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_594331433876_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_594338825035_000 | computation | Reference Data From Materials Project: {formula:LiFeOF2,spaceGroup:Pc,id:mp-780152} |
| RD_594395169470_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6O12,spaceGroup:P-1,id:mp-769666} |
| RD_594409833010_000 | computation | Reference Data From Materials Project: {formula:Ge11N11O5,spaceGroup:Cm,id:mp-756104} |
| RD_594424435046_000 | computation | Reference Data From Materials Project: {formula:Ba(FeBr4)2,spaceGroup:Pcab,id:mp-568396} |
| RD_594425426969_000 | computation | Reference Data From Materials Project: {formula:K2CoPb(NO2)6,spaceGroup:Fm3,id:mp-24847} |
| RD_594434044261_000 | computation | Reference Data From Materials Project: {formula:V6O7F5,spaceGroup:C2mm,id:mp-779963} |
| RD_594447748387_000 | computation | Reference Data From Materials Project: {formula:CuAs,spaceGroup:P6_3/mmc,id:mp-12070} |
| RD_594456586165_000 | computation | Reference Data From Materials Project: {formula:CS2,spaceGroup:Cmce,id:mp-2232} |
| RD_594470129659_000 | computation | Reference Data From Materials Project: {formula:CaPuRh2,spaceGroup:Fm-3m,id:mp-864998} |
| RD_594475736865_000 | computation | Reference Data From Materials Project: {formula:Hg2C(NCl)2,spaceGroup:P2_1/c,id:mp-568433} |
| RD_594478929675_000 | computation | Reference Data From Materials Project: {formula:NaBeH3,spaceGroup:Pm-3m,id:mp-23729} |
| RD_594504667374_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_594534571188_000 | computation | Reference Data From Materials Project: {formula:MnBe2,spaceGroup:P6_3/mmc,id:mp-11270} |
| RD_594580405428_000 | computation | Reference Data From Materials Project: {formula:P2Pb3O8,spaceGroup:R-3m,id:mp-22750} |
| RD_594580581192_000 | computation | Reference Data From Materials Project: {formula:LiBiP2O7,spaceGroup:P2_1,id:mp-760629} |
| RD_594581269750_000 | computation | Reference Data From Materials Project: {formula:Ba2NdRuO6,spaceGroup:Fm-3m,id:mp-545735} |
| RD_594586606994_000 | computation | Reference Data From Materials Project: {formula:Ba7SiB3NO13,spaceGroup:P6_3,id:mp-695708} |
| RD_594618564596_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(PO3)4,spaceGroup:Cc,id:mp-868336} |
| RD_594663091540_000 | computation | Reference Data From Materials Project: {formula:CrWO4,spaceGroup:Cmmm,id:mp-18785} |
| RD_594707320326_000 | computation | Reference Data From Materials Project: {formula:NdMg2,spaceGroup:Fd-3m,id:mp-2389} |
| RD_594726078826_000 | computation | Reference Data From Materials Project: {formula:Os6C17SO17,spaceGroup:Pn2_1a,id:mp-667389} |
| RD_594739439461_000 | computation | Reference Data From Materials Project: {formula:KB3O5,spaceGroup:P2_1/c,id:mp-559636} |
| RD_594760395121_000 | computation | Reference Data From Materials Project: {formula:Rb3P11,spaceGroup:R-3m,id:mp-673817} |
| RD_594780162180_000 | computation | Reference Data From Materials Project: {formula:Ta9(FeS3)2,spaceGroup:P-62m,id:mp-3652} |
| RD_594804967657_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)3,spaceGroup:R3,id:mp-763497} |
| RD_594843334713_000 | computation | Reference Data From Materials Project: {formula:FeN,spaceGroup:F-43m,id:mp-6988} |
| RD_594846498747_000 | computation | Reference Data From Materials Project: {formula:Sr19In8N7,spaceGroup:Fm-3m,id:mp-641775} |
| RD_594890651160_000 | computation | Reference Data From Materials Project: {formula:VOF2,spaceGroup:P1,id:mp-781604} |
| RD_594903823905_000 | computation | Reference Data From Materials Project: {formula:In4SnSe4,spaceGroup:Pa3,id:mp-628768} |
| RD_594913885871_000 | computation | Reference Data From Materials Project: {formula:Li5Mn3V2O10,spaceGroup:P-1,id:mp-771627} |
| RD_594924895454_000 | computation | Reference Data From Materials Project: {formula:NaNiBO3,spaceGroup:C2/c,id:mp-775986} |
| RD_594937816143_000 | computation | Reference Data From Materials Project: {formula:Li4V5SnO12,spaceGroup:C2/m,id:mp-777449} |
| RD_594944591632_000 | computation | Reference Data From Materials Project: {formula:LiNd2Ga,spaceGroup:Fm-3m,id:mp-865578} |
| RD_594962523995_000 | computation | Reference Data From Materials Project: {formula:Ca3(PO4)2,spaceGroup:R3,id:mp-686015} |
| RD_594976487311_000 | computation | Reference Data From Materials Project: {formula:Li3Y3ZrO8,spaceGroup:C222,id:mp-755289} |
| RD_594992259309_000 | computation | MnSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_595004459193_000 | computation | Reference Data From Materials Project: {formula:TaZnCo2,spaceGroup:Fm-3m,id:mp-865805} |
| RD_595022035376_000 | computation | Reference Data From Materials Project: {formula:YRh5,spaceGroup:P6/mmm,id:mp-11565} |
| RD_595040240867_000 | computation | Reference Data From Materials Project: {formula:Ir,spaceGroup:Fm-3m,id:mp-101} |
| RD_595041276587_000 | computation | Reference Data From Materials Project: {formula:YTlCd,spaceGroup:F-43m,id:mp-962074} |
| RD_595049162728_000 | computation | Reference Data From Materials Project: {formula:Li2MnVP2(HO5)2,spaceGroup:P1,id:mp-849682} |
| RD_595082498029_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:Cc,id:mp-766731} |
| RD_595083512026_000 | computation | Reference Data From Materials Project: {formula:Tb4MgIr,spaceGroup:F-43m,id:mp-567351} |
| RD_595087063059_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:C2,id:mp-778890} |
| RD_595111363449_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pm-3m,id:mp-639478} |
| RD_595119795221_000 | computation | Reference Data From Materials Project: {formula:Ag8GeTe6,spaceGroup:P1,id:mp-676799} |
| RD_595136430776_000 | computation | Reference Data From Materials Project: {formula:Sr6GaN5,spaceGroup:P6_3/mcm,id:mp-18635} |
| RD_595157380830_000 | computation | Reference Data From Materials Project: {formula:Li(Mo4O5)2,spaceGroup:I4_1md,id:mp-505393} |
| RD_595178554515_000 | computation | Reference Data From Materials Project: {formula:RbHS,spaceGroup:C2,id:mp-676290} |
| RD_595182239357_000 | computation | Reference Data From Materials Project: {formula:LiFeCSO7,spaceGroup:P2_1,id:mp-770901} |
| RD_595206297797_000 | computation | Reference Data From Materials Project: {formula:K2Sn2O3,spaceGroup:I2_13,id:mp-8624} |
| RD_595211368915_000 | computation | Reference Data From Materials Project: {formula:LiTmO2,spaceGroup:I4_1/amd,id:mp-754237} |
| RD_595225283508_000 | computation | Reference Data From Materials Project: {formula:SmTiO3,spaceGroup:Pbnm,id:mp-22416} |
