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_483906598061_000 | computation | AlTi in AFLOW crystal prototype A2B_tI24_141_2e_e (Ga2Hf). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_483923962905_000 | computation | Reference Data From Materials Project: {formula:Li2VCl4,spaceGroup:Imma,id:mp-685606} |
| RD_483932625417_000 | computation | Reference Data From Materials Project: {formula:PaGaNi2,spaceGroup:Fm-3m,id:mp-861977} |
| RD_483941973121_000 | computation | Reference Data From Materials Project: {formula:Er3InN,spaceGroup:Pm-3m,id:mp-31058} |
| RD_483944795198_000 | computation | Reference Data From Materials Project: {formula:Li3VP3O11,spaceGroup:P-1,id:mp-763424} |
| RD_483961237968_000 | computation | Reference Data From Materials Project: {formula:La5NiPb3,spaceGroup:P6_3/mcm,id:mp-542804} |
| RD_483961486391_000 | computation | Reference Data From Materials Project: {formula:RbLaSiS4,spaceGroup:Pcmn,id:mp-18658} |
| RD_484005750402_000 | computation | Reference Data From Materials Project: {formula:La2CoO4,spaceGroup:I4/mmm,id:mp-561684} |
| RD_484009169898_000 | computation | Reference Data From Materials Project: {formula:Sb7Mo3,spaceGroup:Im-3m,id:mp-1521} |
| RD_484011768406_000 | computation | Reference Data From Materials Project: {formula:Na3VSiBO7,spaceGroup:P2_1/m,id:mp-771491} |
| RD_484031666848_000 | computation | Reference Data From Materials Project: {formula:Eu(Mo3S4)2,spaceGroup:R-3,id:mp-3627} |
| RD_484034878273_000 | computation | Reference Data From Materials Project: {formula:Na5Mn2P2(CO7)2,spaceGroup:P1,id:mp-769461} |
| RD_484050773165_000 | computation | Reference Data From Materials Project: {formula:Ba5Ta2Cl2O9,spaceGroup:P6_3/mmc,id:mp-559378} |
| RD_484071517703_000 | computation | Reference Data From Materials Project: {formula:H7NO6,spaceGroup:P2_12_12_1,id:mp-626066} |
| RD_484086411244_000 | computation | Reference Data From Materials Project: {formula:Al3Bi5I12,spaceGroup:Pcmn,id:mp-645326} |
| RD_484094080715_000 | computation | Reference Data From Materials Project: {formula:HoThTc2,spaceGroup:Fm-3m,id:mp-864626} |
| RD_484107670285_000 | computation | Reference Data From Materials Project: {formula:Be3Fe4Si3SO12,spaceGroup:R3c,id:mp-627398} |
| RD_484150663511_000 | computation | Reference Data From Materials Project: {formula:Ca5P3ClO12,spaceGroup:P6_3/m,id:mp-554236} |
| RD_484161444105_000 | computation | Reference Data From Materials Project: {formula:La9Mn10O30,spaceGroup:P-1,id:mp-705756} |
| RD_484163694980_000 | computation | Reference Data From Materials Project: {formula:ZnAs4(HO2)8,spaceGroup:P-1,id:mp-695793} |
| RD_484163940641_000 | computation | Reference Data From Materials Project: {formula:Ce3Sn,spaceGroup:Pm-3m,id:mp-20735} |
| RD_484168504156_000 | computation | Reference Data From Materials Project: {formula:Ho2OsPd,spaceGroup:Fm-3m,id:mp-863729} |
| RD_484186285882_000 | computation | Reference Data From Materials Project: {formula:Cs2AgF4,spaceGroup:I4/mmm,id:mp-13649} |
| RD_484188842313_000 | computation | Reference Data From Materials Project: {formula:Li3Co(NO2)6,spaceGroup:R-3m,id:mp-772317} |
| RD_484192165072_000 | computation | Sr in AFLOW crystal prototype A_tI8_140_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_484193061497_000 | computation | Reference Data From Materials Project: {formula:K2Pd(NO2)4,spaceGroup:P2_1/c,id:mp-644841} |
| RD_484203456176_000 | computation | NiTi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_484212071584_000 | computation | Reference Data From Materials Project: {formula:Lu3SnC,spaceGroup:Pm-3m,id:mp-10609} |
| RD_484222128545_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:R-3m,id:mp-763012} |
| RD_484283974418_000 | computation | Reference Data From Materials Project: {formula:Mg3P2(H22O15)2,spaceGroup:P-1,id:mp-706658} |
| RD_484340843183_000 | computation | FeSi in AFLOW crystal prototype AB2_oC48_64_df_2g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_484353898124_000 | computation | Reference Data From Materials Project: {formula:PbSO4,spaceGroup:Pmcn,id:mp-3472} |
| RD_484365354058_000 | computation | Reference Data From Materials Project: {formula:VSe,spaceGroup:P4/nmm,id:mp-604914} |
| RD_484367055454_000 | computation | Reference Data From Materials Project: {formula:Ca5As3,spaceGroup:P6_3/mcm,id:mp-10047} |
| RD_484379931620_000 | computation | Reference Data From Materials Project: {formula:Ce3(BN2)2,spaceGroup:Immm,id:mp-3603} |
| RD_484399193221_000 | computation | Reference Data From Materials Project: {formula:Sn2PClO4,spaceGroup:C2cm,id:mp-555836} |
| RD_484400690628_000 | computation | Reference Data From Materials Project: {formula:ErSnAu,spaceGroup:P6_3mc,id:mp-13303} |
| RD_484401887179_000 | computation | Reference Data From Materials Project: {formula:HIO4,spaceGroup:P2_1/c,id:mp-676362} |
| RD_484426243612_000 | computation | Reference Data From Materials Project: {formula:Mg4Ta2O9,spaceGroup:P-3c1,id:mp-17481} |
| RD_484437366631_000 | computation | Reference Data From Materials Project: {formula:HoAsPd,spaceGroup:Pmnb,id:mp-8952} |
| RD_484481764609_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:C2,id:mp-550320} |
| RD_484482902920_000 | computation | Reference Data From Materials Project: {formula:K4NbFe3(PO4)6,spaceGroup:P2_1,id:mp-743604} |
| RD_484483920134_000 | computation | Reference Data From Materials Project: {formula:TbLi4F8,spaceGroup:Pbnm,id:mp-505089} |
| RD_484500044886_000 | computation | Reference Data From Materials Project: {formula:Sc3InC,spaceGroup:Pm-3m,id:mp-8578} |
| RD_484501599434_000 | computation | Reference Data From Materials Project: {formula:Na2PtO2,spaceGroup:Immm,id:mp-22313} |
| RD_484506419309_000 | computation | Reference Data From Materials Project: {formula:Mn2TcO4,spaceGroup:Imma,id:mp-34263} |
| RD_484518879984_000 | computation | Reference Data From Materials Project: {formula:B2W,spaceGroup:P6_3/mmc,id:mp-569803} |
| RD_484521191189_000 | computation | Reference Data From Materials Project: {formula:NbPHO5,spaceGroup:P-1,id:mp-756508} |
| RD_484549203517_000 | computation | Reference Data From Materials Project: {formula:ScAl,spaceGroup:Pm-3m,id:mp-331} |
| RD_484567598648_000 | computation | Reference Data From Materials Project: {formula:Fe11Si5,spaceGroup:Pm-3m,id:mp-19800} |
| RD_484587867630_000 | computation | Reference Data From Materials Project: {formula:Ce3Pb,spaceGroup:Pm-3m,id:mp-570018} |
| RD_484593861533_000 | computation | Reference Data From Materials Project: {formula:PrF3,spaceGroup:P6_3/mcm,id:mp-17906} |
| RD_484617643006_000 | computation | Reference Data From Materials Project: {formula:Na4PH5Se3O16,spaceGroup:P1,id:mp-676527} |
| RD_484648927805_000 | computation | Reference Data From Materials Project: {formula:Ba2PrPtO6,spaceGroup:Fm-3m,id:mp-9319} |
| RD_484649429735_000 | computation | Reference Data From Materials Project: {formula:KMnO2,spaceGroup:C2/m,id:mp-25544} |
| RD_484698883915_000 | computation | Reference Data From Materials Project: {formula:K2LiMn2O4,spaceGroup:C2/c,id:mp-762634} |
| RD_484740719358_000 | computation | Reference Data From Materials Project: {formula:Ca51W12N56O3,spaceGroup:P-1,id:mp-578630} |
| RD_484740730925_000 | computation | Reference Data From Materials Project: {formula:ErSe2,spaceGroup:P4/nmm,id:mp-9978} |
| RD_484745116124_000 | computation | Ge in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_484751489419_000 | computation | Reference Data From Materials Project: {formula:AcMgCd2,spaceGroup:Fm-3m,id:mp-865979} |
| RD_484757811084_000 | computation | Reference Data From Materials Project: {formula:Nb2SnC,spaceGroup:P6_3/mmc,id:mp-5443} |
| RD_484775814374_000 | computation | Reference Data From Materials Project: {formula:LiCd,spaceGroup:Fd-3m,id:mp-1437} |
| RD_484794602189_000 | computation | Reference Data From Materials Project: {formula:Nb(FeGe)6,spaceGroup:P6/mmm,id:mp-19887} |
| RD_484799252293_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P-1,id:mp-778633} |
| RD_484811549201_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Pd, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-2) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_484816175822_000 | computation | Reference Data From Materials Project: {formula:Ac2CuIr,spaceGroup:Fm-3m,id:mp-861883} |
| RD_484816213494_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2(Si2O5)3,spaceGroup:Cmce,id:mp-761523} |
| RD_484822498862_000 | computation | Reference Data From Materials Project: {formula:PmCdPt2,spaceGroup:Fm-3m,id:mp-862897} |
| RD_484828056150_000 | computation | MnO in AFLOW crystal prototype AB2_tI24_87_h_2h (metal-oxide; Mn1O2, ICSD #20227). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_484829395761_000 | computation | Reference Data From Materials Project: {formula:Yb2SO2,spaceGroup:P6/mmm,id:mp-552694} |
| RD_484835235638_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Th, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-37) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_484839454851_000 | computation | Reference Data From Materials Project: {formula:Zn3B7BrO13,spaceGroup:Pca2_1,id:mp-659217} |
| RD_484859647474_000 | computation | Reference Data From Materials Project: {formula:As4S3,spaceGroup:Pmnb,id:mp-27543} |
| RD_484866807099_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P2_1/c,id:mp-762788} |
| RD_484880964793_000 | computation | Reference Data From Materials Project: {formula:TbS,spaceGroup:Fm-3m,id:mp-1610} |
| RD_484882006634_000 | computation | Reference Data From Materials Project: {formula:CeCu4Sn,spaceGroup:P2_12_12_1,id:mp-655580} |
| RD_484903221279_000 | computation | Reference Data From Materials Project: {formula:NbIr3,spaceGroup:Pm-3m,id:mp-1339} |
| RD_484905890020_000 | computation | Reference Data From Materials Project: {formula:CoAsSe,spaceGroup:Pbca,id:mp-505511} |
| RD_484912919788_000 | computation | Reference Data From Materials Project: {formula:TiTc2Sb,spaceGroup:Fm-3m,id:mp-865809} |
| RD_484926846887_000 | computation | Reference Data From Materials Project: {formula:Cd(AsO3)2,spaceGroup:P-31m,id:mp-7128} |
| RD_484935966331_000 | computation | Reference Data From Materials Project: {formula:TmTc2W,spaceGroup:Fm-3m,id:mp-865250} |
| RD_484938375413_000 | computation | Reference Data From Materials Project: {formula:Sm(HO)3,spaceGroup:P2_1/m,id:mp-625409} |
| RD_484964432200_000 | computation | Reference Data From Materials Project: {formula:NbZn2,spaceGroup:P6_3/mmc,id:mp-30798} |
| RD_484966917963_000 | computation | Reference Data From Materials Project: {formula:NiH2SeO5,spaceGroup:C2/c,id:mp-25600} |
| RD_484983931270_000 | computation | Reference Data From Materials Project: {formula:Rb3AgSn3Se8,spaceGroup:P4/nbm,id:mp-571164} |
| RD_484988836022_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:C2/m,id:mp-754812} |
| RD_484998571640_000 | computation | Reference Data From Materials Project: {formula:CoH8(ClO2)2,spaceGroup:P2_1/c,id:mp-746691} |
| RD_485003726570_000 | computation | Reference Data From Materials Project: {formula:Na2GeF6,spaceGroup:P-3m1,id:mp-17438} |
| RD_485015021119_000 | computation | Reference Data From Materials Project: {formula:SrPbO3,spaceGroup:Pbnm,id:mp-20489} |
| RD_485018717488_000 | computation | Reference Data From Materials Project: {formula:CoP2PbO7,spaceGroup:P2_1/c,id:mp-541467} |
| RD_485025467339_000 | computation | Reference Data From Materials Project: {formula:Ag3O,spaceGroup:P-31m,id:mp-27819} |
| RD_485041603104_000 | computation | Reference Data From Materials Project: {formula:InCl,spaceGroup:Ccmm,id:mp-571555} |
| RD_485068908235_000 | computation | Reference Data From Materials Project: {formula:LiFeF5,spaceGroup:Pnma,id:mp-776817} |
| RD_485087608856_000 | computation | Reference Data From Materials Project: {formula:ScCo2Sn,spaceGroup:Fm-3m,id:mp-3791} |
| RD_485090995418_000 | computation | Reference Data From Materials Project: {formula:SmHoMg2,spaceGroup:Fm-3m,id:mp-867130} |
| RD_485119761684_000 | computation | Reference Data From Materials Project: {formula:LiMnOF2,spaceGroup:P1,id:mp-764266} |
| RD_485155798254_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_069194514336_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_069194514336_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_485157705466_000 | computation | Reference Data From Materials Project: {formula:Li32Mn13Cr3O48,spaceGroup:P1,id:mp-779392} |
| RD_485161251331_000 | computation | CdS in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_485163200398_000 | computation | Reference Data From Materials Project: {formula:BrCl,spaceGroup:P6_3mc,id:mp-864928} |
| RD_485170672347_000 | computation | Reference Data From Materials Project: {formula:ZnP2H14C2(NO)6,spaceGroup:Fdd2,id:mp-757310} |
| RD_485180445385_000 | computation | Reference Data From Materials Project: {formula:NdMnGe,spaceGroup:P4/nmm,id:mp-20842} |
| RD_485181854735_000 | computation | Reference Data From Materials Project: {formula:TbI3,spaceGroup:P6_3/mmc,id:mp-867231} |
| RD_485206382543_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P2_1/c,id:mp-540123} |
| RD_485216486616_000 | computation | Reference Data From Materials Project: {formula:BaCr2O4,spaceGroup:Pnmm,id:mp-561864} |
| RD_485223005173_000 | computation | Reference Data From Materials Project: {formula:Nd2As4O9,spaceGroup:P-1,id:mp-555063} |
| RD_485225559298_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:P1,id:mp-850448} |
| RD_485226579625_000 | computation | Reference Data From Materials Project: {formula:Na3CrH14(C3O8)2,spaceGroup:P-1,id:mp-743988} |
| RD_485231434188_000 | computation | Reference Data From Materials Project: {formula:K2Si4O9,spaceGroup:P-1,id:mp-558603} |
| RD_485232162902_000 | computation | Reference Data From Materials Project: {formula:Si(PH2)4,spaceGroup:P2_1/c,id:mp-29549} |
| RD_485234969907_000 | computation | Reference Data From Materials Project: {formula:RbNa2Si17,spaceGroup:Fd-3m,id:mp-16836} |
| RD_485268414777_000 | computation | Reference Data From Materials Project: {formula:Mg13Al14,spaceGroup:Im-3m,id:mp-12766} |
| RD_485278496194_000 | computation | Reference Data From Materials Project: {formula:Li32Ti3Cr13O48,spaceGroup:P1,id:mp-777715} |
| RD_485283848923_000 | computation | Reference Data From Materials Project: {formula:Li5CrP2(O4F)2,spaceGroup:P3,id:mp-770679} |
| RD_485285273820_000 | computation | Reference Data From Materials Project: {formula:KNa2FeO3,spaceGroup:Pmnb,id:mp-541002} |
| RD_485297180818_000 | computation | Reference Data From Materials Project: {formula:Ca3ScCoO6,spaceGroup:R-3c,id:mp-645593} |
| RD_485303234995_000 | computation | Reference Data From Materials Project: {formula:K5Ag(NO)2,spaceGroup:P2_1,id:mp-643123} |
| RD_485335910609_000 | computation | Reference Data From Materials Project: {formula:LiZnGe,spaceGroup:P-6m2,id:mp-569788} |
| RD_485345153784_000 | computation | Reference Data From Materials Project: {formula:Ti45Se16,spaceGroup:P1,id:mp-680260} |
| RD_485349205167_000 | computation | Reference Data From Materials Project: {formula:Li(FeP)2,spaceGroup:I4/mmm,id:mp-758741} |
| RD_485370376461_000 | computation | Reference Data From Materials Project: {formula:CoO2,spaceGroup:P-3m1,id:mp-714976} |
| RD_485394678057_000 | computation | Reference Data From Materials Project: {formula:CaB3H5O8,spaceGroup:P2_1/c,id:mp-705495} |
| RD_485403995726_000 | computation | Reference Data From Materials Project: {formula:Ce(MgSi)2,spaceGroup:P4/mmm,id:mp-19865} |
