186593915_000 | computation | Reference Data From Materials Project: {formula:SrFe3(P2O7)2,spaceGroup:P2_1/c,id:mp-24984} |
| RD_308194718635_000 | computation | Reference Data From Materials Project: {formula:RbZn13,spaceGroup:Fm-3c,id:mp-2504} |
| RD_308210835804_000 | computation | Reference Data From Materials Project: {formula:Rb(WO3)6,spaceGroup:Immm,id:mp-38637} |
| RD_308220789639_000 | computation | Reference Data From Materials Project: {formula:DyMnO3,spaceGroup:Pbnm,id:mp-25019} |
| RD_308251400717_000 | computation | Reference Data From Materials Project: {formula:Li4Fe5(P3O11)2,spaceGroup:P2_1/c,id:mp-31812} |
| RD_308285165165_000 | computation | Reference Data From Materials Project: {formula:Pd(Se3Br)2,spaceGroup:P-1,id:mp-568146} |
| RD_308297740611_000 | computation | Reference Data From Materials Project: {formula:Co2O3F,spaceGroup:C2/m,id:mp-780108} |
| RD_308325311130_000 | computation | Reference Data From Materials Project: {formula:V2O3,spaceGroup:C2/c,id:mp-715514} |
| RD_308339431938_000 | computation | Reference Data From Materials Project: {formula:Li2NiPO4F,spaceGroup:P1,id:mp-25605} |
| RD_308349534034_000 | computation | Reference Data From Materials Project: {formula:Zr2(Co7B2)3,spaceGroup:Fm-3m,id:mp-541854} |
| RD_308360549150_000 | computation | Reference Data From Materials Project: {formula:Ba3Ti2O7,spaceGroup:F2mm,id:mp-770118} |
| RD_308367376836_000 | computation | Reference Data From Materials Project: {formula:Sc2S3,spaceGroup:C2/m,id:mp-684969} |
| RD_308375037654_000 | computation | Reference Data From Materials Project: {formula:V(CO3)2,spaceGroup:R-3,id:mp-762227} |
| RD_308379383192_000 | computation | Reference Data From Materials Project: {formula:ZnH16C4S4(N5O3)2,spaceGroup:Pnaa,id:mp-706601} |
| RD_308382553714_000 | computation | Reference Data From Materials Project: {formula:Ta3Ga2,spaceGroup:P4/mbm,id:mp-16756} |
| RD_308410692643_000 | computation | MoS in AFLOW crystal prototype A2B3_mP10_11_2e_3e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_308426145230_000 | computation | Reference Data From Materials Project: {formula:Li3MnB6O13,spaceGroup:P2_12_12_1,id:mp-779068} |
| RD_308496860240_000 | computation | Reference Data From Materials Project: {formula:Cr14MoO24,spaceGroup:P-1,id:mp-691148} |
| RD_308510603485_000 | computation | Reference Data From Materials Project: {formula:Sm(SiIr)2,spaceGroup:I4/mmm,id:mp-12097} |
| RD_308512103988_000 | computation | Reference Data From Materials Project: {formula:K(CoSe)2,spaceGroup:I4/mmm,id:mp-4668} |
| RD_308527581328_000 | computation | Reference Data From Materials Project: {formula:Ba2GaP4HO14,spaceGroup:P-1,id:mp-758662} |
| RD_308583997852_000 | computation | Reference Data From Materials Project: {formula:Cd3As2,spaceGroup:I4_1/acd,id:mp-570634} |
| RD_308633949403_000 | computation | Reference Data From Materials Project: {formula:V2(OF)3,spaceGroup:P1,id:mp-763169} |
| RD_308673838181_000 | computation | Reference Data From Materials Project: {formula:Al17Mo4,spaceGroup:C2/c,id:mp-570651} |
| RD_308718990189_000 | computation | Reference Data From Materials Project: {formula:PrRh3C,spaceGroup:Pm-3m,id:mp-10708} |