| RD_595245099857_000 | computation | Reference Data From Materials Project: {formula:Na3W3Cl13,spaceGroup:P2_1/c,id:mp-583762} |
| RD_595264035172_000 | computation | Reference Data From Materials Project: {formula:Sr2CoMoO6,spaceGroup:Fm-3m,id:mp-510546} |
| RD_595270688199_000 | computation | Reference Data From Materials Project: {formula:Be2Nb,spaceGroup:Fd-3m,id:mp-2028} |
| RD_595271279821_000 | computation | Reference Data From Materials Project: {formula:MgBIr,spaceGroup:P6_222,id:mp-569048} |
| RD_595288503260_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_295138958978_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_295138958978_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_595290324188_000 | computation | Reference Data From Materials Project: {formula:NbS2,spaceGroup:P6_3/mmc,id:mp-774873} |
| RD_595292703068_000 | computation | Reference Data From Materials Project: {formula:CuGeRh2,spaceGroup:Fm-3m,id:mp-867917} |
| RD_595301379326_000 | computation | Reference Data From Materials Project: {formula:Ca12Al14O33,spaceGroup:I-4,id:mp-530149} |
| RD_595307494057_000 | computation | Reference Data From Materials Project: {formula:BaYCo4O7,spaceGroup:P6_3mc,id:mp-19151} |
| RD_595391405982_000 | computation | Reference Data From Materials Project: {formula:Mn3SbO8,spaceGroup:R-3m,id:mp-776354} |
| RD_595403659710_000 | computation | AlU 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_595410222409_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-853242} |
| RD_595440390130_000 | computation | Reference Data From Materials Project: {formula:Mo2(PO4)3,spaceGroup:P1,id:mp-32055} |
| RD_595441034358_000 | computation | Reference Data From Materials Project: {formula:HBr,spaceGroup:P2_12_12_1,id:mp-32684} |
| RD_595447397842_000 | computation | Reference Data From Materials Project: {formula:CaLaTiCrO6,spaceGroup:Pc,id:mp-39159} |
| RD_595471857924_000 | computation | Reference Data From Materials Project: {formula:As2Pb4S6ICl,spaceGroup:Pm2_1n,id:mp-561299} |
| RD_595479429904_000 | computation | Reference Data From Materials Project: {formula:Gd(MnGe)2,spaceGroup:I4/mmm,id:mp-20837} |
| RD_595482103491_000 | computation | Reference Data From Materials Project: {formula:KTiBr3,spaceGroup:P6_3,id:mp-567718} |
| RD_595505387672_000 | computation | Reference Data From Materials Project: {formula:Nb3Au,spaceGroup:Pm-3n,id:mp-2752} |
| RD_595512066014_000 | computation | Reference Data From Materials Project: {formula:SrIn2,spaceGroup:P6_3/mmc,id:mp-20074} |
| RD_595513610175_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3(SiO4)2,spaceGroup:P1,id:mp-762716} |
| RD_595521215150_000 | computation | Reference Data From Materials Project: {formula:LiSnPO4,spaceGroup:P31c,id:mp-26725} |
| RD_595530442807_000 | computation | Reference Data From Materials Project: {formula:Li3CrO4,spaceGroup:C2/c,id:mp-771413} |
| RD_595531551338_000 | computation | Reference Data From Materials Project: {formula:K2S,spaceGroup:Fm-3m,id:mp-1022} |
| RD_595536347758_000 | computation | Reference Data From Materials Project: {formula:LiInPd2,spaceGroup:Fm-3m,id:mp-867926} |
| RD_595556215194_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_990218816785_000 and ClusterEnergyAndForces_6atom_Si__TE_990218816785_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_595584981320_000 | computation | Reference Data From Materials Project: {formula:SmB2Rh3,spaceGroup:P6/mmm,id:mp-2947} |
| RD_595597545301_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P31c,id:mp-762008} |
| RD_595621203312_000 | computation | Reference Data From Materials Project: {formula:Ce(SiAu2)2,spaceGroup:Cmmm,id:mp-569496} |
| RD_595625004307_000 | computation | Reference Data From Materials Project: {formula:TiNbTc2,spaceGroup:Fm-3m,id:mp-865655} |
| RD_595642921822_000 | computation | Reference Data From Materials Project: {formula:Na5V12O32,spaceGroup:Cm,id:mp-765664} |
| RD_595642939998_000 | computation | Reference Data From Materials Project: {formula:InPO4,spaceGroup:Pcmn,id:mp-22569} |
| RD_595643550111_000 | computation | Reference Data From Materials Project: {formula:K4Pt2I9,spaceGroup:Cm2m,id:mp-685901} |
| RD_595675539763_000 | computation | Reference Data From Materials Project: {formula:Co3TeO8,spaceGroup:R-3m,id:mp-765848} |
| RD_595680652525_000 | computation | Reference Data From Materials Project: {formula:NbZn2,spaceGroup:P6_3/mmc,id:mp-30798} |
| RD_595696068799_000 | computation | Reference Data From Materials Project: {formula:Bi2Te2W3O16,spaceGroup:C2/c,id:mp-624387} |
| RD_595698602221_000 | computation | Reference Data From Materials Project: {formula:Ba(SbS2)2,spaceGroup:P2_1/c,id:mp-28129} |
| RD_595741447222_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_595747160506_000 | computation | Reference Data From Materials Project: {formula:Nd3(CuGe)4,spaceGroup:Immm,id:mp-505292} |
| RD_595750427053_000 | computation | Reference Data From Materials Project: {formula:Tb2LiIr,spaceGroup:Fm-3m,id:mp-867285} |
| RD_595753955529_000 | computation | Reference Data From Materials Project: {formula:TbNbO4,spaceGroup:P4/nbm,id:mp-780033} |
| RD_595755339671_000 | computation | Reference Data From Materials Project: {formula:YPdPb,spaceGroup:P-62m,id:mp-600293} |
| RD_595755922553_000 | computation | Reference Data From Materials Project: {formula:Li3Si2BiO7,spaceGroup:P6_3,id:mp-757466} |
| RD_595789673891_000 | computation | Reference Data From Materials Project: {formula:Lu3Ni7B2,spaceGroup:P6_3/mmc,id:mp-865190} |
| RD_595800514278_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(P2O7)2,spaceGroup:P-1,id:mp-31933} |
| RD_595802514587_000 | computation | Reference Data From Materials Project: {formula:TeI4,spaceGroup:P2_1/c,id:mp-651155} |
| RD_595803812854_000 | computation | Reference Data From Materials Project: {formula:La16Al13,spaceGroup:P-62m,id:mp-568683} |
| RD_595806557699_000 | computation | Reference Data From Materials Project: {formula:LiMn2OF3,spaceGroup:P-3m1,id:mp-764788} |
| RD_595819485417_000 | computation | Reference Data From Materials Project: {formula:Li2VP2O7,spaceGroup:C2/c,id:mp-761320} |
| RD_595820285003_000 | computation | Reference Data From Materials Project: {formula:MgS,spaceGroup:Fm-3m,id:mp-1315} |
| RD_595850964812_000 | computation | Reference Data From Materials Project: {formula:LiMn3Al2(HO2)6,spaceGroup:P-1,id:mp-762526} |
| RD_595873508799_000 | computation | MgO in AFLOW crystal prototype AB_hP24_192_l_l. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_595877896011_000 | computation | Reference Data From Materials Project: {formula:Li21(FeO4)4,spaceGroup:C2,id:mp-769519} |