| RD_485404241390_000 | computation | Reference Data From Materials Project: {formula:CaIn2,spaceGroup:P6_3/mmc,id:mp-21068} |
| RD_485409812200_000 | computation | Reference Data From Materials Project: {formula:Li2AgF3,spaceGroup:C2/c,id:mp-760580} |
| RD_485410222340_000 | computation | Reference Data From Materials Project: {formula:DyB2,spaceGroup:P6/mmm,id:mp-2057} |
| RD_485437490443_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3SnO8,spaceGroup:R-3m,id:mp-772741} |
| RD_485437565910_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3CrO8,spaceGroup:P-1,id:mp-780542} |
| RD_485452956344_000 | computation | Reference Data From Materials Project: {formula:Na6Fe2C4SO16,spaceGroup:Fd3,id:mp-25759} |
| RD_485457749311_000 | computation | Reference Data From Materials Project: {formula:Na2SiH16O11,spaceGroup:P2_1/c,id:mp-504605} |
| RD_485489322085_000 | computation | Reference Data From Materials Project: {formula:NaW6CCl18,spaceGroup:P6_3/m,id:mp-567182} |
| RD_485495465433_000 | computation | Reference Data From Materials Project: {formula:ZrGa2,spaceGroup:Cmmm,id:mp-30683} |
| RD_485504582880_000 | computation | Reference Data From Materials Project: {formula:Fe5(OF2)4,spaceGroup:Cmmm,id:mp-773760} |
| RD_485504806187_000 | computation | Reference Data From Materials Project: {formula:LiMg10AlH24,spaceGroup:P2,id:mp-571132} |
| RD_485544125642_000 | computation | Reference Data From Materials Project: {formula:Ti3AlC,spaceGroup:Pm-3m,id:mp-3271} |
| RD_485563761205_000 | computation | Reference Data From Materials Project: {formula:Th7Te12,spaceGroup:P-6,id:mp-9521} |
| RD_485565424588_000 | computation | Reference Data From Materials Project: {formula:BiPd3,spaceGroup:Pcmm,id:mp-30463} |
| RD_485571358246_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(SiO4)2,spaceGroup:Pc,id:mp-781591} |
| RD_485573897580_000 | computation | Reference Data From Materials Project: {formula:K3AlSe3,spaceGroup:P2_1/c,id:mp-18217} |
| RD_485596270734_000 | computation | Reference Data From Materials Project: {formula:KBi(PSe3)2,spaceGroup:P2_1/c,id:mp-569435} |
| RD_485608841428_000 | computation | Reference Data From Materials Project: {formula:CaAsPd,spaceGroup:Pnma,id:mp-28763} |
| RD_485611437335_000 | computation | Reference Data From Materials Project: {formula:Bi12Ir12O41,spaceGroup:P3m1,id:mp-685339} |
| RD_485632998564_000 | computation | Reference Data From Materials Project: {formula:Mn4O7F,spaceGroup:Pc,id:mp-782669} |
| RD_485646336173_000 | computation | Reference Data From Materials Project: {formula:CaH8(ClO2)2,spaceGroup:P-1,id:mp-721047} |
| RD_485650072516_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_485684408396_000 | computation | Reference Data From Materials Project: {formula:NaTl3(SO3)2,spaceGroup:P-3m1,id:mp-7853} |
| RD_485687854040_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3O8,spaceGroup:P6_3mc,id:mp-771745} |
| RD_485712516887_000 | computation | Reference Data From Materials Project: {formula:ZrRe2,spaceGroup:P6_3/mmc,id:mp-12109} |
| RD_485724214224_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_625158618029_000 and ClusterEnergyAndForces_5atom_Si__TE_625158618029_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_485757019422_000 | computation | Reference Data From Materials Project: {formula:YbInPd,spaceGroup:P-62m,id:mp-21499} |
| RD_485770521207_000 | computation | Reference Data From Materials Project: {formula:AlTl(MoO4)2,spaceGroup:P-3m1,id:mp-18733} |
| RD_485776447777_000 | computation | Reference Data From Materials Project: {formula:ZrZnCu2,spaceGroup:Fm-3m,id:mp-11366} |
| RD_485776775567_000 | computation | CdSe 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_485811343314_000 | computation | Reference Data From Materials Project: {formula:Li3Cr3(NiO6)2,spaceGroup:P2_1/c,id:mp-774301} |
| RD_485812903306_000 | computation | Reference Data From Materials Project: {formula:RbFeO2,spaceGroup:P4_12_12,id:mp-770272} |
| RD_485821803860_000 | computation | Reference Data From Materials Project: {formula:LiYHg2,spaceGroup:Fm-3m,id:mp-867810} |
| RD_485847608787_000 | computation | Reference Data From Materials Project: {formula:Ti(FeGe)6,spaceGroup:P6/mmm,id:mp-22130} |
| RD_485852668739_000 | computation | AlTi in AFLOW crystal prototype AB_tP2_123_a_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_485852902980_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_423953385754_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_423953385754_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_485867887812_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:P1,id:mp-779367} |
| RD_485925687838_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-776314} |
| RD_485932831732_000 | computation | Reference Data From Materials Project: {formula:Cs3Bi2,spaceGroup:C2/c,id:mp-574498} |
| RD_485933289694_000 | computation | Reference Data From Materials Project: {formula:Ba2Y(CuO2)3,spaceGroup:P4/mmm,id:mp-22215} |
| RD_485943253866_000 | computation | Reference Data From Materials Project: {formula:LuTa7O19,spaceGroup:P-6c2,id:mp-780049} |
| RD_485958934236_000 | computation | Reference Data From Materials Project: {formula:CoP2O7,spaceGroup:P2_1,id:mp-540494} |
| RD_485986065189_000 | computation | Reference Data From Materials Project: {formula:Sr4Cr3O9,spaceGroup:P3,id:mp-566516} |
| RD_486004521407_000 | computation | Reference Data From Materials Project: {formula:MnH8(NF3)2,spaceGroup:P6_3mc,id:mp-765326} |
| RD_486026307727_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6_222,id:mp-6922} |
| RD_486026741104_000 | computation | Reference Data From Materials Project: {formula:CrH9C6(S2O)3,spaceGroup:P2_1/c,id:mp-743958} |
| RD_486033862956_000 | computation | Reference Data From Materials Project: {formula:RbU2SbS8,spaceGroup:Cm,id:mp-559405} |
| RD_486057285302_000 | computation | Reference Data From Materials Project: {formula:CuHClO,spaceGroup:P2_1/c,id:mp-643743} |
| RD_486060019914_000 | computation | Reference Data From Materials Project: {formula:Fe3Cu2Sb(PO4)6,spaceGroup:R3,id:mp-776055} |
| RD_486070332820_000 | computation | Reference Data From Materials Project: {formula:Rb2ZnI3,spaceGroup:P2_1/m,id:mp-38177} |
| RD_486085446774_000 | computation | Reference Data From Materials Project: {formula:K2Al2B2O7,spaceGroup:P321,id:mp-560217} |
| RD_486088201799_000 | computation | Reference Data From Materials Project: {formula:RuXeF11,spaceGroup:Pcmn,id:mp-649601} |
| RD_486088366185_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_486099477910_000 | computation | Reference Data From Materials Project: {formula:PPbS3,spaceGroup:P2_1/c,id:mp-20199} |
| RD_486127054698_000 | computation | Reference Data From Materials Project: {formula:PuC,spaceGroup:Fm-3m,id:mp-280} |
| RD_486148764025_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3SbO8,spaceGroup:P4_332,id:mp-776833} |
| RD_486150754747_000 | computation | Reference Data From Materials Project: {formula:KLaS2,spaceGroup:R-3m,id:mp-15781} |
| RD_486158872031_000 | computation | Reference Data From Materials Project: {formula:Ba4LiNb3O12,spaceGroup:P6_3mc,id:mp-18274} |
| RD_486201354714_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2Co3Sb3O16,spaceGroup:P1,id:mp-764902} |
| RD_486222535537_000 | computation | Reference Data From Materials Project: {formula:CaSeO3,spaceGroup:P2_1/c,id:mp-557997} |
| RD_486237698624_000 | computation | Reference Data From Materials Project: {formula:Pb,spaceGroup:Fm-3m,id:mp-20483} |
| RD_486242650430_000 | computation | Reference Data From Materials Project: {formula:CeAl3,spaceGroup:P6_3/mmc,id:mp-567305} |
| RD_486252082513_000 | computation | Reference Data From Materials Project: {formula:K2Ag2SnSe4,spaceGroup:P2/c,id:mp-570887} |
| RD_486281034749_000 | computation | Reference Data From Materials Project: {formula:NiHgO2,spaceGroup:R-3m,id:mp-769933} |
| RD_486298389291_000 | computation | Reference Data From Materials Project: {formula:K(Zr3I7)4,spaceGroup:Cm2e,id:mp-685503} |
| RD_486299881165_000 | computation | Reference Data From Materials Project: {formula:LiVOF4,spaceGroup:P-1,id:mp-764198} |
| RD_486310491070_000 | computation | Reference Data From Materials Project: {formula:Mg3(Ni10P3)2,spaceGroup:Fm-3m,id:mp-14842} |
| RD_486313131278_000 | computation | Reference Data From Materials Project: {formula:BaGe2,spaceGroup:I4_1/amd,id:mp-2611} |
| RD_486322051825_000 | computation | Reference Data From Materials Project: {formula:MnAlPd2,spaceGroup:Fm-3m,id:mp-10891} |
| RD_486323445346_000 | computation | Reference Data From Materials Project: {formula:VBO3,spaceGroup:R-3c,id:mp-18946} |
| RD_486341311170_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P2_1,id:mp-775348} |
| RD_486373379411_000 | computation | BHf in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_486377412202_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-776335} |
| RD_486380416721_000 | computation | Reference Data From Materials Project: {formula:Ta5N6,spaceGroup:P6_3/mcm,id:mp-1642} |
| RD_486389833537_000 | computation | Reference Data From Materials Project: {formula:TlNO3,spaceGroup:P3_1,id:mp-557704} |
| RD_486400369516_000 | computation | Reference Data From Materials Project: {formula:GdZn,spaceGroup:Pm-3m,id:mp-2497} |
| RD_486407288417_000 | computation | Reference Data From Materials Project: {formula:SiCu2S3,spaceGroup:Cmc2_1,id:mp-9248} |
| RD_486412261254_000 | computation | Reference Data From Materials Project: {formula:AsSe3(ClF2)3,spaceGroup:P2_1/c,id:mp-23575} |
| RD_486421449877_000 | computation | Reference Data From Materials Project: {formula:LiTi(PO3)4,spaceGroup:P2_1,id:mp-758240} |
| RD_486422350012_000 | computation | Reference Data From Materials Project: {formula:Cs2TaS6,spaceGroup:P-3m1,id:mp-36254} |
| RD_486425638856_000 | computation | Reference Data From Materials Project: {formula:VAgHgO4,spaceGroup:C2,id:mp-18901} |
| RD_486435889958_000 | computation | Reference Data From Materials Project: {formula:La2CCl,spaceGroup:R-3m,id:mp-29404} |
| RD_486437501608_000 | computation | Reference Data From Materials Project: {formula:Mn5Pb(SO4)6,spaceGroup:P-3,id:mp-579561} |
| RD_486448407619_000 | computation | Reference Data From Materials Project: {formula:ZnSO4,spaceGroup:F-43m,id:mp-545756} |
| RD_486449680001_000 | computation | Reference Data From Materials Project: {formula:NdGaGe2O7,spaceGroup:P2_1/c,id:mp-559748} |
| RD_486452304931_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_486464779114_000 | computation | Reference Data From Materials Project: {formula:EuTl2,spaceGroup:P6_3/mmc,id:mp-30630} |
| RD_486468920977_000 | computation | HO in AFLOW crystal prototype A2B_oP36_19_6a_3a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_486475215071_000 | computation | Reference Data From Materials Project: {formula:Bi2O3,spaceGroup:P1,id:mp-684747} |
| RD_486513363342_000 | computation | Reference Data From Materials Project: {formula:Li7Ni5O12,spaceGroup:C2,id:mp-773266} |
| RD_486514156995_000 | computation | Reference Data From Materials Project: {formula:Sr5P3BrO12,spaceGroup:P6_3/m,id:mp-23141} |
| RD_486527664866_000 | computation | Reference Data From Materials Project: {formula:V2Ni(PO4)3,spaceGroup:R-3c,id:mp-774099} |
| RD_486544229343_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5Te3O16,spaceGroup:P1,id:mp-773469} |
| RD_486546643459_000 | computation | Reference Data From Materials Project: {formula:Rb2TeBr6,spaceGroup:Fm-3m,id:mp-23383} |
| RD_486547892509_000 | computation | Reference Data From Materials Project: {formula:BeW2Cl,spaceGroup:Fm-3m,id:mp-631535} |
| RD_486557856332_000 | computation | Reference Data From Materials Project: {formula:ScO,spaceGroup:Fm-3m,id:mp-644481} |
| RD_486564471608_000 | computation | Reference Data From Materials Project: {formula:Sc3NbO7,spaceGroup:P2/c,id:mp-676300} |
| RD_486625677126_000 | computation | Reference Data From Materials Project: {formula:BaMg2Al6(Si3O10)3,spaceGroup:P1,id:mp-694056} |
| RD_486626707114_000 | computation | Reference Data From Materials Project: {formula:Y4Zr3O12,spaceGroup:P-1,id:mp-675802} |
| RD_486630005401_000 | computation | Reference Data From Materials Project: {formula:CuS,spaceGroup:F-43m,id:mp-760381} |
| RD_486645704509_000 | computation | Reference Data From Materials Project: {formula:BaHo2ZnO5,spaceGroup:Pmcn,id:mp-6501} |
| RD_486655114002_000 | computation | Reference Data From Materials Project: {formula:AlP,spaceGroup:F-43m,id:mp-1550} |
| RD_486670745221_000 | computation | Reference Data From Materials Project: {formula:LiS,spaceGroup:Fm-3m,id:mp-32641} |
| RD_486675273485_000 | computation | Reference Data From Materials Project: {formula:AlCr2C,spaceGroup:P6_3/mmc,id:mp-9956} |
| RD_486686547474_000 | computation | Reference Data From Materials Project: {formula:CeZn3,spaceGroup:Ccmm,id:mp-640118} |
| RD_486687025528_000 | computation | Reference Data From Materials Project: {formula:LiZnP,spaceGroup:F-43m,id:mp-10182} |
| RD_486687370821_000 | computation | Reference Data From Materials Project: {formula:Li2Nb(PO4)2,spaceGroup:P2_1/c,id:mp-26721} |
| RD_486691105162_000 | computation | Reference Data From Materials Project: {formula:K4Bi2O5,spaceGroup:P-1,id:mp-29542} |
| RD_486709015381_000 | computation | MnSi in AFLOW crystal prototype A5B3_oC32_63_ceg_cg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_486739223598_000 | computation | Reference Data From Materials Project: {formula:NdGa3,spaceGroup:Pm-3m,id:mp-567454} |
| RD_486746514438_000 | computation | Reference Data From Materials Project: {formula:NaRuH6N(ClO)4,spaceGroup:P2_1/c,id:mp-699477} |
| RD_486759429986_000 | computation | Reference Data From Materials Project: {formula:SrEr2O4,spaceGroup:Pmnb,id:mp-560445} |
| RD_486761732175_000 | computation | Reference Data From Materials Project: {formula:Lu2Ru2O7,spaceGroup:Fd-3m,id:mp-557903} |
| RD_486767318638_000 | computation | Reference Data From Materials Project: {formula:LiMgH6Ir,spaceGroup:P-43m,id:mp-866640} |
| RD_486774212235_000 | computation | Reference Data From Materials Project: {formula:Li14Ni9(P2O7)8,spaceGroup:P-1,id:mp-540237} |
| RD_486794740788_000 | computation | Reference Data From Materials Project: {formula:LaAlSi2,spaceGroup:P-3m1,id:mp-5330} |
| RD_486798215060_000 | computation | Reference Data From Materials Project: {formula:SmN,spaceGroup:Fm-3m,id:mp-749} |
| RD_486814001582_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:Pbca,id:mp-776490} |
| RD_486819557915_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3CrO8,spaceGroup:P6_3mc,id:mp-777904} |
| RD_486853815145_000 | computation | Reference Data From Materials Project: {formula:K2Na3TlO4,spaceGroup:Pmnn,id:mp-17375} |
| RD_486859526349_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:Pm,id:mp-850179} |
| RD_486872648963_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:I4/mmm,id:mp-782688} |
| RD_486875531208_000 | computation | CrFe in AFLOW crystal prototype A3B_tI8_139_ad_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_486888145788_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_788824926497_000 and ClusterEnergyAndForces_6atom_Si__TE_788824926497_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_486894411854_000 | computation | Reference Data From Materials Project: {formula:Ba3MnN3,spaceGroup:P6_3/m,id:mp-9324} |
| RD_486900958239_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe3O8,spaceGroup:P4_332,id:mp-775732} |
| RD_486906455313_000 | computation | Reference Data From Materials Project: {formula:EuBa2SbO6,spaceGroup:Fm-3m,id:mp-21370} |