| RD_308740142817_000 | computation | Reference Data From Materials Project: {formula:AgBi3S5,spaceGroup:C2/m,id:mp-23474} |
| RD_308747079307_000 | computation | Reference Data From Materials Project: {formula:AgCN3O2,spaceGroup:Pcmb,id:mp-560460} |
| RD_308755292888_000 | computation | Reference Data From Materials Project: {formula:MgGeIr2,spaceGroup:Fm-3m,id:mp-865160} |
| RD_308758457964_000 | computation | Reference Data From Materials Project: {formula:Ba2PrRuO6,spaceGroup:Fm-3m,id:mp-12912} |
| RD_308787540244_000 | computation | Reference Data From Materials Project: {formula:H6OF4,spaceGroup:P-1,id:mp-28003} |
| RD_308805582227_000 | computation | Reference Data From Materials Project: {formula:U6O11,spaceGroup:Cm,id:mp-761153} |
| RD_308814354322_000 | computation | Reference Data From Materials Project: {formula:K2MnO4,spaceGroup:Pmnb,id:mp-540761} |
| RD_308829464770_000 | computation | Reference Data From Materials Project: {formula:RbSO2F,spaceGroup:P2_1/m,id:mp-6384} |
| RD_308837254781_000 | computation | Reference Data From Materials Project: {formula:LiGeAu2,spaceGroup:Fm-3m,id:mp-861881} |
| RD_308840001315_000 | computation | Reference Data From Materials Project: {formula:NaFe4(MoO4)5,spaceGroup:P-1,id:mp-566375} |
| RD_308847061398_000 | computation | Reference Data From Materials Project: {formula:CrO3,spaceGroup:C2cm,id:mp-510421} |
| RD_308862612441_000 | computation | Reference Data From Materials Project: {formula:CaCu3(SnO3)4,spaceGroup:Im3,id:mp-18190} |
| RD_308902307390_000 | computation | Reference Data From Materials Project: {formula:La4Al2O9,spaceGroup:P2_1/c,id:mp-780409} |
| RD_308906926484_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3(PO4)4,spaceGroup:P-1,id:mp-762479} |
| RD_308918456063_000 | computation | Reference Data From Materials Project: {formula:Li5Mn5(SbO6)2,spaceGroup:C2,id:mp-773202} |
| RD_308921504508_000 | computation | Reference Data From Materials Project: {formula:K49Tl108,spaceGroup:Pm3,id:mp-640333} |
| RD_308926169235_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:P4_2/n,id:mp-776773} |
| RD_308927306913_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)4,spaceGroup:Pbcn,id:mp-540078} |
| RD_308945271289_000 | computation | Reference Data From Materials Project: {formula:TaTe4,spaceGroup:P4/ncc,id:mp-680259} |
| RD_308998583239_000 | computation | Reference Data From Materials Project: {formula:CaH4SO6,spaceGroup:C2/c,id:mp-753183} |
| RD_309014474098_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Cmcm,id:mp-765871} |
| RD_309032126942_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764546} |
| RD_309036513179_000 | computation | Reference Data From Materials Project: {formula:SrNb6O16,spaceGroup:C2mm,id:mp-14482} |
| RD_309040151290_000 | computation | Reference Data From Materials Project: {formula:Mg2Co12P7,spaceGroup:P-6,id:mp-10922} |
| RD_309041292480_000 | computation | Reference Data From Materials Project: {formula:Li2NiP2O7,spaceGroup:C2/c,id:mp-766754} |
| RD_309043436250_000 | computation | Reference Data From Materials Project: {formula:NaIn(WO4)2,spaceGroup:P2/c,id:mp-25649} |
| RD_309046053054_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3MnO8,spaceGroup:P6_3mc,id:mp-777480} |