| RD_595882000565_000 | computation | Reference Data From Materials Project: {formula:Fe4O5F3,spaceGroup:Cm,id:mp-764818} |
| RD_595882953384_000 | computation | Reference Data From Materials Project: {formula:Er2C(NO)2,spaceGroup:P-3m1,id:mp-6574} |
| RD_595888174969_000 | computation | Reference Data From Materials Project: {formula:Zr5Te6,spaceGroup:P-3m1,id:mp-29957} |
| RD_595905570705_000 | computation | Reference Data From Materials Project: {formula:RbMgH3,spaceGroup:P6_3/mmc,id:mp-23738} |
| RD_595911259155_000 | computation | Reference Data From Materials Project: {formula:Y2IrPd,spaceGroup:Fm-3m,id:mp-865600} |
| RD_595917365599_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(PO3)5,spaceGroup:Pc,id:mp-762558} |
| RD_595937780386_000 | computation | Reference Data From Materials Project: {formula:CeGaNi,spaceGroup:Pmcn,id:mp-600663} |
| RD_595958157651_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_595974804411_000 | computation | Reference Data From Materials Project: {formula:Li3CrPCO7,spaceGroup:P2_1,id:mp-767343} |
| RD_595992989904_000 | computation | Reference Data From Materials Project: {formula:K3Fe3P4H2O17,spaceGroup:Pnna,id:mp-745015} |
| RD_595994850307_000 | computation | Reference Data From Materials Project: {formula:CsTmO2,spaceGroup:P6_3/mmc,id:mp-753799} |
| RD_596001483533_000 | computation | Reference Data From Materials Project: {formula:LaInAu2,spaceGroup:Fm-3m,id:mp-868003} |
| RD_596005715870_000 | computation | Reference Data From Materials Project: {formula:Sr10P6SO24,spaceGroup:P-3,id:mp-17447} |
| RD_596014475570_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_596021282318_000 | computation | Reference Data From Materials Project: {formula:BeAl6O10,spaceGroup:P2_1/c,id:mp-560974} |
| RD_596036783117_000 | computation | Reference Data From Materials Project: {formula:PuSb,spaceGroup:Fm-3m,id:mp-2566} |
| RD_596053173661_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3VO8,spaceGroup:C2/m,id:mp-762484} |
| RD_596062081976_000 | computation | Reference Data From Materials Project: {formula:KLi3Ca7Ti2Si12(O18F)2,spaceGroup:C2/c,id:mp-641919} |
| RD_596066975773_000 | computation | Reference Data From Materials Project: {formula:Li2SbPt,spaceGroup:F-43m,id:mp-3158} |
| RD_596083505340_000 | computation | Reference Data From Materials Project: {formula:BaNa(B3O5)3,spaceGroup:R3c,id:mp-17864} |
| RD_596084931287_000 | computation | N in AFLOW crystal prototype A_cI8_199_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_596088352371_000 | computation | Reference Data From Materials Project: {formula:Zr2InNi2,spaceGroup:P4/mbm,id:mp-19906} |
| RD_596088916777_000 | computation | Reference Data From Materials Project: {formula:Tb3Si2Cl5O6,spaceGroup:C2/m,id:mp-555097} |
| RD_596092557310_000 | computation | Reference Data From Materials Project: {formula:La3S4,spaceGroup:I-43d,id:mp-567} |
| RD_596094452620_000 | computation | Reference Data From Materials Project: {formula:Li3V(FeO2)4,spaceGroup:C2/m,id:mp-771108} |
| RD_596103762056_000 | computation | Reference Data From Materials Project: {formula:Ta2PbO6,spaceGroup:Pnma,id:mp-771957} |
| RD_596135739730_000 | computation | Reference Data From Materials Project: {formula:Rb2MoAs2O9,spaceGroup:P-1,id:mp-565698} |
| RD_596182862741_000 | computation | Reference Data From Materials Project: {formula:Rb3(FeS2)2,spaceGroup:Pnma,id:mp-541448} |
| RD_596183378187_000 | computation | Reference Data From Materials Project: {formula:Cu3SbS4,spaceGroup:Fm-3m,id:mp-649627} |
| RD_596187763704_000 | computation | Reference Data From Materials Project: {formula:Li8CoO5F,spaceGroup:P1,id:mp-853169} |
| RD_596207701729_000 | computation | Reference Data From Materials Project: {formula:Li3Bi(BO3)2,spaceGroup:P2_1/c,id:mp-768809} |
| RD_596208750689_000 | computation | Reference Data From Materials Project: {formula:Li2FeCoO4,spaceGroup:P2/m,id:mp-765803} |
| RD_596221411436_000 | computation | Reference Data From Materials Project: {formula:In10Sb9Te,spaceGroup:P-1,id:mp-37501} |
| RD_596226466325_000 | computation | Reference Data From Materials Project: {formula:SrSc2O4,spaceGroup:Fd-3m,id:mp-754114} |
| RD_596240768681_000 | computation | Reference Data From Materials Project: {formula:InCuPd2,spaceGroup:Fm-3m,id:mp-867308} |
| RD_596247885984_000 | computation | Reference Data From Materials Project: {formula:RbVBP2HO9,spaceGroup:P2_1/c,id:mp-767613} |
| RD_596250705288_000 | computation | Reference Data From Materials Project: {formula:LaAl2,spaceGroup:Fd-3m,id:mp-2694} |
| RD_596288463713_000 | computation | Reference Data From Materials Project: {formula:Li6MnV3(PO4)6,spaceGroup:P1,id:mp-764485} |
| RD_596289973122_000 | computation | Reference Data From Materials Project: {formula:ErBO3,spaceGroup:C2cm,id:mp-760405} |
| RD_596297249560_000 | computation | Reference Data From Materials Project: {formula:Li3V(BO3)2,spaceGroup:P2_1/c,id:mp-770343} |
| RD_596305383939_000 | computation | Reference Data From Materials Project: {formula:La2ZnRu,spaceGroup:Fm-3m,id:mp-867847} |
| RD_596305669787_000 | computation | Reference Data From Materials Project: {formula:Al3Mo,spaceGroup:C2/m,id:mp-571247} |
| RD_596316323804_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4/nnc,id:mp-556564} |
| RD_596326877115_000 | computation | Reference Data From Materials Project: {formula:Ni2(SO4)3,spaceGroup:Pbca,id:mp-779193} |
| RD_596329092354_000 | computation | Reference Data From Materials Project: {formula:Na5Fe2P2(CO7)2,spaceGroup:Pm,id:mp-793783} |
| RD_596330240955_000 | computation | Reference Data From Materials Project: {formula:CaCd,spaceGroup:Pm-3m,id:mp-1073} |
| RD_596342175129_000 | computation | Reference Data From Materials Project: {formula:Ni(NO3)2,spaceGroup:Pa3,id:mp-540844} |
| RD_596348505770_000 | computation | Reference Data From Materials Project: {formula:LiGa3,spaceGroup:Pm-3m,id:mp-867205} |
| RD_596351244387_000 | computation | Reference Data From Materials Project: {formula:LiScMo3O8,spaceGroup:P3m1,id:mp-19433} |
| RD_596353463568_000 | computation | Reference Data From Materials Project: {formula:Sr3Pr10Al12Si18(N2O)18,spaceGroup:Cm,id:mp-534935} |
| RD_596355003047_000 | computation | Reference Data From Materials Project: {formula:RbNa2AuO2,spaceGroup:Pmnn,id:mp-555018} |
| RD_596408266355_000 | computation | Reference Data From Materials Project: {formula:LuB2,spaceGroup:P6/mmm,id:mp-11219} |
| RD_596423372086_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3CuO8,spaceGroup:P4_332,id:mp-777872} |