| RD_486942917266_000 | computation | Reference Data From Materials Project: {formula:Co(ClO4)2,spaceGroup:R-3,id:mp-31621} |
| RD_486947183854_000 | computation | Reference Data From Materials Project: {formula:ZnP4H16(NO8)2,spaceGroup:P-1,id:mp-24267} |
| RD_486951819933_000 | computation | Reference Data From Materials Project: {formula:Co3OF5,spaceGroup:Pn2_1m,id:mp-763287} |
| RD_486995915529_000 | computation | Reference Data From Materials Project: {formula:Co3(O2F)2,spaceGroup:P1,id:mp-764877} |
| RD_487005076694_000 | computation | Reference Data From Materials Project: {formula:CeTlAg2,spaceGroup:Fm-3m,id:mp-867298} |
| RD_487023205137_000 | computation | Reference Data From Materials Project: {formula:PmLi2In,spaceGroup:Fm-3m,id:mp-862930} |
| RD_487067566822_000 | computation | Reference Data From Materials Project: {formula:Ce2(SeO3)3,spaceGroup:Pbnm,id:mp-638687} |
| RD_487079543601_000 | computation | Reference Data From Materials Project: {formula:V3(O2F)2,spaceGroup:C2,id:mp-773750} |
| RD_487102717533_000 | computation | Reference Data From Materials Project: {formula:BaSr(FeO2)4,spaceGroup:P-31m,id:mp-24938} |
| RD_487108917702_000 | computation | Reference Data From Materials Project: {formula:K4Al3Si3ClO12,spaceGroup:P-43n,id:mp-23149} |
| RD_487118945416_000 | computation | Reference Data From Materials Project: {formula:K3Ti8O17,spaceGroup:P-1,id:mp-758970} |
| RD_487151438791_000 | computation | Reference Data From Materials Project: {formula:Eu4LiC3(IN2)3,spaceGroup:P6_3/mmc,id:mp-638276} |
| RD_487159601844_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_487170460347_000 | computation | Reference Data From Materials Project: {formula:Al2S3,spaceGroup:P3m1,id:mp-684676} |
| RD_487171852013_000 | computation | Reference Data From Materials Project: {formula:Ag3P6H12N3O19,spaceGroup:R-3,id:mp-695967} |
| RD_487175627507_000 | computation | FNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_487180070201_000 | computation | Reference Data From Materials Project: {formula:Mo3S4,spaceGroup:R-3,id:mp-2164} |
| RD_487225703475_000 | computation | Reference Data From Materials Project: {formula:Mg6Si7Cu16,spaceGroup:Fm-3m,id:mp-21612} |
| RD_487234319712_000 | computation | Reference Data From Materials Project: {formula:Ca3WO6,spaceGroup:P2_1/c,id:mp-779906} |
| RD_487237090067_000 | computation | S in AFLOW crystal prototype A_mP28_14_7e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_487248978391_000 | computation | Reference Data From Materials Project: {formula:NdAsPd,spaceGroup:P6_3/mmc,id:mp-8949} |
| RD_487249532187_000 | computation | Reference Data From Materials Project: {formula:Ti3Sn,spaceGroup:Pm-3m,id:mp-570691} |
| RD_487251646819_000 | computation | Reference Data From Materials Project: {formula:Rh2O3,spaceGroup:R-3c,id:mp-542734} |
| RD_487252675688_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_976541780854_000 and ClusterEnergyAndForces_3atom_Si__TE_976541780854_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_487257271860_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P1,id:mp-775497} |
| RD_487257453357_000 | computation | Reference Data From Materials Project: {formula:RuSe2,spaceGroup:Pa3,id:mp-1922} |
| RD_487273322603_000 | computation | Reference Data From Materials Project: {formula:H16Ru3C6(Cl3O7)2,spaceGroup:P-1,id:mp-758573} |
| RD_487301248135_000 | computation | Reference Data From Materials Project: {formula:PmMgZn2,spaceGroup:Fm-3m,id:mp-862937} |
| RD_487312255063_000 | computation | Reference Data From Materials Project: {formula:Tm2ZnPt,spaceGroup:Fm-3m,id:mp-865338} |
| RD_487330456252_000 | computation | Reference Data From Materials Project: {formula:HfPRu,spaceGroup:P-62m,id:mp-15963} |
| RD_487332878258_000 | computation | Reference Data From Materials Project: {formula:Rb3NaPbO4,spaceGroup:P2_1/c,id:mp-554584} |
| RD_487340012965_000 | computation | Reference Data From Materials Project: {formula:Tl2O3,spaceGroup:R-3m,id:mp-684956} |
| RD_487345279575_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ba, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10679) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_487350772752_000 | computation | Reference Data From Materials Project: {formula:Ag2B8O13,spaceGroup:P2_1/c,id:mp-554873} |
| RD_487352212276_000 | computation | Reference Data From Materials Project: {formula:SrGaBO4,spaceGroup:Pnaa,id:mp-556343} |
| RD_487359363262_000 | computation | Reference Data From Materials Project: {formula:Np3In,spaceGroup:Pm-3m,id:mp-607223} |
| RD_487363819942_000 | computation | Reference Data From Materials Project: {formula:Nb3GeS6,spaceGroup:P6_3/mcm,id:mp-867739} |
| RD_487374574686_000 | computation | Reference Data From Materials Project: {formula:LiFe2(PO4)2,spaceGroup:Pc,id:mp-767093} |
| RD_487376185424_000 | computation | Reference Data From Materials Project: {formula:RbSnS4,spaceGroup:Pcnb,id:mp-557059} |
| RD_487376527082_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Pc,id:mp-762645} |
| RD_487379059219_000 | computation | Reference Data From Materials Project: {formula:ErZn5,spaceGroup:P6_3/mmc,id:mp-225} |
| RD_487392431702_000 | computation | Reference Data From Materials Project: {formula:SnCSNF,spaceGroup:Pmnb,id:mp-556146} |
| RD_487414311103_000 | computation | Reference Data From Materials Project: {formula:SnS,spaceGroup:Ccmm,id:mp-559676} |
| RD_487418069719_000 | computation | Reference Data From Materials Project: {formula:Tl2ZnN12,spaceGroup:Pc2_1b,id:mp-571259} |
| RD_487430300049_000 | computation | Reference Data From Materials Project: {formula:RbAg(NO3)2,spaceGroup:P2_1/c,id:mp-555526} |
| RD_487435395991_000 | computation | Reference Data From Materials Project: {formula:PmRh2Pb,spaceGroup:Fm-3m,id:mp-862958} |
| RD_487462414567_000 | computation | Reference Data From Materials Project: {formula:NpI3,spaceGroup:Cmcm,id:mp-504781} |
| RD_487467201312_000 | computation | Reference Data From Materials Project: {formula:NaTl2Bi,spaceGroup:Fm-3m,id:mp-865145} |
| RD_487467730766_000 | computation | Reference Data From Materials Project: {formula:MgAlH4O2F5,spaceGroup:Ibmm,id:mp-24142} |
| RD_487472392766_000 | computation | Reference Data From Materials Project: {formula:NiPb,spaceGroup:P6_3/mmc,id:mp-569446} |
| RD_487481161576_000 | computation | Reference Data From Materials Project: {formula:ThIn3,spaceGroup:Pm-3m,id:mp-20206} |
| RD_487482989451_000 | computation | Reference Data From Materials Project: {formula:LiSb3(P3O10)2,spaceGroup:C222_1,id:mp-762248} |
| RD_487485502919_000 | computation | Reference Data From Materials Project: {formula:LiLa4MnO8,spaceGroup:Cmmm,id:mp-769845} |
| RD_487486376498_000 | computation | Reference Data From Materials Project: {formula:Mg,spaceGroup:P6_3/mmc,id:mp-153} |
| RD_487526961988_000 | computation | Reference Data From Materials Project: {formula:La4Os6O19,spaceGroup:I23,id:mp-541612} |
| RD_487527023558_000 | computation | Reference Data From Materials Project: {formula:Ta5Si3,spaceGroup:P6_3/mcm,id:mp-10203} |
| RD_487533415381_000 | computation | Reference Data From Materials Project: {formula:ReH3O5,spaceGroup:P1,id:mp-626819} |
| RD_487554289703_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_487557679446_000 | computation | Reference Data From Materials Project: {formula:Na4MgO3,spaceGroup:Cc,id:mp-754369} |
| RD_487561634956_000 | computation | Reference Data From Materials Project: {formula:V3CdO7,spaceGroup:Pbnm,id:mp-561359} |
| RD_487567032493_000 | computation | Reference Data From Materials Project: {formula:CeTa3O9,spaceGroup:C2/m,id:mp-505070} |
| RD_487567769907_000 | computation | Reference Data From Materials Project: {formula:Cs4Re6S13,spaceGroup:C2/c,id:mp-652494} |
| RD_487569699144_000 | computation | Reference Data From Materials Project: {formula:Bi4O7,spaceGroup:P-1,id:mp-30303} |
| RD_487586896556_000 | computation | Reference Data From Materials Project: {formula:Li20Nb19O60,spaceGroup:P1,id:mp-686230} |
| RD_487590326379_000 | computation | Reference Data From Materials Project: {formula:KGaBP2H3O10,spaceGroup:P1,id:mp-695655} |
| RD_487592890255_000 | computation | Reference Data From Materials Project: {formula:Y2Th8O19,spaceGroup:C2,id:mp-675118} |
| RD_487594169577_000 | computation | Reference Data From Materials Project: {formula:Li12MnNi3P4(CO7)4,spaceGroup:Pm,id:mp-767698} |
| RD_487602930129_000 | computation | Reference Data From Materials Project: {formula:Li6UO6,spaceGroup:R-3m,id:mp-8609} |
| RD_487608986380_000 | computation | Reference Data From Materials Project: {formula:Rb3ClO,spaceGroup:P6_3/mmc,id:mp-772199} |
| RD_487614652212_000 | computation | Reference Data From Materials Project: {formula:Mo2H5C5N3O14,spaceGroup:Pnma,id:mp-744853} |
| RD_487616278361_000 | computation | Reference Data From Materials Project: {formula:In2Te3,spaceGroup:F-43m,id:mp-622511} |
| RD_487630602778_000 | computation | Reference Data From Materials Project: {formula:PuRh3,spaceGroup:Pm-3m,id:mp-1678} |
| RD_487646602274_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_487674249218_000 | computation | Reference Data From Materials Project: {formula:PrF3,spaceGroup:P-3c1,id:mp-2651} |
| RD_487682063824_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_035980411356_000 and ClusterEnergyAndForces_3atom_Si__TE_035980411356_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_487711077195_000 | computation | Reference Data From Materials Project: {formula:W3O,spaceGroup:Pm-3n,id:mp-25174} |
| RD_487719363304_000 | computation | Reference Data From Materials Project: {formula:Sr(SiAu)2,spaceGroup:I4/mmm,id:mp-7365} |
| RD_487726479652_000 | computation | Reference Data From Materials Project: {formula:V2SiO7,spaceGroup:Pa3,id:mp-772238} |
| RD_487734636959_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Pc,id:mp-762656} |
| RD_487741628379_000 | computation | Reference Data From Materials Project: {formula:Li2TiNiO4,spaceGroup:P2/m,id:mp-777076} |
| RD_487767273367_000 | computation | Reference Data From Materials Project: {formula:Na3VAsCO7,spaceGroup:P2_1/m,id:mp-771560} |
| RD_487777323283_000 | computation | Reference Data From Materials Project: {formula:TiCrO4,spaceGroup:I-4m2,id:mp-773450} |
| RD_487792509009_000 | computation | Reference Data From Materials Project: {formula:K2MgCr2(H2O5)2,spaceGroup:P-1,id:mp-25505} |
| RD_487795142375_000 | computation | Reference Data From Materials Project: {formula:Cr3P6WO24,spaceGroup:R3,id:mp-775219} |
| RD_487805032087_000 | computation | Reference Data From Materials Project: {formula:Li5Mn3O5F3,spaceGroup:P1,id:mp-765333} |
| RD_487809534203_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:I-4,id:mp-765875} |
| RD_487824699861_000 | computation | Reference Data From Materials Project: {formula:Ce2Zn17,spaceGroup:R-3m,id:mp-542458} |
| RD_487836557641_000 | computation | AgO in AFLOW crystal prototype AB_tI32_88_cd_f (metal-oxide; Ag1O1, ICSD #202055). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_487848211607_000 | computation | Reference Data From Materials Project: {formula:BaZrNi,spaceGroup:F-43m,id:mp-631542} |
| RD_487851646983_000 | computation | Reference Data From Materials Project: {formula:Sc(MnSn)6,spaceGroup:P6/mmm,id:mp-12697} |
| RD_487885261581_000 | computation | Reference Data From Materials Project: {formula:LiCaGaF6,spaceGroup:P-31c,id:mp-12829} |
| RD_487891147313_000 | computation | Reference Data From Materials Project: {formula:RbVH4(OF2)2,spaceGroup:C2/c,id:mp-744347} |
| RD_487905350519_000 | computation | Reference Data From Materials Project: {formula:Nd3(BN2)2,spaceGroup:Immm,id:mp-29588} |
| RD_487947779030_000 | computation | Reference Data From Materials Project: {formula:CeInNi,spaceGroup:P-62m,id:mp-21492} |
| RD_487950980826_000 | computation | Reference Data From Materials Project: {formula:La13Al12Si18(N13O5)3,spaceGroup:R3m,id:mp-695367} |
| RD_487968781881_000 | computation | Reference Data From Materials Project: {formula:Ta2InC,spaceGroup:P6_3/mmc,id:mp-22144} |
| RD_487970508304_000 | computation | Reference Data From Materials Project: {formula:Ho2CdS4,spaceGroup:Cm,id:mp-531811} |
| RD_487980307912_000 | computation | Reference Data From Materials Project: {formula:CdInGaS4,spaceGroup:P-3m1,id:mp-630773} |
| RD_487983766867_000 | computation | Reference Data From Materials Project: {formula:Na3ClO,spaceGroup:Pm-3m,id:mp-28602} |
| RD_487988585362_000 | computation | Reference Data From Materials Project: {formula:Th(NiP)2,spaceGroup:Pmnb,id:mp-18036} |
| RD_487995336334_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_487995519859_000 | computation | Reference Data From Materials Project: {formula:SnPt,spaceGroup:P6_3/mmc,id:mp-19856} |
| RD_488009187332_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4F,spaceGroup:P-1,id:mp-25487} |
| RD_488010574765_000 | computation | Reference Data From Materials Project: {formula:PmSnPd2,spaceGroup:Fm-3m,id:mp-862963} |
| RD_488021674345_000 | computation | Reference Data From Materials Project: {formula:S2O5F2,spaceGroup:P-42_1c,id:mp-28676} |
| RD_488035874569_000 | computation | Reference Data From Materials Project: {formula:V2Ni3O8,spaceGroup:Cmce,id:mp-542151} |
| RD_488038186307_000 | computation | Reference Data From Materials Project: {formula:LiSiCu2,spaceGroup:Fm-3m,id:mp-7473} |
| RD_488039313335_000 | computation | Reference Data From Materials Project: {formula:Sr2GdCu3(PbO4)2,spaceGroup:P4/mmm,id:mp-22543} |
| RD_488039701779_000 | computation | Reference Data From Materials Project: {formula:ZrI3,spaceGroup:Pmnm,id:mp-570188} |
| RD_488046282312_000 | computation | Reference Data From Materials Project: {formula:P4SO6,spaceGroup:P2_1/c,id:mp-28673} |
| RD_488056748298_000 | computation | HgTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_488079810211_000 | computation | Reference Data From Materials Project: {formula:Dy(Ni2As)2,spaceGroup:P4_2/mnm,id:mp-11340} |
| RD_488082255897_000 | computation | Reference Data From Materials Project: {formula:Fe4O3F5,spaceGroup:P-1,id:mp-850329} |
| RD_488102045354_000 | computation | Reference Data From Materials Project: {formula:Eu2Nb4O13,spaceGroup:P1,id:mp-674312} |
| RD_488106993908_000 | computation | Reference Data From Materials Project: {formula:LiFeO2,spaceGroup:P6_3mc,id:mp-774101} |
| RD_488113265175_000 | computation | Reference Data From Materials Project: {formula:Th2BiTe,spaceGroup:Fm-3m,id:mp-865224} |
| RD_488148797374_000 | computation | Reference Data From Materials Project: {formula:Nb,spaceGroup:Im-3m,id:mp-75} |
| RD_488154051272_000 | computation | Si in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_488168863208_000 | computation | Reference Data From Materials Project: {formula:Ti2FeO5,spaceGroup:Cmcm,id:mp-31857} |
| RD_488178776437_000 | computation | Reference Data From Materials Project: {formula:YbNaS2,spaceGroup:R-3m,id:mp-4494} |
| RD_488183752002_000 | computation | Reference Data From Materials Project: {formula:Mg6MnO8,spaceGroup:Fm-3m,id:mp-19239} |
| RD_488187304532_000 | computation | Reference Data From Materials Project: {formula:CeP,spaceGroup:Pm-3m,id:mp-21143} |
| RD_488205322536_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P6_3,id:mp-767332} |
| RD_488207237843_000 | computation | Reference Data From Materials Project: {formula:Fe4H14O13,spaceGroup:P1,id:mp-626855} |
| RD_488219663728_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P1,id:mp-556994} |