| RD_309062850753_000 | computation | Reference Data From Materials Project: {formula:CeGeAu,spaceGroup:P6_3mc,id:mp-4219} |
| RD_309083870448_000 | computation | Reference Data From Materials Project: {formula:TaP2S2Cl5,spaceGroup:P2_1/c,id:mp-556728} |
| RD_309088694692_000 | computation | Reference Data From Materials Project: {formula:Fe9Cu3O16,spaceGroup:P-1,id:mp-705842} |
| RD_309101316977_000 | computation | Reference Data From Materials Project: {formula:Li2Al(BO2)5,spaceGroup:P2_1/c,id:mp-557177} |
| RD_309114907778_000 | computation | Reference Data From Materials Project: {formula:Na,spaceGroup:P6_3/mmc,id:mp-10172} |
| RD_309119366662_000 | computation | Reference Data From Materials Project: {formula:NaNbN2,spaceGroup:R-3m,id:mp-7017} |
| RD_309128367411_000 | computation | Reference Data From Materials Project: {formula:Pm2RuPd,spaceGroup:Fm-3m,id:mp-863741} |
| RD_309141699089_000 | computation | Reference Data From Materials Project: {formula:Rb6Ti2O7,spaceGroup:P-3,id:mp-753548} |
| RD_309144104292_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P-1,id:mp-769945} |
| RD_309146979475_000 | computation | Reference Data From Materials Project: {formula:W2C,spaceGroup:P-31m,id:mp-567397} |
| RD_309150662097_000 | computation | Reference Data From Materials Project: {formula:Li3MnO4,spaceGroup:Cmmm,id:mp-773369} |
| RD_309150994874_000 | computation | Reference Data From Materials Project: {formula:Gd2Zr2O7,spaceGroup:P1,id:mp-675571} |
| RD_309151266530_000 | computation | Reference Data From Materials Project: {formula:Yb4Ge3(O3F2)3,spaceGroup:Cmcm,id:mp-559611} |
| RD_309157265273_000 | computation | Reference Data From Materials Project: {formula:KBi6ClO9,spaceGroup:Ia-3d,id:mp-557071} |
| RD_309158441389_000 | computation | Reference Data From Materials Project: {formula:Zr3(Cu2Ge)2,spaceGroup:P-62m,id:mp-15985} |
| RD_309206488254_000 | computation | Reference Data From Materials Project: {formula:V2Ni(PO5)2,spaceGroup:P2_1/c,id:mp-566896} |
| RD_309210339580_000 | computation | Reference Data From Materials Project: {formula:LuHCl,spaceGroup:R-3m,id:mp-23896} |
| RD_309211251795_000 | computation | Reference Data From Materials Project: {formula:ZrSnPd,spaceGroup:F-43m,id:mp-961687} |
| RD_309217321514_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3SbO8,spaceGroup:R-3m,id:mp-774006} |
| RD_309221177458_000 | computation | Reference Data From Materials Project: {formula:NdCrO3,spaceGroup:Pm-3m,id:mp-19062} |
| RD_309260763525_000 | computation | Reference Data From Materials Project: {formula:MnPd3,spaceGroup:I4/mmm,id:mp-31138} |
| RD_309272540272_000 | computation | Reference Data From Materials Project: {formula:W3Br7,spaceGroup:Pn3,id:mp-28880} |
| RD_309280364602_000 | computation | Reference Data From Materials Project: {formula:MnNbSi,spaceGroup:P-62m,id:mp-7829} |
| RD_309334987878_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:R3m,id:mp-554405} |
| RD_309375243804_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2V3Cr3O16,spaceGroup:Cm,id:mp-773563} |
| RD_309382780448_000 | computation | Reference Data From Materials Project: {formula:TiPt3,spaceGroup:Pm-3m,id:mp-12107} |
| RD_309389094185_000 | computation | Reference Data From Materials Project: {formula:Cs2ZrF6,spaceGroup:P-3m1,id:mp-7903} |