| RD_596430800175_000 | computation | Reference Data From Materials Project: {formula:ScIr2,spaceGroup:Fd-3m,id:mp-2263} |
| RD_596432542696_000 | computation | Reference Data From Materials Project: {formula:SrZr2Nb,spaceGroup:F-43m,id:mp-631361} |
| RD_596434827782_000 | computation | Reference Data From Materials Project: {formula:Fe2MoP12,spaceGroup:Pbna,id:mp-28104} |
| RD_596438790240_000 | computation | Reference Data From Materials Project: {formula:Re2RuBr,spaceGroup:Fm-3m,id:mp-631592} |
| RD_596449606397_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_318143445214_000 and ClusterEnergyAndForces_3atom_Si__TE_318143445214_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_596466286987_000 | computation | Reference Data From Materials Project: {formula:Pr3Si2S8I,spaceGroup:C2/c,id:mp-558259} |
| RD_596468536036_000 | computation | Reference Data From Materials Project: {formula:Tm2WO6,spaceGroup:P2/c,id:mp-778814} |
| RD_596490237040_000 | computation | Reference Data From Materials Project: {formula:Cr7(PO4)6,spaceGroup:P-1,id:mp-505154} |
| RD_596533371765_000 | computation | Reference Data From Materials Project: {formula:NbNO,spaceGroup:P2_1/c,id:mp-7596} |
| RD_596536623718_000 | computation | Reference Data From Materials Project: {formula:Li2SiCuO4,spaceGroup:Pmnb,id:mp-758311} |
| RD_596548609619_000 | computation | Reference Data From Materials Project: {formula:Bi12AsO20,spaceGroup:I23,id:mp-757916} |
| RD_596552406110_000 | computation | Reference Data From Materials Project: {formula:Nb3Sb(PO4)6,spaceGroup:R3,id:mp-774586} |
| RD_596560041472_000 | computation | Reference Data From Materials Project: {formula:Gd2PbS4,spaceGroup:I-42d,id:mp-676498} |
| RD_596569415910_000 | computation | Reference Data From Materials Project: {formula:ScTlO2,spaceGroup:P6_3/mmc,id:mp-754384} |
| RD_596589040109_000 | computation | Reference Data From Materials Project: {formula:VFeSe,spaceGroup:F-43m,id:mp-961658} |
| RD_596597092382_000 | computation | Reference Data From Materials Project: {formula:KLa5(CCl5)2,spaceGroup:P2_1/c,id:mp-571240} |
| RD_596608785635_000 | computation | Reference Data From Materials Project: {formula:PH6NO4,spaceGroup:P2_12_12_1,id:mp-23934} |
| RD_596613349648_000 | computation | Reference Data From Materials Project: {formula:La3C2Br3,spaceGroup:C222_1,id:mp-29994} |
| RD_596616660840_000 | computation | Reference Data From Materials Project: {formula:Co(IO3)2,spaceGroup:P3,id:mp-763547} |
| RD_596618563166_000 | computation | Reference Data From Materials Project: {formula:Cs2Te3,spaceGroup:Ccm2_1,id:mp-505634} |
| RD_596648903043_000 | computation | Reference Data From Materials Project: {formula:Ce2USe4,spaceGroup:I-42d,id:mp-676083} |
| RD_596690041238_000 | computation | Reference Data From Materials Project: {formula:NaSi2Pd3,spaceGroup:I2mm,id:mp-4276} |
| RD_596704370522_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3FeO8,spaceGroup:R-3m,id:mp-773283} |
| RD_596717755819_000 | computation | Reference Data From Materials Project: {formula:ZrMo3,spaceGroup:Pm-3n,id:mp-30790} |
| RD_596721474681_000 | computation | Reference Data From Materials Project: {formula:Ti7(Fe3O8)3,spaceGroup:P1,id:mp-761488} |
| RD_596734941499_000 | computation | Reference Data From Materials Project: {formula:Rb2TeI6,spaceGroup:P4/mnc,id:mp-28070} |
| RD_596742661182_000 | computation | Reference Data From Materials Project: {formula:MnH10SeO9,spaceGroup:P-1,id:mp-542221} |
| RD_596760149984_000 | computation | Reference Data From Materials Project: {formula:Ba2TaBiO6,spaceGroup:Fm-3m,id:mp-552200} |
| RD_596767047001_000 | computation | Reference Data From Materials Project: {formula:NiP3,spaceGroup:Im3,id:mp-2301} |
| RD_596768265857_000 | computation | Reference Data From Materials Project: {formula:CrO3,spaceGroup:P2_1/c,id:mp-778716} |
| RD_596772524599_000 | computation | Reference Data From Materials Project: {formula:Li5Cu(PO4)2,spaceGroup:Pm,id:mp-755821} |
| RD_596792548449_000 | computation | Reference Data From Materials Project: {formula:Re3(TeBr)7,spaceGroup:R-3,id:mp-623087} |
| RD_596803083874_000 | computation | Reference Data From Materials Project: {formula:NaNbCl6,spaceGroup:P2_1/c,id:mp-28178} |
| RD_596826850611_000 | computation | Reference Data From Materials Project: {formula:BaGeO3,spaceGroup:P1,id:mp-676865} |
| RD_596835694652_000 | computation | Reference Data From Materials Project: {formula:NaPt3O4,spaceGroup:Pm-3n,id:mp-20285} |
| RD_596860701725_000 | computation | Reference Data From Materials Project: {formula:Mn3Sb(PO4)4,spaceGroup:Pm,id:mp-772129} |
| RD_596874852099_000 | computation | Reference Data From Materials Project: {formula:Sb2BrF15,spaceGroup:P2_1/c,id:mp-556436} |
| RD_596883044403_000 | computation | Reference Data From Materials Project: {formula:ZrOs2,spaceGroup:P6_3/mmc,id:mp-570684} |
| RD_596900395875_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_596905417116_000 | computation | Reference Data From Materials Project: {formula:Li3Ni4SbO8,spaceGroup:C2/m,id:mp-774126} |
| RD_596912164774_000 | computation | Reference Data From Materials Project: {formula:HfZn2,spaceGroup:Fd-3m,id:mp-514} |
| RD_596915745945_000 | computation | He in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_596943639496_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_188499077310_000 and ClusterEnergyAndForces_6atom_Si__TE_188499077310_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_596951647829_000 | computation | Reference Data From Materials Project: {formula:Tl4V5CdClO15,spaceGroup:P4,id:mp-565410} |
| RD_596969207840_000 | computation | Reference Data From Materials Project: {formula:Na15Sn4,spaceGroup:I-43d,id:mp-30794} |
| RD_596973226098_000 | computation | Reference Data From Materials Project: {formula:NaNb3O8,spaceGroup:Pmmn,id:mp-623854} |
| RD_596974500559_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Co3(WO8)2,spaceGroup:P1,id:mp-776860} |
| RD_596978821137_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_039268086216_000 and ClusterEnergyAndForces_3atom_Si__TE_039268086216_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_596984076108_000 | computation | Reference Data From Materials Project: {formula:YbNi5,spaceGroup:P6/mmm,id:mp-2645} |
| RD_597004031999_000 | computation | Rh 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_597011209115_000 | computation | Reference Data From Materials Project: {formula:LiVOF3,spaceGroup:P1,id:mp-850913} |
| RD_597011781570_000 | computation | Reference Data From Materials Project: {formula:Zr25Sc6O59,spaceGroup:P1,id:mp-686417} |