| RD_488233503780_000 | computation | Reference Data From Materials Project: {formula:AgN3O4,spaceGroup:Pbca,id:mp-644729} |
| RD_488265770718_000 | computation | Reference Data From Materials Project: {formula:LiNiBO3,spaceGroup:P2_1/c,id:mp-761303} |
| RD_488267160255_000 | computation | Reference Data From Materials Project: {formula:Li3V4FeO12,spaceGroup:C2,id:mp-775471} |
| RD_488273826756_000 | computation | Reference Data From Materials Project: {formula:LiMnPO5,spaceGroup:Pna2_1,id:mp-761606} |
| RD_488285600383_000 | computation | Reference Data From Materials Project: {formula:NbSNCl6,spaceGroup:P-1,id:mp-608398} |
| RD_488311650932_000 | computation | Reference Data From Materials Project: {formula:CsGeB3O7,spaceGroup:P2_1nb,id:mp-558804} |
| RD_488314028938_000 | computation | Reference Data From Materials Project: {formula:H6N4O9,spaceGroup:P2_1,id:mp-626392} |
| RD_488316241505_000 | computation | Reference Data From Materials Project: {formula:SrBiSe3,spaceGroup:P2_12_12_1,id:mp-28476} |
| RD_488321957056_000 | computation | Reference Data From Materials Project: {formula:U2InNi2,spaceGroup:P4/mbm,id:mp-647194} |
| RD_488341661579_000 | computation | Reference Data From Materials Project: {formula:LiYAu2,spaceGroup:Fm-3m,id:mp-867822} |
| RD_488343942134_000 | computation | Reference Data From Materials Project: {formula:TiAlPd2,spaceGroup:Fm-3m,id:mp-865441} |
| RD_488354644398_000 | computation | Reference Data From Materials Project: {formula:ErTiSi,spaceGroup:P4/nmm,id:mp-20918} |
| RD_488357442873_000 | computation | NiZr in AFLOW crystal prototype A5B_cF24_216_ae_c (AuBe5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_488359635346_000 | computation | Reference Data From Materials Project: {formula:DyBPd3,spaceGroup:Pm-3m,id:mp-10060} |
| RD_488388844253_000 | computation | Reference Data From Materials Project: {formula:Dy6Fe16O,spaceGroup:Im-3m,id:mp-540604} |
| RD_488404708778_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:Cmcm,id:mp-556870} |
| RD_488407126375_000 | computation | Reference Data From Materials Project: {formula:Na3(GePt)4,spaceGroup:I-43m,id:mp-21199} |
| RD_488416029195_000 | computation | Reference Data From Materials Project: {formula:Na6Bi2C4SO16,spaceGroup:Fd3,id:mp-769413} |
| RD_488418790013_000 | computation | Reference Data From Materials Project: {formula:InSb2S4Cl,spaceGroup:C2/m,id:mp-556541} |
| RD_488422782160_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(SiO4)2,spaceGroup:P2_1,id:mp-769543} |
| RD_488423720061_000 | computation | Reference Data From Materials Project: {formula:Cu2GeSe3,spaceGroup:Cc,id:mp-677105} |
| RD_488439308645_000 | computation | Reference Data From Materials Project: {formula:CsCdBr3,spaceGroup:P6_3/mmc,id:mp-541899} |
| RD_488446902934_000 | computation | Reference Data From Materials Project: {formula:SiOs,spaceGroup:Pm-3m,id:mp-10015} |
| RD_488456847896_000 | computation | Reference Data From Materials Project: {formula:Hg3(PO4)2,spaceGroup:P2_1/c,id:mp-12199} |
| RD_488471572132_000 | computation | Reference Data From Materials Project: {formula:Fe3C,spaceGroup:Pbnm,id:mp-510623} |
| RD_488477324306_000 | computation | Reference Data From Materials Project: {formula:TbMnSi,spaceGroup:Pmnb,id:mp-20597} |
| RD_488487259790_000 | computation | Reference Data From Materials Project: {formula:LaSO,spaceGroup:Pbcm,id:mp-557722} |
| RD_488529585339_000 | computation | Reference Data From Materials Project: {formula:Hf2FeIr,spaceGroup:Fm-3m,id:mp-864890} |
| RD_488542101779_000 | computation | Reference Data From Materials Project: {formula:LiMgSnPt,spaceGroup:F-43m,id:mp-11806} |
| RD_488551926500_000 | computation | Reference Data From Materials Project: {formula:LiCuF4,spaceGroup:I4/mcm,id:mp-753541} |
| RD_488554491792_000 | computation | Reference Data From Materials Project: {formula:SnPt3,spaceGroup:Pm-3m,id:mp-20971} |
| RD_488572398501_000 | computation | Reference Data From Materials Project: {formula:LiCrSnO4,spaceGroup:Imma,id:mp-772723} |
| RD_488585095581_000 | computation | Reference Data From Materials Project: {formula:Li2CoH12(SO7)2,spaceGroup:P2_1/c,id:mp-770638} |
| RD_488590903171_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_488616270113_000 | computation | Reference Data From Materials Project: {formula:YSF,spaceGroup:P6_3/mmc,id:mp-3632} |
| RD_488620356253_000 | computation | Reference Data From Materials Project: {formula:In2S3,spaceGroup:I4_1/amd,id:mp-22216} |
| RD_488621244369_000 | computation | Reference Data From Materials Project: {formula:MnO2,spaceGroup:R-3m,id:mp-25547} |
| RD_488624420861_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3WO8,spaceGroup:R-3m,id:mp-773467} |
| RD_488643522989_000 | computation | Reference Data From Materials Project: {formula:LaRh3,spaceGroup:R-3m,id:mp-569100} |
| RD_488645884500_000 | computation | Reference Data From Materials Project: {formula:Gd(PdO2)2,spaceGroup:I4_1/a,id:mp-20102} |
| RD_488663532877_000 | computation | Reference Data From Materials Project: {formula:Ca3SiH30CSO25,spaceGroup:P6_3,id:mp-721098} |
| RD_488682247401_000 | computation | Reference Data From Materials Project: {formula:NiH,spaceGroup:Fm-3m,id:mp-24719} |
| RD_488686603567_000 | computation | Reference Data From Materials Project: {formula:LiTiO4F3,spaceGroup:Cmcm,id:mp-755613} |
| RD_488688903434_000 | computation | Reference Data From Materials Project: {formula:Li2S,spaceGroup:R3m,id:mp-32899} |
| RD_488694801382_000 | computation | Reference Data From Materials Project: {formula:Er3Mn3Ga2Si,spaceGroup:P-62m,id:mp-570867} |
| RD_488716030599_000 | computation | Reference Data From Materials Project: {formula:Cs2H6Pt,spaceGroup:Fm-3m,id:mp-643243} |
| RD_488721332094_000 | computation | Reference Data From Materials Project: {formula:Er(Al10Cr)2,spaceGroup:Fd-3m,id:mp-680636} |
| RD_488768479455_000 | computation | Reference Data From Materials Project: {formula:CrP2O7,spaceGroup:P2_1/c,id:mp-704959} |
| RD_488816215682_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(SiO4)2,spaceGroup:P2_1,id:mp-769538} |
| RD_488833989905_000 | computation | Reference Data From Materials Project: {formula:H2,spaceGroup:P6_3/mmc,id:mp-24504} |
| RD_488859462630_000 | computation | Reference Data From Materials Project: {formula:Mn3(CuO4)2,spaceGroup:C2/m,id:mp-504567} |
| RD_488914273906_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_246321034732_000 and ClusterEnergyAndForces_7atom_Si__TE_246321034732_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_488929997547_000 | computation | Reference Data From Materials Project: {formula:K2NaScF6,spaceGroup:Fm-3m,id:mp-6058} |
| RD_488933610192_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2P2(CO7)2,spaceGroup:P-1,id:mp-775602} |
| RD_488948898561_000 | computation | Reference Data From Materials Project: {formula:LiV(OF)2,spaceGroup:P2_1/c,id:mp-765914} |
| RD_488954814473_000 | computation | Reference Data From Materials Project: {formula:Rb6Ge2O7,spaceGroup:P2_1/c,id:mp-18224} |
| RD_488960420008_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_982033921861_000 and ClusterEnergyAndForces_3atom_Si__TE_982033921861_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_488961957818_000 | computation | Reference Data From Materials Project: {formula:B5H7,spaceGroup:P2/c,id:mp-706630} |
| RD_488962490743_000 | computation | Reference Data From Materials Project: {formula:LiV3O5F3,spaceGroup:Cc,id:mp-764776} |
| RD_488965589285_000 | computation | Reference Data From Materials Project: {formula:U4As6Ru7,spaceGroup:Im-3m,id:mp-505683} |
| RD_488979248309_000 | computation | Reference Data From Materials Project: {formula:Li5Mn5(FeO6)2,spaceGroup:C2,id:mp-765929} |
| RD_488979795065_000 | computation | Reference Data From Materials Project: {formula:Na3Sc2V3O12,spaceGroup:Ia-3d,id:mp-19566} |
| RD_489019627981_000 | computation | Reference Data From Materials Project: {formula:DyRh3C,spaceGroup:Pm-3m,id:mp-15856} |
| RD_489024745488_000 | computation | Reference Data From Materials Project: {formula:Li5Cr3NiO8,spaceGroup:Cmc2_1,id:mp-764311} |
| RD_489029456595_000 | computation | Reference Data From Materials Project: {formula:LaTl,spaceGroup:Pm-3m,id:mp-11488} |
| RD_489044471758_000 | computation | Reference Data From Materials Project: {formula:Sb2P5O16,spaceGroup:Pc,id:mp-25946} |
| RD_489060044692_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:Cm,id:mp-763198} |
| RD_489067237584_000 | computation | Reference Data From Materials Project: {formula:NaNi5O6,spaceGroup:C2/m,id:mp-765736} |
| RD_489096410166_000 | computation | Reference Data From Materials Project: {formula:Ba4Nd7Si12BN27,spaceGroup:P-6,id:mp-695553} |
| RD_489100184107_000 | computation | Reference Data From Materials Project: {formula:Ho3GaC,spaceGroup:Pm-3m,id:mp-10279} |
| RD_489102389014_000 | computation | SiTi in AFLOW crystal prototype A3B5_hP16_193_g_dg (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_489118815052_000 | computation | Reference Data From Materials Project: {formula:Co(NO3)2,spaceGroup:R-3,id:mp-542071} |
| RD_489118834358_000 | computation | Reference Data From Materials Project: {formula:TmSnRh2,spaceGroup:Fm-3m,id:mp-865252} |
| RD_489125236362_000 | computation | Reference Data From Materials Project: {formula:Sc5(In2Ni)2,spaceGroup:Pmcb,id:mp-603576} |
| RD_489128403171_000 | computation | Reference Data From Materials Project: {formula:LiGe,spaceGroup:I4_1/a,id:mp-9918} |
| RD_489144716145_000 | computation | Reference Data From Materials Project: {formula:MgZnPd2,spaceGroup:Fm-3m,id:mp-864923} |
| RD_489162104606_000 | computation | Reference Data From Materials Project: {formula:SbPO4,spaceGroup:P2_1/m,id:mp-3439} |
| RD_489168529827_000 | computation | Reference Data From Materials Project: {formula:ScIr,spaceGroup:Pm-3m,id:mp-1129} |
| RD_489179210282_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3CoO8,spaceGroup:C2/m,id:mp-769750} |
| RD_489199526835_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_520221690889_000 and ClusterEnergyAndForces_3atom_Si__TE_520221690889_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_489218322335_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3GaO8,spaceGroup:P-1,id:mp-770336} |
| RD_489220256653_000 | computation | Reference Data From Materials Project: {formula:Ag2HgI4,spaceGroup:P-42m,id:mp-570256} |
| RD_489221424370_000 | computation | AlNi 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_489230951312_000 | computation | Reference Data From Materials Project: {formula:Sr(PO3)2,spaceGroup:P2_1,id:mp-555336} |
| RD_489236710421_000 | computation | Reference Data From Materials Project: {formula:Na2UP2O9,spaceGroup:P2_1cn,id:mp-15385} |
| RD_489264380510_000 | computation | Reference Data From Materials Project: {formula:K4Ru2Cl10O,spaceGroup:I4/mmm,id:mp-560515} |
| RD_489292082699_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_489297154022_000 | computation | Reference Data From Materials Project: {formula:Ta22(CuS12)3,spaceGroup:Cm,id:mp-686369} |
| RD_489331198400_000 | computation | Reference Data From Materials Project: {formula:NaSnN,spaceGroup:P6_3mc,id:mp-12433} |
| RD_489351709351_000 | computation | FeSi in AFLOW crystal prototype A11B5_cP16_221_cg_abd. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_489379423983_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P2_1/c,id:mp-772438} |
| RD_489393928476_000 | computation | NiTi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_489403139504_000 | computation | Reference Data From Materials Project: {formula:HgP2Se,spaceGroup:F-43m,id:mp-631293} |
| RD_489427249721_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_489442639901_000 | computation | Reference Data From Materials Project: {formula:SrBi5O9,spaceGroup:P1,id:mp-753517} |
| RD_489483914891_000 | computation | Reference Data From Materials Project: {formula:GaN,spaceGroup:Fm-3m,id:mp-2853} |
| RD_489511438464_000 | computation | Reference Data From Materials Project: {formula:Ni5As2,spaceGroup:P6_3cm,id:mp-941} |
| RD_489527671010_000 | computation | Reference Data From Materials Project: {formula:Mn3Cd2O8,spaceGroup:C2/m,id:mp-18870} |
| RD_489536379568_000 | computation | Reference Data From Materials Project: {formula:LiMnAlO3,spaceGroup:P-1,id:mp-770158} |
| RD_489543943063_000 | computation | Reference Data From Materials Project: {formula:RbH6C2S2NO4,spaceGroup:P2_1/c,id:mp-24180} |
| RD_489566284208_000 | computation | Reference Data From Materials Project: {formula:Na4Al3(SiO4)3,spaceGroup:P-43n,id:mp-542090} |
| RD_489568322544_000 | computation | Reference Data From Materials Project: {formula:AlN,spaceGroup:Fm-3m,id:mp-1330} |
| RD_489577892739_000 | computation | Reference Data From Materials Project: {formula:CrPbO3,spaceGroup:Pm-3m,id:mp-24913} |
| RD_489595313593_000 | computation | Reference Data From Materials Project: {formula:Sr5La3Mn8(O2F)8,spaceGroup:P1,id:mp-694947} |
| RD_489596060644_000 | computation | Reference Data From Materials Project: {formula:Li7Mn(OF)3,spaceGroup:P1,id:mp-764343} |
| RD_489608160130_000 | computation | Reference Data From Materials Project: {formula:ErAl4Ni,spaceGroup:Ccmm,id:mp-31183} |
| RD_489620142878_000 | computation | Reference Data From Materials Project: {formula:NdMgCd2,spaceGroup:Fm-3m,id:mp-866065} |
| RD_489623972143_000 | computation | Reference Data From Materials Project: {formula:Be17Ru3,spaceGroup:Im3,id:mp-30443} |
| RD_489626045764_000 | computation | Reference Data From Materials Project: {formula:Cu7P12S9Cl7,spaceGroup:P6_3mc,id:mp-554511} |
| RD_489626083311_000 | computation | Reference Data From Materials Project: {formula:TbGaPd,spaceGroup:Pmnb,id:mp-12704} |
| RD_489626093220_000 | computation | Reference Data From Materials Project: {formula:Tm(GeRh)2,spaceGroup:I4/mmm,id:mp-570843} |
| RD_489647180818_000 | computation | Reference Data From Materials Project: {formula:Na3Sn,spaceGroup:I4/mmm,id:mp-864742} |
| RD_489655551086_000 | computation | Reference Data From Materials Project: {formula:Cs2Co2(MoO4)3,spaceGroup:P2_13,id:mp-622214} |
| RD_489670212012_000 | computation | U 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_489670225609_000 | computation | Reference Data From Materials Project: {formula:Eu3Sn2S7,spaceGroup:Pmcb,id:mp-504621} |
| RD_489673024052_000 | computation | Reference Data From Materials Project: {formula:ErAlO3,spaceGroup:P6_3/mmc,id:mp-754184} |
| RD_489675837372_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2Si8O19,spaceGroup:P1,id:mp-767753} |
| RD_489677602345_000 | computation | Reference Data From Materials Project: {formula:NaTi2O3,spaceGroup:P-3m1,id:mp-754375} |
| RD_489699610384_000 | computation | Reference Data From Materials Project: {formula:Cs4Ti3S14,spaceGroup:C2/c,id:mp-542011} |
| RD_489707556459_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2/m,id:mp-667383} |
| RD_489718831831_000 | computation | Reference Data From Materials Project: {formula:LiTePd2,spaceGroup:Fm-3m,id:mp-861733} |
| RD_489721648622_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_558585668242_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_558585668242_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_489736093468_000 | computation | Reference Data From Materials Project: {formula:La3(GeRh)4,spaceGroup:Immm,id:mp-15009} |
| RD_489736689150_000 | computation | Reference Data From Materials Project: {formula:P4WO13,spaceGroup:P2_12_12_1,id:mp-767481} |
| RD_489751593413_000 | computation | Reference Data From Materials Project: {formula:KInSe2,spaceGroup:C2/c,id:mp-505700} |