| RD_597012591460_000 | computation | Reference Data From Materials Project: {formula:KCaCrH10C6O17,spaceGroup:P2_1/c,id:mp-735489} |
| RD_597021331498_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(PO3)4,spaceGroup:P2_1/c,id:mp-780911} |
| RD_597024166678_000 | computation | Reference Data From Materials Project: {formula:CeAlNi,spaceGroup:P-62m,id:mp-11351} |
| RD_597065197822_000 | computation | Reference Data From Materials Project: {formula:MgAl2Cu,spaceGroup:Cmcm,id:mp-3034} |
| RD_597074926905_000 | computation | Reference Data From Materials Project: {formula:RbVO3,spaceGroup:Pcmb,id:mp-19031} |
| RD_597125766332_000 | computation | Reference Data From Materials Project: {formula:Tb4Ga12Pd,spaceGroup:Im-3m,id:mp-571331} |
| RD_597131913198_000 | computation | Reference Data From Materials Project: {formula:ThTl3,spaceGroup:Pm-3m,id:mp-2061} |
| RD_597148118984_000 | computation | Reference Data From Materials Project: {formula:SrFeMoO5,spaceGroup:P1,id:mp-690817} |
| RD_597155016232_000 | computation | Reference Data From Materials Project: {formula:Er5Ga3,spaceGroup:P6_3/mcm,id:mp-11368} |
| RD_597159939298_000 | computation | Reference Data From Materials Project: {formula:BaSiO3,spaceGroup:R-3m,id:mp-12958} |
| RD_597179707520_000 | computation | Reference Data From Materials Project: {formula:Cr,spaceGroup:Pm-3n,id:mp-17} |
| RD_597187097388_000 | computation | Reference Data From Materials Project: {formula:Li4FeO3F,spaceGroup:P-1,id:mp-777324} |
| RD_597188069945_000 | computation | Reference Data From Materials Project: {formula:Ba2TlCuHgO5,spaceGroup:I4mm,id:mp-619126} |
| RD_597192362820_000 | computation | Reference Data From Materials Project: {formula:V3SnO8,spaceGroup:Cm,id:mp-778681} |
| RD_597202849014_000 | computation | HgS in AFLOW crystal prototype AB_hP6_154_a_b (Cinnabar). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_597234685121_000 | computation | Reference Data From Materials Project: {formula:K2Sb4O11,spaceGroup:C2/m,id:mp-27140} |
| RD_597244297897_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_771017510336_000 and ClusterEnergyAndForces_3atom_Si__TE_771017510336_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_597258488674_000 | computation | Reference Data From Materials Project: {formula:TiMn5O12,spaceGroup:C2/m,id:mp-773280} |
| RD_597262314460_000 | computation | Reference Data From Materials Project: {formula:Sb,spaceGroup:Im-3m,id:mp-7761} |
| RD_597269903907_000 | computation | OZn 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_597302449075_000 | computation | Reference Data From Materials Project: {formula:Li14Cr2N8O,spaceGroup:P-3,id:mp-542789} |
| RD_597313793408_000 | computation | FeTi 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_597337713960_000 | computation | Reference Data From Materials Project: {formula:Ho3AlC,spaceGroup:Pm-3m,id:mp-29677} |
| RD_597343193894_000 | computation | Reference Data From Materials Project: {formula:Ba3NaN,spaceGroup:P6_3/mmc,id:mp-8868} |
| RD_597352989548_000 | computation | Reference Data From Materials Project: {formula:LuTlRh2,spaceGroup:Fm-3m,id:mp-865438} |
| RD_597355890463_000 | computation | Reference Data From Materials Project: {formula:Te40Rh31,spaceGroup:P1,id:mp-684876} |
| RD_597358986841_000 | computation | Reference Data From Materials Project: {formula:Li6FeO4,spaceGroup:P4_2/nmc,id:mp-771923} |
| RD_597363733697_000 | computation | LaO in AFLOW crystal prototype A2B3_hP5_164_d_ad (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_597382216018_000 | computation | Reference Data From Materials Project: {formula:PuSi3,spaceGroup:P6_3/mmc,id:mp-867907} |
| RD_597382596531_000 | computation | Reference Data From Materials Project: {formula:Li5GeP3,spaceGroup:Cc,id:mp-674531} |
| RD_597394409305_000 | computation | Reference Data From Materials Project: {formula:Er2SiSO4,spaceGroup:Ccme,id:mp-555990} |
| RD_597402144431_000 | computation | Reference Data From Materials Project: {formula:Zr2Si4Ru3,spaceGroup:C2/c,id:mp-510274} |
| RD_597441789506_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_488400057650_000 and ClusterEnergyAndForces_3atom_Si__TE_488400057650_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_597478160529_000 | computation | Reference Data From Materials Project: {formula:MnNi3,spaceGroup:Pm-3m,id:mp-11501} |
| RD_597499814198_000 | computation | Reference Data From Materials Project: {formula:Ho2CdIn,spaceGroup:Fm-3m,id:mp-863651} |
| RD_597500570313_000 | computation | Reference Data From Materials Project: {formula:TiHg6As4Br7,spaceGroup:Pa3,id:mp-569456} |
| RD_597527129333_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_597560983117_000 | computation | Reference Data From Materials Project: {formula:ReC2(IO)2,spaceGroup:R-3,id:mp-572674} |
| RD_597569637233_000 | computation | Reference Data From Materials Project: {formula:Fe4Ni3(PO4)6,spaceGroup:P-1,id:mp-24987} |
| RD_597583464525_000 | computation | Reference Data From Materials Project: {formula:ZrCdCu2,spaceGroup:Fm-3m,id:mp-11293} |
| RD_597593000480_000 | computation | Reference Data From Materials Project: {formula:H2SO4,spaceGroup:C2/c,id:mp-690733} |
| RD_597597741738_000 | computation | Reference Data From Materials Project: {formula:TaTc,spaceGroup:Pm-3m,id:mp-11572} |
| RD_597653090341_000 | computation | Reference Data From Materials Project: {formula:YbCuSb,spaceGroup:P6_3/mmc,id:mp-9439} |
| RD_597666861092_000 | computation | Reference Data From Materials Project: {formula:Li4V(CO3)4,spaceGroup:P1,id:mp-762975} |
| RD_597669424290_000 | computation | Reference Data From Materials Project: {formula:BaNaHg2,spaceGroup:Fm-3m,id:mp-867147} |
| RD_597674225543_000 | computation | Reference Data From Materials Project: {formula:AsPd5,spaceGroup:C2/m,id:mp-2512} |
| RD_597687961488_000 | computation | FeSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (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_597697688672_000 | computation | Reference Data From Materials Project: {formula:Fe3(OF2)2,spaceGroup:Pm,id:mp-773751} |
| RD_597705966730_000 | computation | Reference Data From Materials Project: {formula:SmPO4,spaceGroup:P2_1/c,id:mp-3831} |
| RD_597738909788_000 | computation | Reference Data From Materials Project: {formula:GaAg,spaceGroup:Pm-3m,id:mp-11478} |
| RD_597745448887_000 | computation | Reference Data From Materials Project: {formula:Yb2BaNiO5,spaceGroup:Immm,id:mp-18752} |
| RD_597779907216_000 | computation | Reference Data From Materials Project: {formula:As3Pb5ClO12,spaceGroup:P6_3/m,id:mp-645291} |
| RD_597781416163_000 | computation | Reference Data From Materials Project: {formula:Li2CoCu(PO4)2,spaceGroup:P2_1/m,id:mp-769707} |
| RD_597781865468_000 | computation | Reference Data From Materials Project: {formula:MgSiO3,spaceGroup:I4_1/a,id:mp-772412} |
| RD_597785129811_000 | computation | Reference Data From Materials Project: {formula:K2CoCl4,spaceGroup:P2_1/c,id:mp-571314} |
| RD_597785215507_000 | computation | Reference Data From Materials Project: {formula:MgGaAg2,spaceGroup:Fm-3m,id:mp-865183} |
| RD_597789732210_000 | computation | Reference Data From Materials Project: {formula:LiCaCrF6,spaceGroup:P-31c,id:mp-565468} |
| RD_597790505018_000 | computation | Reference Data From Materials Project: {formula:Ti3Mn2Sn(PO4)6,spaceGroup:R3,id:mp-776007} |
| RD_597813096907_000 | computation | Reference Data From Materials Project: {formula:KYP2O7,spaceGroup:Ccmm,id:mp-561141} |
| RD_597821438622_000 | computation | Reference Data From Materials Project: {formula:HoMoO4F,spaceGroup:P2_1/c,id:mp-566496} |
| RD_597822805454_000 | computation | OP in AFLOW crystal prototype A3B2_mP20_11_2e2f_2ef. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_597827378464_000 | computation | Reference Data From Materials Project: {formula:CsC8,spaceGroup:P6/mmm,id:mp-28861} |
| RD_597839972583_000 | computation | Reference Data From Materials Project: {formula:PH10SN3O2,spaceGroup:P-1,id:mp-707041} |
| RD_597852251071_000 | computation | Reference Data From Materials Project: {formula:RbTe,spaceGroup:Pmcb,id:mp-8360} |
| RD_597861154105_000 | computation | Reference Data From Materials Project: {formula:CeBiS2O,spaceGroup:P4/nmm,id:mp-610469} |
| RD_597865840458_000 | computation | Reference Data From Materials Project: {formula:Ho6Fe16O,spaceGroup:Im-3m,id:mp-504496} |
| RD_597867470210_000 | computation | Reference Data From Materials Project: {formula:Fe3(OF2)2,spaceGroup:C2/m,id:mp-780097} |
| RD_597872352996_000 | computation | Reference Data From Materials Project: {formula:K2Li3CoO4,spaceGroup:P2_1/c,id:mp-761715} |
| RD_597878545431_000 | computation | Reference Data From Materials Project: {formula:Pr(WO3)5,spaceGroup:Pmmm,id:mp-628549} |
| RD_597897351690_000 | computation | Reference Data From Materials Project: {formula:Na2In2P4H6O17,spaceGroup:P-1,id:mp-762594} |
| RD_597901077035_000 | computation | Reference Data From Materials Project: {formula:ZnO2,spaceGroup:Pa3,id:mp-8484} |
| RD_597907741958_000 | computation | OTi in AFLOW crystal prototype A2B_tI12_141_e_a (Anatase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_597915186103_000 | computation | Reference Data From Materials Project: {formula:NbCu3S4,spaceGroup:P-43m,id:mp-5621} |
| RD_597916698074_000 | computation | Reference Data From Materials Project: {formula:YbGdHg2,spaceGroup:Fm-3m,id:mp-866038} |
| RD_597921803957_000 | computation | Reference Data From Materials Project: {formula:LiPr2OsO6,spaceGroup:P2_1/c,id:mp-12449} |
| RD_597944705955_000 | computation | Reference Data From Materials Project: {formula:Sr2MgReO6,spaceGroup:Fm-3m,id:mp-11734} |
| RD_597946038190_000 | computation | Reference Data From Materials Project: {formula:Si(HgO2)2,spaceGroup:Fddd,id:mp-779704} |
| RD_597961126026_000 | computation | Reference Data From Materials Project: {formula:GeAs,spaceGroup:I4mm,id:mp-7591} |
| RD_597971231443_000 | computation | Reference Data From Materials Project: {formula:Ti3V2Cu(PO4)6,spaceGroup:R3,id:mp-766633} |
| RD_597975203885_000 | computation | Reference Data From Materials Project: {formula:Na3MgC2BrO6,spaceGroup:Fd-3m,id:mp-646116} |
| RD_597983753031_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Cmcm,id:mp-32324} |
| RD_597991679846_000 | computation | Reference Data From Materials Project: {formula:CsNbF6,spaceGroup:R-3,id:mp-11980} |
| RD_598013331239_000 | computation | Reference Data From Materials Project: {formula:Na2TlBi,spaceGroup:Fm-3m,id:mp-864898} |
| RD_598023419868_000 | computation | Reference Data From Materials Project: {formula:Mn2Os(CN)6,spaceGroup:P-31m,id:mp-570761} |
| RD_598026045045_000 | computation | Reference Data From Materials Project: {formula:SrLu2O4,spaceGroup:Pnam,id:mp-772820} |
| RD_598029931911_000 | computation | Reference Data From Materials Project: {formula:MoSCl7O,spaceGroup:P2_1/c,id:mp-699535} |
| RD_598034860233_000 | computation | Reference Data From Materials Project: {formula:MgH24C6N12(ClO6)2,spaceGroup:P2_1/c,id:mp-707907} |
| RD_598035937204_000 | computation | Reference Data From Materials Project: {formula:Li2Nb2Fe3O10,spaceGroup:P1,id:mp-767930} |
| RD_598037836721_000 | computation | SZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_598038472755_000 | computation | Reference Data From Materials Project: {formula:B4CCl6O,spaceGroup:R3m,id:mp-545479} |
| RD_598044242343_000 | computation | Reference Data From Materials Project: {formula:Ho2C(NO)2,spaceGroup:P-3m1,id:mp-20374} |
| RD_598050005259_000 | computation | Reference Data From Materials Project: {formula:Y3TlC,spaceGroup:Pm-3m,id:mp-9960} |
| RD_598062123076_000 | computation | Reference Data From Materials Project: {formula:KP4N7,spaceGroup:Pcmn,id:mp-505495} |
| RD_598066288423_000 | computation | Reference Data From Materials Project: {formula:Ba3CaIr2O9,spaceGroup:C2/c,id:mp-17448} |
| RD_598073388884_000 | computation | Reference Data From Materials Project: {formula:BaFeF4,spaceGroup:Ccm2_1,id:mp-554451} |
| RD_598105264139_000 | computation | Reference Data From Materials Project: {formula:LiFe2OF3,spaceGroup:P1,id:mp-764616} |
| RD_598108620532_000 | computation | Reference Data From Materials Project: {formula:CsCuCl3,spaceGroup:P6_3/mmc,id:mp-675287} |
| RD_598108863158_000 | computation | Reference Data From Materials Project: {formula:Na2S5,spaceGroup:Pbnm,id:mp-28127} |
| RD_598130537822_000 | computation | Reference Data From Materials Project: {formula:NbTe4,spaceGroup:P4/mcc,id:mp-20196} |
| RD_598133217621_000 | computation | Reference Data From Materials Project: {formula:Sr2MnClO3,spaceGroup:P4/nmm,id:mp-561903} |
| RD_598135900960_000 | computation | Reference Data From Materials Project: {formula:IN2O4F5,spaceGroup:P-1,id:mp-559119} |
| RD_598157422482_000 | computation | Reference Data From Materials Project: {formula:Ca4Al51Cr7,spaceGroup:P-3m1,id:mp-30174} |
| RD_598183256200_000 | computation | Reference Data From Materials Project: {formula:GaAs,spaceGroup:Pa3,id:mp-15619} |
| RD_598204694916_000 | computation | Reference Data From Materials Project: {formula:SmIn2Rh,spaceGroup:Cmcm,id:mp-20666} |
| RD_598221163987_000 | computation | Reference Data From Materials Project: {formula:LaPdO3,spaceGroup:Pbnm,id:mp-16415} |