| RD_489751860026_000 | computation | Reference Data From Materials Project: {formula:Nd4Ga2O9,spaceGroup:P2_1/c,id:mp-559770} |
| RD_489760148107_000 | computation | Reference Data From Materials Project: {formula:Na6B4Sb2PO16,spaceGroup:Fd3,id:mp-780399} |
| RD_489769373556_000 | computation | Reference Data From Materials Project: {formula:Y4InIr,spaceGroup:F-43m,id:mp-672679} |
| RD_489779918556_000 | computation | Reference Data From Materials Project: {formula:Cd2P6O17,spaceGroup:P2_1/c,id:mp-29276} |
| RD_489783725932_000 | computation | Reference Data From Materials Project: {formula:Sm2Hf2O7,spaceGroup:Fd-3m,id:mp-35249} |
| RD_489784592719_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Al, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-134) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_489810034515_000 | computation | Reference Data From Materials Project: {formula:Ca3(GeAs2)2,spaceGroup:P2_1/c,id:mp-18504} |
| RD_489831136556_000 | computation | Reference Data From Materials Project: {formula:Li10Cr(SiO5)2,spaceGroup:C2/m,id:mp-767255} |
| RD_489832826501_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2(PO4)3,spaceGroup:P-1,id:mp-853221} |
| RD_489854890763_000 | computation | Reference Data From Materials Project: {formula:RbSmS2,spaceGroup:R-3m,id:mp-9364} |
| RD_489855490108_000 | computation | Reference Data From Materials Project: {formula:CdH2(SO4)2,spaceGroup:P2_1/c,id:mp-756998} |
| RD_489867590058_000 | computation | Reference Data From Materials Project: {formula:KZnPO4,spaceGroup:P6_3,id:mp-653973} |
| RD_489872711859_000 | computation | Reference Data From Materials Project: {formula:GaNi2,spaceGroup:P6_3/mmc,id:mp-570904} |
| RD_489894039785_000 | computation | Reference Data From Materials Project: {formula:SnPd3,spaceGroup:Pm-3m,id:mp-718} |
| RD_489905199352_000 | computation | Reference Data From Materials Project: {formula:RbInP2O7,spaceGroup:P2_1/c,id:mp-557952} |
| RD_489905748815_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2Fe(BO3)3,spaceGroup:Pm,id:mp-779888} |
| RD_489906589485_000 | computation | Reference Data From Materials Project: {formula:DyCdAu2,spaceGroup:Fm-3m,id:mp-867827} |
| RD_489911002599_000 | computation | Reference Data From Materials Project: {formula:Ti3Fe2Ni(PO4)6,spaceGroup:R3,id:mp-775987} |
| RD_489929669970_000 | computation | Reference Data From Materials Project: {formula:EuPPt,spaceGroup:P6_3/mmc,id:mp-672290} |
| RD_489933359478_000 | computation | Reference Data From Materials Project: {formula:Ba3V2O8,spaceGroup:R-3m,id:mp-19365} |
| RD_489960659552_000 | computation | Reference Data From Materials Project: {formula:SmSiCu,spaceGroup:P6_3/mmc,id:mp-8121} |
| RD_490004829471_000 | computation | Reference Data From Materials Project: {formula:La2Bi4O9,spaceGroup:P1,id:mp-753102} |
| RD_490008961733_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ccmm,id:mp-600032} |
| RD_490013206802_000 | computation | Reference Data From Materials Project: {formula:CoAsS,spaceGroup:Pmn2_1,id:mp-553946} |
| RD_490032937540_000 | computation | Reference Data From Materials Project: {formula:FeNi(PO4)2,spaceGroup:R3,id:mp-780106} |
| RD_490037636145_000 | computation | Reference Data From Materials Project: {formula:CsDyCdTe3,spaceGroup:Cmcm,id:mp-12487} |
| RD_490068983252_000 | computation | Reference Data From Materials Project: {formula:Na3MgP2HO8,spaceGroup:P-1,id:mp-643658} |
| RD_490071292420_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-680112} |
| RD_490080785258_000 | computation | Reference Data From Materials Project: {formula:LiCrCO4,spaceGroup:Pmcn,id:mp-766650} |
| RD_490085739874_000 | computation | Reference Data From Materials Project: {formula:GaFeIr2,spaceGroup:Fm-3m,id:mp-865247} |
| RD_490086570563_000 | computation | Reference Data From Materials Project: {formula:TlN3,spaceGroup:I4/mcm,id:mp-870} |
| RD_490098869436_000 | computation | Reference Data From Materials Project: {formula:Tm2TiO5,spaceGroup:Cm,id:mp-530245} |
| RD_490101390434_000 | computation | Reference Data From Materials Project: {formula:Li3CrS4,spaceGroup:P-43m,id:mp-753982} |
| RD_490103414483_000 | computation | Reference Data From Materials Project: {formula:K2V3O8,spaceGroup:P4bm,id:mp-19596} |
| RD_490114310412_000 | computation | Reference Data From Materials Project: {formula:InAs,spaceGroup:F-43m,id:mp-20305} |
| RD_490115090009_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_490116189896_000 | computation | Reference Data From Materials Project: {formula:ErMg2,spaceGroup:P6_3/mmc,id:mp-30607} |
| RD_490133543040_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:P1,id:mp-763192} |
| RD_490140888074_000 | computation | Reference Data From Materials Project: {formula:KTh2V3O12,spaceGroup:C2/c,id:mp-25169} |
| RD_490154125572_000 | computation | Reference Data From Materials Project: {formula:MgH10SO9,spaceGroup:P-1,id:mp-24399} |
| RD_490167244648_000 | computation | Reference Data From Materials Project: {formula:Li2MnO3,spaceGroup:C2/m,id:mp-18988} |
| RD_490179891263_000 | computation | Reference Data From Materials Project: {formula:TeAuCl7,spaceGroup:P-1,id:mp-28330} |
| RD_490181025830_000 | computation | Cr in AFLOW crystal prototype A_cP8_223_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_490197622813_000 | computation | Reference Data From Materials Project: {formula:YTl3,spaceGroup:Pm-3m,id:mp-2393} |
| RD_490202579666_000 | computation | Reference Data From Materials Project: {formula:Ho2(SO4)3,spaceGroup:Pbcn,id:mp-768800} |
| RD_490204221471_000 | computation | Reference Data From Materials Project: {formula:CsNb(PO4)2,spaceGroup:P2_1/c,id:mp-540750} |
| RD_490222179933_000 | computation | Reference Data From Materials Project: {formula:KLiSO4,spaceGroup:P6_3,id:mp-6179} |
| RD_490228680470_000 | computation | Reference Data From Materials Project: {formula:LiNb8O14,spaceGroup:Pbam,id:mp-772216} |
| RD_490228871344_000 | computation | Reference Data From Materials Project: {formula:Eu3(B3Rh4)2,spaceGroup:Fmmm,id:mp-672322} |
| RD_490232368029_000 | computation | Reference Data From Materials Project: {formula:BaCu2(AsO4)2,spaceGroup:P2_1/c,id:mp-17262} |
| RD_490240818167_000 | computation | Reference Data From Materials Project: {formula:CsAlF4,spaceGroup:Pmnb,id:mp-572702} |
| RD_490265512288_000 | computation | Reference Data From Materials Project: {formula:NbAlCl8,spaceGroup:Ccmm,id:mp-28358} |
| RD_490284002287_000 | computation | Reference Data From Materials Project: {formula:Li7Mn(OF)3,spaceGroup:P1,id:mp-764323} |
| RD_490297342342_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)3,spaceGroup:Pbcm,id:mp-763621} |
| RD_490297951095_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764552} |
| RD_490312755730_000 | computation | Reference Data From Materials Project: {formula:Li4MnCrO6,spaceGroup:P1,id:mp-770156} |
| RD_490319360593_000 | computation | Reference Data From Materials Project: {formula:UNiSn,spaceGroup:F-43m,id:mp-672385} |
| RD_490357706314_000 | computation | Reference Data From Materials Project: {formula:VPO5,spaceGroup:Pna2_1,id:mp-770892} |
| RD_490364180333_000 | computation | Reference Data From Materials Project: {formula:Mn11ZnO16,spaceGroup:C222,id:mp-868333} |
| RD_490381757161_000 | computation | Reference Data From Materials Project: {formula:BaYSi4N7,spaceGroup:P6_3mc,id:mp-11670} |
| RD_490393896091_000 | computation | Reference Data From Materials Project: {formula:CsFeF4,spaceGroup:P4/nmm,id:mp-554225} |
| RD_490398639818_000 | computation | Reference Data From Materials Project: {formula:AcSi3,spaceGroup:P6_3/mmc,id:mp-866222} |
| RD_490409407589_000 | computation | Reference Data From Materials Project: {formula:La5Pb3I,spaceGroup:P6_3/mcm,id:mp-31288} |
| RD_490412282628_000 | computation | Reference Data From Materials Project: {formula:TeAs,spaceGroup:Fm-3m,id:mp-10051} |
| RD_490413191320_000 | computation | Reference Data From Materials Project: {formula:Cs2GaP3O10,spaceGroup:P2_1/c,id:mp-562504} |
| RD_490432657175_000 | computation | Reference Data From Materials Project: {formula:Mn3W3C,spaceGroup:Fd-3m,id:mp-15813} |
| RD_490442928510_000 | computation | Reference Data From Materials Project: {formula:Y15TmO24,spaceGroup:C2,id:mp-757001} |
| RD_490465531409_000 | computation | Reference Data From Materials Project: {formula:P4Se3I2,spaceGroup:I-42d,id:mp-28089} |
| RD_490472728339_000 | computation | FeW in AFLOW crystal prototype A7B6_hR13_166_ah_3c (Fe7W6 mu-phase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_490489900642_000 | computation | Reference Data From Materials Project: {formula:HgTe,spaceGroup:F-43m,id:mp-2730} |
| RD_490502166082_000 | computation | Reference Data From Materials Project: {formula:K2Er(NO3)5,spaceGroup:P2_1/c,id:mp-558276} |
| RD_490509690993_000 | computation | Reference Data From Materials Project: {formula:MnSiN2,spaceGroup:P2_1nb,id:mp-3606} |
| RD_490510559019_000 | computation | Reference Data From Materials Project: {formula:KNa3Al4(GeO4)4,spaceGroup:P2_1,id:mp-573281} |
| RD_490542208481_000 | computation | Reference Data From Materials Project: {formula:Na5Co2O5,spaceGroup:C2/c,id:mp-641500} |
| RD_490563024359_000 | computation | Al in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_490585463488_000 | computation | Reference Data From Materials Project: {formula:Pm2PdRh,spaceGroup:Fm-3m,id:mp-863726} |
| RD_490585595239_000 | computation | Reference Data From Materials Project: {formula:Be(HO)2,spaceGroup:P2_12_12_1,id:mp-697136} |
| RD_490600458449_000 | computation | Reference Data From Materials Project: {formula:Ta5N6,spaceGroup:P6_3/mcm,id:mp-1642} |
| RD_490603390898_000 | computation | Reference Data From Materials Project: {formula:Hf7P4,spaceGroup:C2/m,id:mp-18622} |
| RD_490606764497_000 | computation | Reference Data From Materials Project: {formula:U,spaceGroup:Cmcm,id:mp-44} |
| RD_490621376890_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2/c,id:mp-11684} |
| RD_490625470594_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-680113} |
| RD_490648251638_000 | computation | Reference Data From Materials Project: {formula:Sm4Mg3Co2,spaceGroup:P2/m,id:mp-571606} |
| RD_490651106919_000 | computation | Reference Data From Materials Project: {formula:ZrGaPt,spaceGroup:P-62c,id:mp-601253} |
| RD_490657777471_000 | computation | Reference Data From Materials Project: {formula:K2Ce(Si2O5)3,spaceGroup:C2/c,id:mp-557649} |
| RD_490666097174_000 | computation | Reference Data From Materials Project: {formula:Si(Sn3O4)2,spaceGroup:P6_3mc,id:mp-556100} |
| RD_490680625723_000 | computation | Reference Data From Materials Project: {formula:CaPrZn2,spaceGroup:Fm-3m,id:mp-866015} |
| RD_490687032062_000 | computation | Reference Data From Materials Project: {formula:Li12Ni11O28,spaceGroup:P1,id:mp-763296} |
| RD_490693328023_000 | computation | Reference Data From Materials Project: {formula:RbPSe3,spaceGroup:P3_121,id:mp-571464} |
| RD_490694825657_000 | computation | As in AFLOW crystal prototype A_cP1_221_a (alpha-Po). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_490699419600_000 | computation | Reference Data From Materials Project: {formula:Ba3Dy4O9,spaceGroup:R3,id:mp-8974} |
| RD_490710904684_000 | computation | Reference Data From Materials Project: {formula:Tm2TiO5,spaceGroup:C2/c,id:mp-755948} |
| RD_490725330656_000 | computation | Reference Data From Materials Project: {formula:Cu3(AsO4)2,spaceGroup:P2_1/c,id:mp-540858} |
| RD_490729938141_000 | computation | Reference Data From Materials Project: {formula:RbNpN3O11,spaceGroup:R-3c,id:mp-16907} |
| RD_490770889065_000 | computation | Reference Data From Materials Project: {formula:Li6Cr3Cu(PO4)6,spaceGroup:P1,id:mp-775604} |
| RD_490773056097_000 | computation | Reference Data From Materials Project: {formula:Li4Ti4Cr5O18,spaceGroup:Pbam,id:mp-868629} |
| RD_490783471139_000 | computation | Reference Data From Materials Project: {formula:Ba3Y2F12,spaceGroup:P4/mbm,id:mp-752420} |
| RD_490784634395_000 | computation | Reference Data From Materials Project: {formula:Na2SiBiBO7,spaceGroup:P2_1/m,id:mp-772999} |
| RD_490802996060_000 | computation | CoTi in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_490814652196_000 | computation | Reference Data From Materials Project: {formula:CsMnCr(CN)6,spaceGroup:F-43m,id:mp-505752} |
| RD_490816061201_000 | computation | Reference Data From Materials Project: {formula:Na3ZnPCO7,spaceGroup:P2_1/m,id:mp-767545} |
| RD_490828797385_000 | computation | Reference Data From Materials Project: {formula:Li7VN4,spaceGroup:P-43n,id:mp-4825} |
| RD_490833880222_000 | computation | Reference Data From Materials Project: {formula:CsAuSe,spaceGroup:Ccmm,id:mp-574599} |
| RD_490840787080_000 | computation | Reference Data From Materials Project: {formula:LiCr4(PO4)3,spaceGroup:Pmnn,id:mp-779350} |
| RD_490878676553_000 | computation | Reference Data From Materials Project: {formula:Ag3AuSe2,spaceGroup:I4_132,id:mp-3172} |
| RD_490947000781_000 | computation | Reference Data From Materials Project: {formula:LiSmHg2,spaceGroup:Fm-3m,id:mp-865812} |
| RD_490948897461_000 | computation | Reference Data From Materials Project: {formula:Dy2Tl,spaceGroup:P6_3/mmc,id:mp-30625} |
| RD_490961939852_000 | computation | Reference Data From Materials Project: {formula:Pr2CuRu,spaceGroup:Fm-3m,id:mp-861588} |
| RD_490963855739_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(SO4)2,spaceGroup:Pbca,id:mp-762832} |
| RD_490966636750_000 | computation | Reference Data From Materials Project: {formula:Na6BeO4,spaceGroup:P6_3mc,id:mp-755546} |
| RD_490977664852_000 | computation | Reference Data From Materials Project: {formula:Tm2IrPd,spaceGroup:Fm-3m,id:mp-865354} |
| RD_491020357078_000 | computation | Reference Data From Materials Project: {formula:ReH12C4O5F,spaceGroup:P-1,id:mp-23707} |
| RD_491036493099_000 | computation | Reference Data From Materials Project: {formula:Nb2ZnO6,spaceGroup:Pnab,id:mp-17177} |
| RD_491040350069_000 | computation | Reference Data From Materials Project: {formula:LiV2O4,spaceGroup:P2_1/m,id:mp-764906} |
| RD_491050694575_000 | computation | Reference Data From Materials Project: {formula:ErAlO3,spaceGroup:P6_3/mmc,id:mp-754184} |
| RD_491061813044_000 | computation | Reference Data From Materials Project: {formula:LaTlAg2,spaceGroup:Fm-3m,id:mp-867817} |
| RD_491069701954_000 | computation | Reference Data From Materials Project: {formula:LuScO3,spaceGroup:Pbnm,id:mp-776593} |
| RD_491076686585_000 | computation | Reference Data From Materials Project: {formula:LiNb(TeO4)3,spaceGroup:P1,id:mp-754519} |
| RD_491087678691_000 | computation | Reference Data From Materials Project: {formula:Ba10LiW7O30,spaceGroup:P3m1,id:mp-773964} |
| RD_491101565817_000 | computation | Reference Data From Materials Project: {formula:Sm2TlCd,spaceGroup:Fm-3m,id:mp-867191} |
| RD_491103924322_000 | computation | Reference Data From Materials Project: {formula:H14C3NF5,spaceGroup:P-1,id:mp-561300} |
| RD_491118379596_000 | computation | Reference Data From Materials Project: {formula:Er2TiO5,spaceGroup:Pnma,id:mp-771825} |
| RD_491136786188_000 | computation | Reference Data From Materials Project: {formula:Li2VF6,spaceGroup:Pc,id:mp-766910} |
| RD_491152665904_000 | computation | Reference Data From Materials Project: {formula:NdScO3,spaceGroup:Pbnm,id:mp-31117} |
| RD_491157277435_000 | computation | Reference Data From Materials Project: {formula:NdTlPd,spaceGroup:P-62m,id:mp-30799} |