| RD_598221946266_000 | computation | Reference Data From Materials Project: {formula:TiB2,spaceGroup:P6/mmm,id:mp-1145} |
| RD_598235844160_000 | computation | Reference Data From Materials Project: {formula:Li2VF5,spaceGroup:Pnam,id:mp-863868} |
| RD_598245141075_000 | computation | Reference Data From Materials Project: {formula:FeP2O7,spaceGroup:P2_1/c,id:mp-540409} |
| RD_598245763755_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-779975} |
| RD_598257817261_000 | computation | Reference Data From Materials Project: {formula:Tb3AlC,spaceGroup:Pm-3m,id:mp-570822} |
| RD_598266503859_000 | computation | Reference Data From Materials Project: {formula:Li2MnCu3O8,spaceGroup:P4_332,id:mp-765746} |
| RD_598277916076_000 | computation | Reference Data From Materials Project: {formula:KHg2S(ClO)3,spaceGroup:Ccm2_1,id:mp-559765} |
| RD_598281304912_000 | computation | Reference Data From Materials Project: {formula:Na2TiCr(PO4)3,spaceGroup:C2,id:mp-744924} |
| RD_598289308475_000 | computation | Reference Data From Materials Project: {formula:Mn15Si26,spaceGroup:I-42d,id:mp-752} |
| RD_598295513296_000 | computation | Reference Data From Materials Project: {formula:Fe3Si,spaceGroup:Fm-3m,id:mp-2199} |
| RD_598298180408_000 | computation | Reference Data From Materials Project: {formula:Na17(WO3)19,spaceGroup:P1,id:mp-706847} |
| RD_598300481659_000 | computation | Reference Data From Materials Project: {formula:Yb16S29,spaceGroup:P1,id:mp-685044} |
| RD_598306115015_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_598326522531_000 | computation | BN in AFLOW crystal prototype AB_mC16_8_4a_4a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_598338895571_000 | computation | Reference Data From Materials Project: {formula:Li2Co(Si2O5)2,spaceGroup:P-1,id:mp-770682} |
| RD_598349597235_000 | computation | Reference Data From Materials Project: {formula:NaZrCuSe3,spaceGroup:Pmcn,id:mp-505172} |
| RD_598356660141_000 | computation | Reference Data From Materials Project: {formula:MgTaN2,spaceGroup:I4_1/amd,id:mp-36800} |
| RD_598365402091_000 | computation | Reference Data From Materials Project: {formula:K3Np(H3O4)2,spaceGroup:P2_1/c,id:mp-557615} |
| RD_598376069684_000 | computation | Reference Data From Materials Project: {formula:LaSClO4,spaceGroup:P2_1/c,id:mp-559820} |
| RD_598377400960_000 | computation | Reference Data From Materials Project: {formula:Ba2SrI6,spaceGroup:P-31m,id:mp-754196} |
| RD_598382402927_000 | computation | Reference Data From Materials Project: {formula:Ho3TaO7,spaceGroup:C222_1,id:mp-31416} |
| RD_598385628533_000 | computation | Reference Data From Materials Project: {formula:SmZnAu2,spaceGroup:Fm-3m,id:mp-867860} |
| RD_598392194246_000 | computation | Reference Data From Materials Project: {formula:Rb4Re6S13,spaceGroup:C2/c,id:mp-541057} |
| RD_598408694989_000 | computation | Reference Data From Materials Project: {formula:Ti3CoNi2(PO4)6,spaceGroup:R3,id:mp-776907} |
| RD_598451392310_000 | computation | Reference Data From Materials Project: {formula:ReW2Br,spaceGroup:F-43m,id:mp-631424} |
| RD_598453636725_000 | computation | Reference Data From Materials Project: {formula:Th(Fe2P)2,spaceGroup:Pmnn,id:mp-21941} |
| RD_598460073956_000 | computation | Reference Data From Materials Project: {formula:ZrRh3,spaceGroup:Pm-3m,id:mp-229} |
| RD_598466842626_000 | computation | Reference Data From Materials Project: {formula:Zr(MnSn)6,spaceGroup:P6/mmm,id:mp-768613} |
| RD_598475253909_000 | computation | Reference Data From Materials Project: {formula:Na(WO3)10,spaceGroup:C2,id:mp-762040} |
| RD_598475343406_000 | computation | Reference Data From Materials Project: {formula:Sc,spaceGroup:Fm-3m,id:mp-36} |
| RD_598480582738_000 | computation | CrO in AFLOW crystal prototype AB2_tP6_136_a_f (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_598482495992_000 | computation | Reference Data From Materials Project: {formula:Yb(Ga4Co)2,spaceGroup:Pmcb,id:mp-21795} |
| RD_598494543837_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:C222_1,id:mp-763240} |
| RD_598501340579_000 | computation | Reference Data From Materials Project: {formula:Ti3PO2,spaceGroup:P-3m1,id:mp-15800} |
| RD_598523575740_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_598530518226_000 | computation | Reference Data From Materials Project: {formula:Nb5(AsPd)4,spaceGroup:I4/m,id:mp-7221} |
| RD_598556040956_000 | computation | C in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_598561414884_000 | computation | Reference Data From Materials Project: {formula:Sr8La3(RuO7)3,spaceGroup:P1,id:mp-684802} |
| RD_598570566711_000 | computation | Reference Data From Materials Project: {formula:CaCrO4,spaceGroup:I4_1/amd,id:mp-19215} |
| RD_598581225583_000 | computation | Reference Data From Materials Project: {formula:AlSCl3O2,spaceGroup:P-1,id:mp-556418} |
| RD_598581955778_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:P6_3,id:mp-761433} |
| RD_598589475262_000 | computation | Reference Data From Materials Project: {formula:V,spaceGroup:Im-3m,id:mp-146} |
| RD_598590243613_000 | computation | Reference Data From Materials Project: {formula:ScVO3,spaceGroup:Pnma,id:mp-769785} |
| RD_598594937374_000 | computation | Reference Data From Materials Project: {formula:Ca2Ga2Bi(B2O7)2,spaceGroup:C2,id:mp-695449} |
| RD_598600428515_000 | computation | Reference Data From Materials Project: {formula:Na2Cu3(GeO3)4,spaceGroup:P-1,id:mp-18637} |
| RD_598601701283_000 | computation | Reference Data From Materials Project: {formula:Rb2Sn(H2N)6,spaceGroup:P-3,id:mp-643359} |
| RD_598623980037_000 | computation | Reference Data From Materials Project: {formula:LiVGaO4,spaceGroup:Imma,id:mp-770840} |
| RD_598633307676_000 | computation | Reference Data From Materials Project: {formula:EuNbO3,spaceGroup:Pm-3m,id:mp-755572} |
| RD_598659501255_000 | computation | Reference Data From Materials Project: {formula:CuH8C2NCl3,spaceGroup:C2/c,id:mp-698413} |
| RD_598671094345_000 | computation | Reference Data From Materials Project: {formula:Ta11(NiSe4)2,spaceGroup:Pmnn,id:mp-22744} |
| RD_598671635353_000 | computation | Reference Data From Materials Project: {formula:CuH20C2S3(NO)8,spaceGroup:P2_1/c,id:mp-696200} |
| RD_598707436327_000 | computation | Reference Data From Materials Project: {formula:CrP2O7,spaceGroup:C2/c,id:mp-31656} |
| RD_598728135970_000 | computation | Reference Data From Materials Project: {formula:CeCd11,spaceGroup:Pm-3m,id:mp-640089} |