| RD_491180043787_000 | computation | Reference Data From Materials Project: {formula:LiV(CO3)2,spaceGroup:P2_1,id:mp-767983} |
| RD_491185565902_000 | computation | Reference Data From Materials Project: {formula:SrNi5P3,spaceGroup:Cmcm,id:mp-18632} |
| RD_491221675352_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_491237604858_000 | computation | Reference Data From Materials Project: {formula:CoTe2,spaceGroup:Pmnn,id:mp-9945} |
| RD_491252920785_000 | computation | Reference Data From Materials Project: {formula:CdPtF6,spaceGroup:R-3,id:mp-5858} |
| RD_491258112048_000 | computation | Reference Data From Materials Project: {formula:Tm2CoRu,spaceGroup:Fm-3m,id:mp-865304} |
| RD_491263423688_000 | computation | Reference Data From Materials Project: {formula:ErSiPd,spaceGroup:Pmnm,id:mp-17093} |
| RD_491269145725_000 | computation | Reference Data From Materials Project: {formula:Ca3Al2Ge3,spaceGroup:Pmnb,id:mp-27997} |
| RD_491273663960_000 | computation | Reference Data From Materials Project: {formula:Tb2Ba2Mn4O11,spaceGroup:Imcb,id:mp-868127} |
| RD_491290414088_000 | computation | Reference Data From Materials Project: {formula:Ba4Ce2O7,spaceGroup:P2_1/c,id:mp-778589} |
| RD_491293844767_000 | computation | Reference Data From Materials Project: {formula:Ba11(Cd4Bi7)2,spaceGroup:P-1,id:mp-607525} |
| RD_491306498006_000 | computation | Reference Data From Materials Project: {formula:ZrNi2Sb,spaceGroup:P6_3/mmc,id:mp-3469} |
| RD_491320561870_000 | computation | Reference Data From Materials Project: {formula:NaZn13,spaceGroup:Fm-3c,id:mp-950} |
| RD_491354241310_000 | computation | Reference Data From Materials Project: {formula:Ti2InC,spaceGroup:P6_3/mmc,id:mp-20315} |
| RD_491361704225_000 | computation | Reference Data From Materials Project: {formula:MnVO4,spaceGroup:Cmcm,id:mp-25559} |
| RD_491369150797_000 | computation | Reference Data From Materials Project: {formula:VCu3S4,spaceGroup:P-43m,id:mp-3762} |
| RD_491374943144_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cmcm,id:mp-600111} |
| RD_491393929613_000 | computation | Reference Data From Materials Project: {formula:KFe(MoO4)2,spaceGroup:P-3m1,id:mp-19362} |
| RD_491400202545_000 | computation | Reference Data From Materials Project: {formula:DyRh,spaceGroup:Pm-3m,id:mp-232} |
| RD_491413984016_000 | computation | Reference Data From Materials Project: {formula:SmPPd,spaceGroup:P6_3/mmc,id:mp-10868} |
| RD_491417067803_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:P6_422,id:mp-763516} |
| RD_491417249720_000 | computation | Reference Data From Materials Project: {formula:Cs3Y2Br9,spaceGroup:R-3c,id:mp-568937} |
| RD_491429584834_000 | computation | Reference Data From Materials Project: {formula:Nb4CrS8,spaceGroup:P6_3/mmc,id:mp-5306} |
| RD_491447718783_000 | computation | Reference Data From Materials Project: {formula:PrMgZn2,spaceGroup:Fm-3m,id:mp-862759} |
| RD_491452566975_000 | computation | Reference Data From Materials Project: {formula:GaFe3,spaceGroup:Pm-3m,id:mp-19870} |
| RD_491453286552_000 | computation | Reference Data From Materials Project: {formula:Tb3Se4,spaceGroup:I-43d,id:mp-568808} |
| RD_491459300567_000 | computation | Reference Data From Materials Project: {formula:Sr8Fe3N8,spaceGroup:C2/m,id:mp-573523} |
| RD_491463993179_000 | computation | Reference Data From Materials Project: {formula:KNb2Se,spaceGroup:Fm-3m,id:mp-631304} |
| RD_491473377132_000 | computation | Reference Data From Materials Project: {formula:ScH2,spaceGroup:Fm-3m,id:mp-24237} |
| RD_491501564502_000 | computation | Reference Data From Materials Project: {formula:Na4Cu2C4SO16,spaceGroup:Fddd,id:mp-779142} |
| RD_491506815385_000 | computation | Reference Data From Materials Project: {formula:Ni3O4,spaceGroup:Cmmm,id:mp-656887} |
| RD_491512481679_000 | computation | Reference Data From Materials Project: {formula:Co3OF5,spaceGroup:Cmmm,id:mp-763915} |
| RD_491547224908_000 | computation | Reference Data From Materials Project: {formula:Li4MnO2F3,spaceGroup:Cm,id:mp-765313} |
| RD_491552599119_000 | computation | Ru in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_491556052786_000 | computation | Reference Data From Materials Project: {formula:LiLu2Os,spaceGroup:Fm-3m,id:mp-861963} |
| RD_491559079661_000 | computation | Reference Data From Materials Project: {formula:Li2NdAl,spaceGroup:Fm-3m,id:mp-866178} |
| RD_491559912299_000 | computation | Reference Data From Materials Project: {formula:H6N4O9,spaceGroup:P2_1,id:mp-625347} |
| RD_491573687029_000 | computation | Reference Data From Materials Project: {formula:Rb3U2Ge2O11,spaceGroup:P2_1/c,id:mp-558697} |
| RD_491576738449_000 | computation | Reference Data From Materials Project: {formula:HoInNi,spaceGroup:P-62m,id:mp-31426} |
| RD_491577198652_000 | computation | Reference Data From Materials Project: {formula:Li(MoO3)3,spaceGroup:P-1,id:mp-580783} |
| RD_491579118991_000 | computation | Reference Data From Materials Project: {formula:SiNi2P,spaceGroup:Pcab,id:mp-510422} |
| RD_491593702763_000 | computation | Reference Data From Materials Project: {formula:UH3,spaceGroup:Pm-3n,id:mp-24659} |
| RD_491607425400_000 | computation | Reference Data From Materials Project: {formula:CeMg,spaceGroup:Pm-3m,id:mp-1062} |
| RD_491622329812_000 | computation | Reference Data From Materials Project: {formula:HfU3Sb5,spaceGroup:P6_3/mcm,id:mp-12890} |
| RD_491627414658_000 | computation | Reference Data From Materials Project: {formula:Cu3TeO6,spaceGroup:Ia3,id:mp-21861} |
| RD_491639204853_000 | computation | Reference Data From Materials Project: {formula:Na2ZnO2,spaceGroup:P2_1/c,id:mp-29488} |
| RD_491642769148_000 | computation | Reference Data From Materials Project: {formula:Ti3Zn3C,spaceGroup:Fd-3m,id:mp-697076} |
| RD_491658003159_000 | computation | Reference Data From Materials Project: {formula:Li2AgF4,spaceGroup:R-3,id:mp-760781} |
| RD_491669192938_000 | computation | Reference Data From Materials Project: {formula:Na6Cr2B4SO16,spaceGroup:Fd3,id:mp-853192} |
| RD_491675937488_000 | computation | Reference Data From Materials Project: {formula:VO2,spaceGroup:I4/mmm,id:mp-25792} |
| RD_491680508806_000 | computation | Reference Data From Materials Project: {formula:CsCu2F5,spaceGroup:P2_1/c,id:mp-572903} |
| RD_491689716192_000 | computation | Reference Data From Materials Project: {formula:KNiAu3(CN)6,spaceGroup:P312,id:mp-567861} |
| RD_491697034643_000 | computation | Reference Data From Materials Project: {formula:Sr2FeCuSO3,spaceGroup:P4/nmm,id:mp-505312} |
| RD_491697875342_000 | computation | Reference Data From Materials Project: {formula:Fe3O5F,spaceGroup:Cmmm,id:mp-780547} |
| RD_491713639261_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-775238} |
| RD_491716980219_000 | computation | Reference Data From Materials Project: {formula:Sr(GaTe2)2,spaceGroup:Cccm,id:mp-6987} |
| RD_491718458735_000 | computation | Reference Data From Materials Project: {formula:Cs3Mo15Se17,spaceGroup:P6_3/m,id:mp-583278} |
| RD_491737665133_000 | computation | Reference Data From Materials Project: {formula:Sn2N2O,spaceGroup:P-3m1,id:mp-777394} |
| RD_491743230640_000 | computation | HN in AFLOW crystal prototype AB_oP32_53_2i_abegh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_491756371998_000 | computation | Reference Data From Materials Project: {formula:CaH8(NO5)2,spaceGroup:P2_1/c,id:mp-762501} |
| RD_491757209316_000 | computation | Reference Data From Materials Project: {formula:MnAlCo2,spaceGroup:Fm-3m,id:mp-3623} |
| RD_491764135727_000 | computation | CdSe 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_491765211403_000 | computation | Reference Data From Materials Project: {formula:LiFe2(CO3)4,spaceGroup:P2_1,id:mp-763599} |
| RD_491771643429_000 | computation | Reference Data From Materials Project: {formula:K2NaH5(CO4)2,spaceGroup:Pmnb,id:mp-505771} |
| RD_491787898643_000 | computation | Reference Data From Materials Project: {formula:CaMg3Si3O10,spaceGroup:P-1,id:mp-541026} |
| RD_491789595212_000 | computation | Reference Data From Materials Project: {formula:ErIn3,spaceGroup:Pm-3m,id:mp-1291} |
| RD_491800763920_000 | computation | Reference Data From Materials Project: {formula:DyAg2,spaceGroup:I4/mmm,id:mp-2618} |
| RD_491801264730_000 | computation | Reference Data From Materials Project: {formula:Tm2ZnS4,spaceGroup:Pcmn,id:mp-17043} |
| RD_491803315399_000 | computation | Reference Data From Materials Project: {formula:Sr(IO3)2,spaceGroup:P2_1,id:mp-754869} |
| RD_491807132883_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_491818880890_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_657345074068_000 and ClusterEnergyAndForces_6atom_Si__TE_657345074068_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_491835048071_000 | computation | Reference Data From Materials Project: {formula:Tm2HgOs,spaceGroup:Fm-3m,id:mp-865340} |
| RD_491835902487_000 | computation | Reference Data From Materials Project: {formula:SnIr,spaceGroup:P6_3/mmc,id:mp-20033} |
| RD_491841753231_000 | computation | Reference Data From Materials Project: {formula:Li3V4NiO12,spaceGroup:C2,id:mp-771792} |
| RD_491865711412_000 | computation | Reference Data From Materials Project: {formula:Li3La14(CuO7)4,spaceGroup:C2/m,id:mp-774918} |
| RD_491869660310_000 | computation | Reference Data From Materials Project: {formula:Na5AlP2(O4F)2,spaceGroup:P-3,id:mp-555488} |
| RD_491880159382_000 | computation | Reference Data From Materials Project: {formula:KPSe6,spaceGroup:Pc2_1b,id:mp-18625} |
| RD_491890717592_000 | computation | Reference Data From Materials Project: {formula:Rb4Cl2O,spaceGroup:I-42d,id:mp-38099} |
| RD_491891585504_000 | computation | CV in AFLOW crystal prototype A7B8_cP60_212_a2d_ce. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_491919235315_000 | computation | Reference Data From Materials Project: {formula:Se,spaceGroup:R-3,id:mp-147} |
| RD_491932988625_000 | computation | Reference Data From Materials Project: {formula:Fe2Cu3(SeO3)6,spaceGroup:P2_1/c,id:mp-565504} |
| RD_491943259026_000 | computation | Reference Data From Materials Project: {formula:Sm2Au5F21,spaceGroup:P4_12_12,id:mp-8778} |
| RD_491958696595_000 | computation | Reference Data From Materials Project: {formula:CeReB4,spaceGroup:Pmcb,id:mp-22361} |
| RD_491970161780_000 | computation | Reference Data From Materials Project: {formula:HoPt3,spaceGroup:Pm-3m,id:mp-195} |
| RD_491994032033_000 | computation | Reference Data From Materials Project: {formula:SmCl2,spaceGroup:P4_2/mnm,id:mp-867134} |
| RD_492008979991_000 | computation | Reference Data From Materials Project: {formula:Na11Ti8(PO4)12,spaceGroup:P1,id:mp-761068} |
| RD_492027309524_000 | computation | Reference Data From Materials Project: {formula:YbCoB4,spaceGroup:Pmcb,id:mp-22622} |
| RD_492029200852_000 | computation | Reference Data From Materials Project: {formula:Sr(SbO3)2,spaceGroup:P-31m,id:mp-9126} |
| RD_492063688245_000 | computation | Reference Data From Materials Project: {formula:Ca6GaN5,spaceGroup:P6_3/mcm,id:mp-17875} |
| RD_492070433956_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cc,id:mp-640556} |
| RD_492081080007_000 | computation | Reference Data From Materials Project: {formula:Mo(SeCl6)2,spaceGroup:Fd2d,id:mp-568726} |
| RD_492119823028_000 | computation | Reference Data From Materials Project: {formula:YbSr2ReO6,spaceGroup:Fm-3m,id:mp-13941} |
| RD_492119996152_000 | computation | Reference Data From Materials Project: {formula:CeYMg2,spaceGroup:Fm-3m,id:mp-866045} |
| RD_492130518748_000 | computation | Reference Data From Materials Project: {formula:K2Fe(PS3)2,spaceGroup:P2_1/c,id:mp-6744} |
| RD_492149066151_000 | computation | Reference Data From Materials Project: {formula:LiV2P4(HO8)2,spaceGroup:P1,id:mp-850229} |
| RD_492152628123_000 | computation | Reference Data From Materials Project: {formula:Pb2ClO2,spaceGroup:I4/mmm,id:mp-27942} |
| RD_492168210608_000 | computation | Reference Data From Materials Project: {formula:Mn2InO5,spaceGroup:Pbam,id:mp-774229} |
| RD_492211513082_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)4,spaceGroup:C222_1,id:mp-762191} |
| RD_492211573054_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_019211966087_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_019211966087_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_492222771782_000 | computation | Reference Data From Materials Project: {formula:Be22W,spaceGroup:Fd-3m,id:mp-30444} |
| RD_492234697982_000 | computation | Reference Data From Materials Project: {formula:LiNbO2,spaceGroup:P6_3/mmc,id:mp-3924} |
| RD_492259939337_000 | computation | Reference Data From Materials Project: {formula:Ba2Zn3(AsO)2,spaceGroup:I4/mmm,id:mp-14769} |
| RD_492261889642_000 | computation | Reference Data From Materials Project: {formula:LiErHg2,spaceGroup:Fm-3m,id:mp-862618} |
| RD_492262079898_000 | computation | Reference Data From Materials Project: {formula:Ba2BeGa,spaceGroup:F-43m,id:mp-631574} |
| RD_492288178798_000 | computation | Reference Data From Materials Project: {formula:Ca3Sn2S7,spaceGroup:Pmcb,id:mp-866475} |
| RD_492317097408_000 | computation | Reference Data From Materials Project: {formula:CeCoGe,spaceGroup:P4/nmm,id:mp-21339} |
| RD_492319602677_000 | computation | Reference Data From Materials Project: {formula:GaCu3,spaceGroup:P6_3/mmc,id:mp-865798} |
| RD_492328360445_000 | computation | Reference Data From Materials Project: {formula:Na3TiP3NO9,spaceGroup:P2_13,id:mp-21703} |
| RD_492345624460_000 | computation | Reference Data From Materials Project: {formula:Yb2PdRh,spaceGroup:Fm-3m,id:mp-864882} |
| RD_492348660553_000 | computation | Reference Data From Materials Project: {formula:NaV5O8,spaceGroup:C2,id:mp-765705} |
| RD_492364348750_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3GaO8,spaceGroup:P2/m,id:mp-770030} |
| RD_492377819420_000 | computation | Reference Data From Materials Project: {formula:HfSnPd,spaceGroup:F-43m,id:mp-11869} |
| RD_492381544081_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_406636179613_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_406636179613_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_492406995016_000 | computation | Reference Data From Materials Project: {formula:Yb4Ge6Rh7,spaceGroup:Im-3m,id:mp-570070} |
| RD_492411925415_000 | computation | Reference Data From Materials Project: {formula:Au2S,spaceGroup:Pn-3m,id:mp-947} |
| RD_492419332363_000 | computation | Reference Data From Materials Project: {formula:SrC10,spaceGroup:Im3,id:mp-17674} |
| RD_492426404533_000 | computation | Reference Data From Materials Project: {formula:ScInRh2,spaceGroup:Fm-3m,id:mp-867842} |
| RD_492426879361_000 | computation | Reference Data From Materials Project: {formula:CeBPd3,spaceGroup:Pm-3m,id:mp-19948} |
| RD_492440503843_000 | computation | Reference Data From Materials Project: {formula:UOF4,spaceGroup:I-42d,id:mp-17004} |
| RD_492449582056_000 | computation | Reference Data From Materials Project: {formula:AuClO,spaceGroup:R-3,id:mp-27265} |
| RD_492471860118_000 | computation | Reference Data From Materials Project: {formula:CaAs,spaceGroup:P-62m,id:mp-888} |
| RD_492478167018_000 | computation | Reference Data From Materials Project: {formula:Ho2MoO6,spaceGroup:C2/c,id:mp-542477} |
| RD_492503890780_000 | computation | AlNi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_492524687748_000 | computation | Reference Data From Materials Project: {formula:NaU2Cl6,spaceGroup:P2_1/c,id:mp-676303} |
| RD_492529869831_000 | computation | Reference Data From Materials Project: {formula:LuSbRh2,spaceGroup:Fm-3m,id:mp-866137} |
| RD_492540291581_000 | computation | Reference Data From Materials Project: {formula:PaTlO3,spaceGroup:Pm-3m,id:mp-862832} |
| RD_492543506936_000 | computation | Reference Data From Materials Project: {formula:LuAlO3,spaceGroup:P6_3/mmc,id:mp-755358} |
| RD_492545279350_000 | computation | Reference Data From Materials Project: {formula:V6Si7Ni16,spaceGroup:Fm-3m,id:mp-636953} |
| RD_492555046712_000 | computation | Reference Data From Materials Project: {formula:Be(CoO2)2,spaceGroup:Fd-3m,id:mp-770957} |
| RD_492584448487_000 | computation | Reference Data From Materials Project: {formula:V2O3F,spaceGroup:Ibmm,id:mp-774138} |
| RD_492588113424_000 | computation | Reference Data From Materials Project: {formula:Sr3Tl2O6,spaceGroup:Pmcb,id:mp-31355} |
| RD_492606685938_000 | computation | Reference Data From Materials Project: {formula:Ca(AlSi)2,spaceGroup:P-3m1,id:mp-7704} |
| RD_492610405625_000 | computation | Reference Data From Materials Project: {formula:DyGePt,spaceGroup:Pmnb,id:mp-20739} |
| RD_492641813390_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pna2_1,id:mp-780012} |
| RD_492643128969_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2Si2O9,spaceGroup:Pnca,id:mp-762523} |
| RD_492678189247_000 | computation | Reference Data From Materials Project: {formula:NbCoB2,spaceGroup:Pmnb,id:mp-20877} |
| RD_492697615640_000 | computation | Reference Data From Materials Project: {formula:FeSn2(CN)6,spaceGroup:P-3,id:mp-21231} |
| RD_492701084804_000 | computation | Reference Data From Materials Project: {formula:Li2MnCuO4,spaceGroup:I-4m2,id:mp-775241} |
| RD_492720190043_000 | computation | Reference Data From Materials Project: {formula:Li3CrFe3O8,spaceGroup:P6_3mc,id:mp-763933} |
| RD_492745568737_000 | computation | Reference Data From Materials Project: {formula:Na2TiAu,spaceGroup:Fm-3m,id:mp-631554} |
| RD_492757313323_000 | computation | Reference Data From Materials Project: {formula:Mn2FeO4,spaceGroup:Ibmm,id:mp-38856} |
| RD_492773640877_000 | computation | Reference Data From Materials Project: {formula:LiFe2O3,spaceGroup:P-3m1,id:mp-769789} |
| RD_492775299425_000 | computation | Reference Data From Materials Project: {formula:AgSbS2,spaceGroup:C2/c,id:mp-3922} |
| RD_492779122988_000 | computation | Reference Data From Materials Project: {formula:Fe(WO4)2,spaceGroup:C2/c,id:mp-25537} |
| RD_492780108429_000 | computation | Reference Data From Materials Project: {formula:BaTeMo2O9,spaceGroup:P2_1,id:mp-19049} |
| RD_492785956921_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P-1,id:mp-780850} |
| RD_492796628502_000 | computation | Reference Data From Materials Project: {formula:LiMnO2,spaceGroup:P-1,id:mp-772021} |
| RD_492798049524_000 | computation | Reference Data From Materials Project: {formula:Na6Cr2P(CO4)4,spaceGroup:Fd3,id:mp-770548} |
| RD_492806197964_000 | computation | Reference Data From Materials Project: {formula:Na2Sn(CO2)4,spaceGroup:C2/c,id:mp-554823} |
| RD_492808740917_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Fm-3m,id:mp-10064} |
| RD_492817884165_000 | computation | MoU in AFLOW crystal prototype AB2_tI6_139_a_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_492847260315_000 | computation | Reference Data From Materials Project: {formula:LuInRh2,spaceGroup:Fm-3m,id:mp-865884} |
| RD_492850881849_000 | computation | Reference Data From Materials Project: {formula:S4N4O3,spaceGroup:P2_1/c,id:mp-540808} |
| RD_492869759517_000 | computation | Reference Data From Materials Project: {formula:BaYF5,spaceGroup:P2_1,id:mp-754920} |
| RD_492890981755_000 | computation | Reference Data From Materials Project: {formula:Rb2SO4,spaceGroup:Pmnb,id:mp-3372} |
| RD_492893097730_000 | computation | Reference Data From Materials Project: {formula:Cs3SrCu2C7(SN)7,spaceGroup:I-42m,id:mp-572625} |
| RD_492905347457_000 | computation | Reference Data From Materials Project: {formula:Ba6Mg23,spaceGroup:Fm-3m,id:mp-568512} |
| RD_492924430599_000 | computation | Reference Data From Materials Project: {formula:TlSbSe2,spaceGroup:P2_1/m,id:mp-567318} |
| RD_492926277115_000 | computation | Reference Data From Materials Project: {formula:Si2Bi14RhI12,spaceGroup:P4/mcc,id:mp-568271} |
| RD_492972684222_000 | computation | Reference Data From Materials Project: {formula:CsMgPO4,spaceGroup:Pmnb,id:mp-18329} |
| RD_493004730177_000 | computation | Reference Data From Materials Project: {formula:Na3MnO3,spaceGroup:P4_2/mnm,id:mp-850074} |
| RD_493024168500_000 | computation | Reference Data From Materials Project: {formula:Cr4P9O32,spaceGroup:P-42_1c,id:mp-504406} |
| RD_493065730286_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-764582} |
| RD_493098922578_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_493099681324_000 | computation | Reference Data From Materials Project: {formula:Mn3Fe2(SiO4)3,spaceGroup:Ia-3d,id:mp-19626} |
| RD_493120285335_000 | computation | Reference Data From Materials Project: {formula:Th(GeRh)2,spaceGroup:I4/mmm,id:mp-3011} |
| RD_493121686280_000 | computation | Reference Data From Materials Project: {formula:H2O,spaceGroup:Cmc2_1,id:mp-673658} |
| RD_493127351316_000 | computation | Reference Data From Materials Project: {formula:KMgH3,spaceGroup:Pm-3m,id:mp-23737} |
| RD_493127986553_000 | computation | Reference Data From Materials Project: {formula:H9BrO4,spaceGroup:P1,id:mp-625661} |
| RD_493128848167_000 | computation | Reference Data From Materials Project: {formula:CrSb,spaceGroup:P6_3/mmc,id:mp-1641} |
| RD_493159281139_000 | computation | Reference Data From Materials Project: {formula:Li8Mn(O2F)2,spaceGroup:P-1,id:mp-763440} |
| RD_493189493740_000 | computation | Reference Data From Materials Project: {formula:K3AlH6,spaceGroup:P2_1/c,id:mp-24034} |
| RD_493203194345_000 | computation | Reference Data From Materials Project: {formula:ErGeAu,spaceGroup:P6_3mc,id:mp-12563} |
| RD_493215527627_000 | computation | Reference Data From Materials Project: {formula:CsK2Sb,spaceGroup:Fm-3m,id:mp-581024} |
| RD_493225434296_000 | computation | Reference Data From Materials Project: {formula:MgO,spaceGroup:P6_3mc,id:mp-549706} |
| RD_493236028001_000 | computation | Reference Data From Materials Project: {formula:MgRh,spaceGroup:Pm-3m,id:mp-1172} |
| RD_493243867786_000 | computation | Reference Data From Materials Project: {formula:Li2AsPCO7,spaceGroup:P2_1/m,id:mp-768153} |
| RD_493254198720_000 | computation | Reference Data From Materials Project: {formula:Ba4OF6,spaceGroup:P4_2/nmc,id:mp-754354} |
| RD_493256126725_000 | computation | Reference Data From Materials Project: {formula:La14Mn15O48,spaceGroup:P-1,id:mp-705798} |
| RD_493261216458_000 | computation | Reference Data From Materials Project: {formula:Co(PO3)4,spaceGroup:P2_1,id:mp-31572} |
| RD_493272685593_000 | computation | OTi in AFLOW crystal prototype A2B_oP12_62_2c_c (Cotunnite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_493279986733_000 | computation | Reference Data From Materials Project: {formula:NaAlSe2,spaceGroup:C2/c,id:mp-17060} |
| RD_493281927443_000 | computation | Reference Data From Materials Project: {formula:B9C,spaceGroup:P1,id:mp-633538} |
| RD_493301279138_000 | computation | Reference Data From Materials Project: {formula:CrHgO4,spaceGroup:Ccmm,id:mp-19380} |
| RD_493302459577_000 | computation | Reference Data From Materials Project: {formula:KNa2LiTi2Fe2(SiO3)8,spaceGroup:Cc,id:mp-542926} |
| RD_493303093160_000 | computation | Reference Data From Materials Project: {formula:Li2P5WO15,spaceGroup:Cc,id:mp-764948} |
| RD_493312619365_000 | computation | Reference Data From Materials Project: {formula:NaSrNb2,spaceGroup:Fm-3m,id:mp-631481} |
| RD_493315944274_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:Pbnm,id:mp-766923} |
| RD_493329901092_000 | computation | Reference Data From Materials Project: {formula:Fe11Co5,spaceGroup:P4/mmm,id:mp-601848} |
| RD_493331414487_000 | computation | Reference Data From Materials Project: {formula:Sc3InB,spaceGroup:Pm-3m,id:mp-19726} |
| RD_493345932323_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_493348441345_000 | computation | Reference Data From Materials Project: {formula:Li4TiFe3Cu2(PO4)6,spaceGroup:P1,id:mp-778677} |
| RD_493361061090_000 | computation | Reference Data From Materials Project: {formula:YCuS2,spaceGroup:Pmcn,id:mp-10533} |
| RD_493370831394_000 | computation | Reference Data From Materials Project: {formula:Li9Fe3P8O29,spaceGroup:P-3c1,id:mp-579738} |
| RD_493371209374_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)3,spaceGroup:P2_12_12_1,id:mp-851012} |
| RD_493378359535_000 | computation | Reference Data From Materials Project: {formula:ScCuSn,spaceGroup:P6_3mc,id:mp-13203} |
| RD_493399241112_000 | computation | Reference Data From Materials Project: {formula:Na2LaPCO7,spaceGroup:P2_1/m,id:mp-767533} |
| RD_493400451253_000 | computation | Reference Data From Materials Project: {formula:Li4FeSi2O7,spaceGroup:Cc,id:mp-761968} |
| RD_493412431961_000 | computation | Reference Data From Materials Project: {formula:Nb3Sn,spaceGroup:Pm-3n,id:mp-1326} |
| RD_493416841995_000 | computation | Reference Data From Materials Project: {formula:Sm2PbS4,spaceGroup:I-42d,id:mp-675511} |
| RD_493426375204_000 | computation | Reference Data From Materials Project: {formula:RbNiW(OF)3,spaceGroup:C2/c,id:mp-694996} |
| RD_493432996092_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_425416029256_000 and ClusterEnergyAndForces_3atom_Si__TE_425416029256_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_493434463636_000 | computation | CrO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_493434596691_000 | computation | Reference Data From Materials Project: {formula:Tl4SnSe3,spaceGroup:P2_1,id:mp-531170} |
| RD_493461063451_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:P-1,id:mp-770205} |
| RD_493466666597_000 | computation | Reference Data From Materials Project: {formula:HoTe,spaceGroup:Fm-3m,id:mp-919} |
| RD_493483098731_000 | computation | Reference Data From Materials Project: {formula:YbZrRh2,spaceGroup:Fm-3m,id:mp-865536} |
| RD_493493199585_000 | computation | AlNi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_493504311969_000 | computation | Reference Data From Materials Project: {formula:Y4Al23Ni6,spaceGroup:C2/m,id:mp-4847} |
| RD_493560304902_000 | computation | Reference Data From Materials Project: {formula:Na3CuB8H17O23,spaceGroup:P-1,id:mp-722906} |
| RD_493570896684_000 | computation | Reference Data From Materials Project: {formula:H3ClO5,spaceGroup:Pm,id:mp-625172} |
| RD_493574496263_000 | computation | Reference Data From Materials Project: {formula:Ag2PHO4,spaceGroup:P3_112,id:mp-707138} |
| RD_493610085126_000 | computation | Reference Data From Materials Project: {formula:Li5B4,spaceGroup:Cm,id:mp-632822} |
| RD_493635177311_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(Si2O5)3,spaceGroup:P-1,id:mp-767058} |
| RD_493668219763_000 | computation | Reference Data From Materials Project: {formula:BaLaZnRuO6,spaceGroup:P1,id:mp-39259} |
| RD_493688143507_000 | computation | Reference Data From Materials Project: {formula:Lu5Rh3,spaceGroup:P6_3/mcm,id:mp-865778} |
| RD_493688226957_000 | computation | Reference Data From Materials Project: {formula:RhSe,spaceGroup:P6_3/mmc,id:mp-900} |
| RD_493697372125_000 | computation | Al in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_493738417164_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Ni3O10,spaceGroup:P-1,id:mp-762854} |
| RD_493739939284_000 | computation | Reference Data From Materials Project: {formula:Li2AgF3,spaceGroup:Pnma,id:mp-760805} |
| RD_493761154921_000 | computation | Reference Data From Materials Project: {formula:LiCo2C2O7,spaceGroup:C2,id:mp-763600} |
| RD_493776873079_000 | computation | Reference Data From Materials Project: {formula:MnSeO3,spaceGroup:Pbnm,id:mp-25034} |
| RD_493782534528_000 | computation | Rb in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_493787026577_000 | computation | Reference Data From Materials Project: {formula:VSO4,spaceGroup:Pnma,id:mp-769995} |
| RD_493789625001_000 | computation | Reference Data From Materials Project: {formula:CaGeO3,spaceGroup:P-1,id:mp-776086} |
| RD_493816581020_000 | computation | Reference Data From Materials Project: {formula:Sc3Tc,spaceGroup:P6_3/mmc,id:mp-861889} |
| RD_493820357669_000 | computation | Reference Data From Materials Project: {formula:LuAu,spaceGroup:Pm-3m,id:mp-11249} |
| RD_493822732526_000 | computation | Reference Data From Materials Project: {formula:KHfPdF7,spaceGroup:Pcnn,id:mp-17429} |
| RD_493825760491_000 | computation | Reference Data From Materials Project: {formula:TiCuSn,spaceGroup:P6_3mc,id:mp-19983} |
| RD_493840384631_000 | computation | Reference Data From Materials Project: {formula:MnVP2(HO5)2,spaceGroup:P-1,id:mp-766980} |
| RD_493840603655_000 | computation | Reference Data From Materials Project: {formula:V2O3F,spaceGroup:C2/m,id:mp-849388} |
| RD_493850678625_000 | computation | Reference Data From Materials Project: {formula:TmS,spaceGroup:Fm-3m,id:mp-1766} |
| RD_493875080913_000 | computation | Reference Data From Materials Project: {formula:La(AlGe)2,spaceGroup:P-3m1,id:mp-10580} |
| RD_493883728705_000 | computation | Reference Data From Materials Project: {formula:Mg(GaS2)2,spaceGroup:C2/c,id:mp-667323} |
| RD_493889214508_000 | computation | Reference Data From Materials Project: {formula:Na2Sr7Al6F34,spaceGroup:C2/m,id:mp-555865} |
| RD_493896737853_000 | computation | Reference Data From Materials Project: {formula:MgSnIr2,spaceGroup:Fm-3m,id:mp-864906} |
| RD_493901486217_000 | computation | Reference Data From Materials Project: {formula:LaSe2,spaceGroup:P2_1/c,id:mp-570668} |
| RD_493916973315_000 | computation | Reference Data From Materials Project: {formula:BaVZnP2O9,spaceGroup:Pbca,id:mp-554925} |
| RD_493934191877_000 | computation | Reference Data From Materials Project: {formula:GdFe3(BO3)4,spaceGroup:R32,id:mp-638598} |
| RD_493964112945_000 | computation | Reference Data From Materials Project: {formula:KYO2,spaceGroup:R-3m,id:mp-8409} |
| RD_493986870512_000 | computation | Reference Data From Materials Project: {formula:TiOs,spaceGroup:Pm-3m,id:mp-291} |
| RD_493992794594_000 | computation | Reference Data From Materials Project: {formula:Na14Ni2O9,spaceGroup:P-3,id:mp-764496} |
| RD_493999078158_000 | computation | Reference Data From Materials Project: {formula:HoCo5,spaceGroup:P6/mmm,id:mp-2435} |
| RD_494004614244_000 | computation | Reference Data From Materials Project: {formula:Sb2Au,spaceGroup:Pa3,id:mp-738} |
| RD_494016307993_000 | computation | Reference Data From Materials Project: {formula:Ho3Ge3Ir2,spaceGroup:Cmcm,id:mp-29118} |
| RD_494020257982_000 | computation | Reference Data From Materials Project: {formula:Th2N3,spaceGroup:P-3m1,id:mp-1940} |
| RD_494024691639_000 | computation | Reference Data From Materials Project: {formula:KCSeN,spaceGroup:P2_1/c,id:mp-568943} |
| RD_494034045506_000 | computation | Reference Data From Materials Project: {formula:LiTaRu2,spaceGroup:Fm-3m,id:mp-861954} |
| RD_494034846802_000 | computation | Reference Data From Materials Project: {formula:Mn3VO8,spaceGroup:R-3m,id:mp-771844} |
| RD_494036313430_000 | computation | Reference Data From Materials Project: {formula:K2Nd2IrO7,spaceGroup:R-3c,id:mp-555717} |
| RD_494063956807_000 | computation | Reference Data From Materials Project: {formula:CsGeBr3,spaceGroup:Pm-3m,id:mp-570223} |
| RD_494066396026_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a pseudo-randomly generated 64-atom periodic, orthogonal cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_random_64atom_Si__TE_485000109525_000 and TriclinicPBCEnergyAndForces_random_64atom_Si__TE_485000109525_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 108 irredundant k-points). |
| RD_494116661423_000 | computation | Reference Data From Materials Project: {formula:As2Kr3F16,spaceGroup:P2_1/c,id:mp-30014} |
| RD_494134396823_000 | computation | Reference Data From Materials Project: {formula:Li3BiS3,spaceGroup:P2_1/c,id:mp-753477} |
| RD_494153080221_000 | computation | Reference Data From Materials Project: {formula:VOF3,spaceGroup:Pc,id:mp-764269} |
| RD_494154003289_000 | computation | Reference Data From Materials Project: {formula:Pu2Se3,spaceGroup:I-42d,id:mp-32672} |
| RD_494233236778_000 | computation | Reference Data From Materials Project: {formula:NbSeI3,spaceGroup:C2/c,id:mp-541817} |
| RD_494236684103_000 | computation | Reference Data From Materials Project: {formula:SnPO3F,spaceGroup:P2_1/c,id:mp-555838} |
| RD_494258690816_000 | computation | Reference Data From Materials Project: {formula:VO2F,spaceGroup:P1,id:mp-778616} |
| RD_494266016864_000 | computation | CdS 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_494273598512_000 | computation | Reference Data From Materials Project: {formula:Rb2ZnBr4,spaceGroup:Pmnb,id:mp-570168} |
| RD_494303626809_000 | computation | Reference Data From Materials Project: {formula:LiCoB2O5,spaceGroup:C2/c,id:mp-773219} |
| RD_494313073745_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_494320264526_000 | computation | Reference Data From Materials Project: {formula:Te7WCl5O,spaceGroup:Pcaa,id:mp-697593} |
| RD_494329425092_000 | computation | Reference Data From Materials Project: {formula:BaNaFe4P6H3O25,spaceGroup:P2_1/c,id:mp-735783} |
| RD_494334277019_000 | computation | Reference Data From Materials Project: {formula:Ce3CuSnS7,spaceGroup:P6_3,id:mp-510567} |
| RD_494346268953_000 | computation | Reference Data From Materials Project: {formula:Na3MnSiBO7,spaceGroup:P2_1/m,id:mp-773957} |
| RD_494373458556_000 | computation | Reference Data From Materials Project: {formula:BaMnP2O7,spaceGroup:P-1,id:mp-19194} |
| RD_494383853647_000 | computation | Reference Data From Materials Project: {formula:Mg11Mn2O13,spaceGroup:Immm,id:mp-765028} |
| RD_494392312293_000 | computation | Reference Data From Materials Project: {formula:K2Sr2O3,spaceGroup:P2_1/c,id:mp-756334} |
| RD_494396847143_000 | computation | Reference Data From Materials Project: {formula:LiGaAu2,spaceGroup:Fm-3m,id:mp-861900} |
| RD_494403675940_000 | computation | Reference Data From Materials Project: {formula:NaI,spaceGroup:Fm-3m,id:mp-23268} |
| RD_494415316828_000 | computation | Reference Data From Materials Project: {formula:La2Ge5Rh3,spaceGroup:Imcb,id:mp-18055} |
| RD_494426226310_000 | computation | Reference Data From Materials Project: {formula:Ce11O20,spaceGroup:P-1,id:mp-505619} |
| RD_494428445308_000 | computation | Reference Data From Materials Project: {formula:Ge2C2(SeF2)3,spaceGroup:Fd-3m,id:mp-541146} |
| RD_494429883913_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_494430478746_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:Cm,id:mp-849503} |
| RD_494430670872_000 | computation | Reference Data From Materials Project: {formula:ErRh2,spaceGroup:Fd-3m,id:mp-1762} |
| RD_494437123621_000 | computation | Reference Data From Materials Project: {formula:In3Ir,spaceGroup:P4_2/mnm,id:mp-630976} |
| RD_494440595498_000 | computation | Reference Data From Materials Project: {formula:ScBiO3,spaceGroup:Pm-3m,id:mp-550008} |
| RD_494445634157_000 | computation | Reference Data From Materials Project: {formula:AlSCl7,spaceGroup:Pc,id:mp-555805} |
| RD_494446715219_000 | computation | Reference Data From Materials Project: {formula:MgTi3Nb2(PbO3)6,spaceGroup:P-3m1,id:mp-677094} |
| RD_494460418720_000 | computation | Reference Data From Materials Project: {formula:La3CuGeS7,spaceGroup:P6_3,id:mp-582767} |
| RD_494478171190_000 | computation | Reference Data From Materials Project: {formula:TbHoO3,spaceGroup:Pbnm,id:mp-755740} |
| RD_494505767801_000 | computation | Reference Data From Materials Project: {formula:Mo(HO2)2,spaceGroup:P1,id:mp-626586} |
| RD_494511376520_000 | computation | Reference Data From Materials Project: {formula:FeH8(BrO2)2,spaceGroup:P2_1/c,id:mp-25531} |
| RD_494520801685_000 | computation | Reference Data From Materials Project: {formula:BaLa2PtO5,spaceGroup:P4/mbm,id:mp-8809} |
| RD_494529661022_000 | computation | Reference Data From Materials Project: {formula:La10Ga5Br4,spaceGroup:I4/mcm,id:mp-680502} |
| RD_494546857140_000 | computation | Reference Data From Materials Project: {formula:TiNiGe,spaceGroup:F-43m,id:mp-961694} |
| RD_494551834414_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_442540645804_000 and ClusterEnergyAndForces_3atom_Si__TE_442540645804_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_494580667948_000 | computation | Reference Data From Materials Project: {formula:MnCdO2,spaceGroup:P4/mmm,id:mp-763469} |
| RD_494587276520_000 | computation | Reference Data From Materials Project: {formula:LiMgSnPd,spaceGroup:F-43m,id:mp-7555} |
| RD_494597552738_000 | computation | Reference Data From Materials Project: {formula:Be3N2,spaceGroup:P6_3/mmc,id:mp-6977} |
| RD_494617654892_000 | computation | Reference Data From Materials Project: {formula:RbH3(SeO3)2,spaceGroup:P2_12_12_1,id:mp-720572} |
| RD_494655557618_000 | computation | Reference Data From Materials Project: {formula:Cu3BiS3,spaceGroup:P2_12_12_1,id:mp-607291} |
| RD_494659626172_000 | computation | Reference Data From Materials Project: {formula:Mn2F7,spaceGroup:P2_1/c,id:mp-765269} |
| RD_494664464315_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:P-43m,id:mp-571653} |
| RD_494665844586_000 | computation | Reference Data From Materials Project: {formula:AgI,spaceGroup:F-43m,id:mp-22925} |
| RD_494666381459_000 | computation | Reference Data From Materials Project: {formula:ZnGaP2H4NO8,spaceGroup:P2_1,id:mp-693132} |
| RD_494673477919_000 | computation | Reference Data From Materials Project: {formula:PaH3,spaceGroup:Pm-3n,id:mp-505570} |
| RD_494682451104_000 | computation | Reference Data From Materials Project: {formula:CeTmS3,spaceGroup:P2_1/m,id:mp-541836} |
| RD_494683524971_000 | computation | Reference Data From Materials Project: {formula:SrCrW2,spaceGroup:Fm-3m,id:mp-631277} |
| RD_494683570687_000 | computation | Reference Data From Materials Project: {formula:LiPt,spaceGroup:P-6m2,id:mp-11807} |
| RD_494698361614_000 | computation | Reference Data From Materials Project: {formula:SrSi4Cu9,spaceGroup:I4/mcm,id:mp-11142} |
| RD_494724646016_000 | computation | Reference Data From Materials Project: {formula:CuSe,spaceGroup:P6_3/mmc,id:mp-582060} |
| RD_494734004348_000 | computation | BeO in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_494734808905_000 | computation | Reference Data From Materials Project: {formula:K3Ag3As2,spaceGroup:R-3m,id:mp-14206} |
| RD_494753246799_000 | computation | Reference Data From Materials Project: {formula:ZnSiO3,spaceGroup:P2_1/c,id:mp-641917} |
| RD_494753497961_000 | computation | CPt 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_494762542749_000 | computation | Reference Data From Materials Project: {formula:Al5CuSe8,spaceGroup:F-43m,id:mp-37405} |
| RD_494772115715_000 | computation | Reference Data From Materials Project: {formula:BaPdF4,spaceGroup:I4/mcm,id:mp-12623} |
| RD_494783741205_000 | computation | Reference Data From Materials Project: {formula:Co3OF5,spaceGroup:Pn2_1m,id:mp-763417} |
| RD_494810272864_000 | computation | Reference Data From Materials Project: {formula:MoO2,spaceGroup:I4_1/amd,id:mp-714969} |
| RD_494816471614_000 | computation | Reference Data From Materials Project: {formula:Rb2Bi(ClO4)5,spaceGroup:P-1,id:mp-557599} |
| RD_494827105981_000 | computation | Reference Data From Materials Project: {formula:FeS,spaceGroup:P-3m1,id:mp-849057} |
| RD_494829607755_000 | computation | Reference Data From Materials Project: {formula:K2Os(Cl2O)2,spaceGroup:I4/mmm,id:mp-23097} |
| RD_494868884272_000 | computation | Reference Data From Materials Project: {formula:Li5SbS,spaceGroup:P2_1/c,id:mp-775372} |
| RD_494869441682_000 | computation | Reference Data From Materials Project: {formula:RbFeP2(HO4)2,spaceGroup:R-3c,id:mp-744814} |
| RD_494887409865_000 | computation | Reference Data From Materials Project: {formula:LiMnO2,spaceGroup:Pmnm,id:mp-850107} |
| RD_494894407552_000 | computation | Reference Data From Materials Project: {formula:Te2Pd,spaceGroup:P-3m1,id:mp-782} |
| RD_494938724549_000 | computation | AuCu 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_494939561512_000 | computation | Reference Data From Materials Project: {formula:Mg3Rh,spaceGroup:P6_3cm,id:mp-542429} |
| RD_494952130088_000 | computation | Reference Data From Materials Project: {formula:Cs2Bi8Se13,spaceGroup:P2_1/m,id:mp-680317} |
| RD_494952621669_000 | computation | CdSe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_494956685586_000 | computation | Reference Data From Materials Project: {formula:NaCu3Te2,spaceGroup:R3m,id:mp-504928} |
| RD_494967106575_000 | computation | NU in AFLOW crystal prototype A3B2_hP5_164_ad_d (La2O3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_494974849559_000 | computation | Reference Data From Materials Project: {formula:LiFe(Si2O5)3,spaceGroup:Cmce,id:mp-775750} |
| RD_494984492726_000 | computation | Reference Data From Materials Project: {formula:Na2Be2O3,spaceGroup:P2_1/c,id:mp-755789} |
| RD_494987382857_000 | computation | Reference Data From Materials Project: {formula:NaLu(Pd3O4)2,spaceGroup:Pm3,id:mp-6533} |
| RD_494991189293_000 | computation | Reference Data From Materials Project: {formula:ScTe,spaceGroup:P6_3/mmc,id:mp-10026} |
| RD_494992354760_000 | computation | Reference Data From Materials Project: {formula:BaCaI4,spaceGroup:Pm2m,id:mp-753775} |
| RD_494996594106_000 | computation | Reference Data From Materials Project: {formula:CoSe2,spaceGroup:Pa3,id:mp-22309} |
| RD_495029879166_000 | computation | Reference Data From Materials Project: {formula:K15Nd7Zr9(PO4)24,spaceGroup:P1,id:mp-686607} |
| RD_495061073823_000 | computation | Reference Data From Materials Project: {formula:CePS4,spaceGroup:I4_1/acd,id:mp-561261} |
| RD_495066580645_000 | computation | Reference Data From Materials Project: {formula:KSO3,spaceGroup:P321,id:mp-541581} |
| RD_495067811019_000 | computation | Reference Data From Materials Project: {formula:NaH,spaceGroup:Fm-3m,id:mp-23870} |
| RD_495077781749_000 | computation | Reference Data From Materials Project: {formula:CsCoF3,spaceGroup:R-3m,id:mp-616694} |
| RD_495078684817_000 | computation | Reference Data From Materials Project: {formula:Hg4As2I3,spaceGroup:Pa3,id:mp-28590} |
| RD_495090874163_000 | computation | Reference Data From Materials Project: {formula:Sc2CuPt,spaceGroup:Fm-3m,id:mp-867117} |
| RD_495116653387_000 | computation | Reference Data From Materials Project: {formula:In3Ir,spaceGroup:Pbnm,id:mp-636498} |
| RD_495118512528_000 | computation | Reference Data From Materials Project: {formula:Na3VSiCO7,spaceGroup:P2_1/m,id:mp-771420} |
| RD_495120235034_000 | computation | Reference Data From Materials Project: {formula:Sc8Te3,spaceGroup:C2/m,id:mp-541594} |
| RD_495127555724_000 | computation | Reference Data From Materials Project: {formula:Li3CoPCO7,spaceGroup:P1,id:mp-767911} |
| RD_495141813371_000 | computation | Reference Data From Materials Project: {formula:Na9Cu2O7,spaceGroup:P2_13,id:mp-777853} |
| RD_495143383000_000 | computation | Reference Data From Materials Project: {formula:ZnTe,spaceGroup:F-43m,id:mp-2176} |
| RD_495145680860_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(CuO3)2,spaceGroup:C2/m,id:mp-770093} |
| RD_495160127452_000 | computation | Reference Data From Materials Project: {formula:Li2LaPb,spaceGroup:Fm-3m,id:mp-861893} |
| RD_495199099674_000 | computation | Reference Data From Materials Project: {formula:Ti(ClO4)4,spaceGroup:C2/c,id:mp-28481} |
| RD_495201666453_000 | computation | Reference Data From Materials Project: {formula:Ca2MnP2(H2O5)2,spaceGroup:P-1,id:mp-25556} |
| RD_495244739400_000 | computation | Reference Data From Materials Project: {formula:Mn5Nb(PO4)6,spaceGroup:R3,id:mp-772580} |
| RD_495250196366_000 | computation | Reference Data From Materials Project: {formula:TlGaTe2,spaceGroup:I4/mcm,id:mp-3785} |
| RD_495250895740_000 | computation | Reference Data From Materials Project: {formula:Li8Nb2O9,spaceGroup:P-1,id:mp-28030} |
| RD_495256331803_000 | computation | Reference Data From Materials Project: {formula:Yb22Fe7S40,spaceGroup:Cm,id:mp-675360} |
| RD_495262356936_000 | computation | Reference Data From Materials Project: {formula:Er2Ge2O7,spaceGroup:P4_12_12,id:mp-13643} |
| RD_495273947949_000 | computation | Reference Data From Materials Project: {formula:AlH2PbO2F3,spaceGroup:P-1,id:mp-643387} |
| RD_495279980618_000 | computation | Reference Data From Materials Project: {formula:CoAs,spaceGroup:P6_3/mmc,id:mp-15679} |
| RD_495280330792_000 | computation | Reference Data From Materials Project: {formula:TiH8N2F5,spaceGroup:Pnma,id:mp-24653} |
| RD_495284451511_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_495302975398_000 | computation | Reference Data From Materials Project: {formula:K(RuO2)4,spaceGroup:I4/m,id:mp-5628} |
| RD_495307237172_000 | computation | Reference Data From Materials Project: {formula:Ho2TeO2,spaceGroup:P-3m1,id:mp-768908} |
| RD_495325098247_000 | computation | Reference Data From Materials Project: {formula:Gd3Co29(Si2B5)2,spaceGroup:P4/nmm,id:mp-680293} |
| RD_495341196821_000 | computation | Reference Data From Materials Project: {formula:NpH2,spaceGroup:Fm-3m,id:mp-24285} |
| RD_495358646990_000 | computation | Reference Data From Materials Project: {formula:Li6Fe2B4SO16,spaceGroup:Fd3,id:mp-770526} |
| RD_495361457565_000 | computation | CdTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_495372861889_000 | computation | Reference Data From Materials Project: {formula:YbHgPb,spaceGroup:P6_3/mmc,id:mp-571493} |
| RD_495383591306_000 | computation | Reference Data From Materials Project: {formula:Ce2Ga10Pd,spaceGroup:I4/mmm,id:mp-12746} |
| RD_495402685468_000 | computation | Reference Data From Materials Project: {formula:U2Ti,spaceGroup:P6/mmm,id:mp-1709} |
| RD_495411577804_000 | computation | Reference Data From Materials Project: {formula:LiVP2O7,spaceGroup:P2_1/c,id:mp-540417} |
| RD_495413803285_000 | computation | Reference Data From Materials Project: {formula:TiIr3,spaceGroup:Pm-3m,id:mp-1089} |
| RD_495419115358_000 | computation | Reference Data From Materials Project: {formula:Zr3O,spaceGroup:P6_322,id:mp-1017} |
| RD_495439140817_000 | computation | PtTi in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_495443450588_000 | computation | Reference Data From Materials Project: {formula:Tb3Ni,spaceGroup:Pbnm,id:mp-623751} |
| RD_495443995194_000 | computation | Reference Data From Materials Project: {formula:Li3Ti(BO3)2,spaceGroup:P2_1/c,id:mp-770194} |
| RD_495466113771_000 | computation | Reference Data From Materials Project: {formula:H8CN2(ClO5)2,spaceGroup:Pcnb,id:mp-560730} |
| RD_495471811459_000 | computation | Reference Data From Materials Project: {formula:Y(CoGe)2,spaceGroup:I4/mmm,id:mp-4908} |