| RD_598730291008_000 | computation | Reference Data From Materials Project: {formula:YAl6Si18(N15O)2,spaceGroup:P1,id:mp-677127} |
| RD_598730717461_000 | computation | Reference Data From Materials Project: {formula:Te3As2(SF4)3,spaceGroup:P2_1/c,id:mp-662789} |
| RD_598766168114_000 | computation | Reference Data From Materials Project: {formula:YbH2,spaceGroup:Fm-3m,id:mp-634751} |
| RD_598777866293_000 | computation | Reference Data From Materials Project: {formula:LiSb2P3O11,spaceGroup:C2,id:mp-759444} |
| RD_598791338098_000 | computation | Reference Data From Materials Project: {formula:NbAgO3,spaceGroup:Pm-3m,id:mp-12725} |
| RD_598803326529_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3GaO8,spaceGroup:P-1,id:mp-770241} |
| RD_598832657772_000 | computation | Reference Data From Materials Project: {formula:Al6Cd4TeO12,spaceGroup:I-43m,id:mp-9535} |
| RD_598843132569_000 | computation | Reference Data From Materials Project: {formula:LiSn2P4H3O16,spaceGroup:P1,id:mp-754500} |
| RD_598857044578_000 | computation | Reference Data From Materials Project: {formula:Ta2Zn4O9,spaceGroup:P-3c1,id:mp-768702} |
| RD_598857056107_000 | computation | Reference Data From Materials Project: {formula:Na2CaTi2(GeO4)3,spaceGroup:I4_1/acd,id:mp-695511} |
| RD_598880693315_000 | computation | Reference Data From Materials Project: {formula:TiNCl,spaceGroup:Pmmn,id:mp-27850} |
| RD_598881662499_000 | computation | Reference Data From Materials Project: {formula:LaAlO3,spaceGroup:Pm-3m,id:mp-5304} |
| RD_598882774886_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P2_13,id:mp-763149} |
| RD_598916564571_000 | computation | Reference Data From Materials Project: {formula:Sr(RhO2)2,spaceGroup:Pmnm,id:mp-766173} |
| RD_598938024870_000 | computation | Reference Data From Materials Project: {formula:Ga3NO3,spaceGroup:P-6,id:mp-754929} |
| RD_598939469592_000 | computation | Reference Data From Materials Project: {formula:La2S3,spaceGroup:Pmnb,id:mp-7475} |
| RD_598947938796_000 | computation | Reference Data From Materials Project: {formula:PaHgAu2,spaceGroup:Fm-3m,id:mp-862817} |
| RD_598955088190_000 | computation | Reference Data From Materials Project: {formula:HPd,spaceGroup:Fm-3m,id:mp-24289} |
| RD_598959221712_000 | computation | Reference Data From Materials Project: {formula:U2N3,spaceGroup:P-3m1,id:mp-973} |
| RD_598962116526_000 | computation | Reference Data From Materials Project: {formula:GaAgSe2,spaceGroup:I-42d,id:mp-5518} |
| RD_598999757592_000 | computation | Reference Data From Materials Project: {formula:LaS,spaceGroup:P4/nmm,id:mp-20215} |
| RD_599009216647_000 | computation | Reference Data From Materials Project: {formula:Na6Bi2B4PO16,spaceGroup:Fd3,id:mp-780229} |
| RD_599021585190_000 | computation | Reference Data From Materials Project: {formula:CuCO3,spaceGroup:P2_1/c,id:mp-760595} |
| RD_599034387596_000 | computation | Reference Data From Materials Project: {formula:KSO4,spaceGroup:P-1,id:mp-545746} |
| RD_599048734960_000 | computation | FeNi 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_599052074666_000 | computation | Reference Data From Materials Project: {formula:Cu3Se2(ClO3)2,spaceGroup:C2/m,id:mp-557136} |
| RD_599092635981_000 | computation | Reference Data From Materials Project: {formula:ZrCrO4,spaceGroup:Pbcn,id:mp-769867} |
| RD_599144826445_000 | computation | Reference Data From Materials Project: {formula:Sr2LiSc(B2O5)2,spaceGroup:P2_1/c,id:mp-8796} |
| RD_599156118748_000 | computation | Reference Data From Materials Project: {formula:LuCdHg2,spaceGroup:Fm-3m,id:mp-865988} |
| RD_599165913001_000 | computation | Reference Data From Materials Project: {formula:PaBi3,spaceGroup:I4/mmm,id:mp-865856} |
| RD_599168903916_000 | computation | Reference Data From Materials Project: {formula:Pr2Ru2O7,spaceGroup:Fd-3m,id:mp-3430} |
| RD_599175806008_000 | computation | Reference Data From Materials Project: {formula:PH8BrN4,spaceGroup:P4/nbm,id:mp-505498} |
| RD_599176335555_000 | computation | Reference Data From Materials Project: {formula:Sr3La7Mn8(FeO15)2,spaceGroup:P1,id:mp-705096} |
| RD_599192581159_000 | computation | Reference Data From Materials Project: {formula:UTeO,spaceGroup:P4/nmm,id:mp-3037} |
| RD_599227275063_000 | computation | Reference Data From Materials Project: {formula:Rb3Al2(PO4)3,spaceGroup:Cmc2_1,id:mp-560459} |
| RD_599290600094_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_599292139414_000 | computation | MnO 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_599293215010_000 | computation | Reference Data From Materials Project: {formula:Li11(NiO4)2,spaceGroup:C2,id:mp-769472} |
| RD_599312160897_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_599312891173_000 | computation | Reference Data From Materials Project: {formula:BaH2(SO4)2,spaceGroup:P2_12_12_1,id:mp-703568} |
| RD_599312972432_000 | computation | Reference Data From Materials Project: {formula:Ba5Tm8Zn4O21,spaceGroup:I4/m,id:mp-6054} |
| RD_599344592200_000 | computation | Reference Data From Materials Project: {formula:NdInPt,spaceGroup:P-62m,id:mp-672307} |
| RD_599345770073_000 | computation | Reference Data From Materials Project: {formula:Tm2SO2,spaceGroup:P-3m1,id:mp-3556} |
| RD_599387218504_000 | computation | Reference Data From Materials Project: {formula:CaInRh,spaceGroup:Pmnb,id:mp-20220} |
| RD_599425404540_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Co2Sn3O16,spaceGroup:Cm,id:mp-775606} |
| RD_599427672669_000 | computation | Reference Data From Materials Project: {formula:W(OF)2,spaceGroup:P2_1am,id:mp-765254} |
| RD_599433160633_000 | computation | Reference Data From Materials Project: {formula:BPPbO5,spaceGroup:P3_121,id:mp-21266} |
| RD_599436223776_000 | computation | Reference Data From Materials Project: {formula:ErCoC2,spaceGroup:C2mm,id:mp-13501} |
| RD_599449924691_000 | computation | Reference Data From Materials Project: {formula:Ba6Ru2Pt(ClO6)2,spaceGroup:P-3m1,id:mp-554949} |
| RD_599451661224_000 | computation | Reference Data From Materials Project: {formula:Nd2Cu2O5,spaceGroup:Pmcb,id:mp-21025} |
| RD_599481800558_000 | computation | Reference Data From Materials Project: {formula:Al2RuIr,spaceGroup:Fm-3m,id:mp-865989} |
| RD_599531628309_000 | computation | Reference Data From Materials Project: {formula:ZnTe,spaceGroup:Fm-3m,id:mp-948} |
| RD_599535119986_000 | computation | Reference Data From Materials Project: {formula:Li2Ca2Ta3O10,spaceGroup:I4/mmm,id:mp-15902} |
| RD_599537157048_000 | computation | Reference Data From Materials Project: {formula:Hf23Se25,spaceGroup:P1,id:mp-32873} |
| RD_599537282493_000 | computation | Reference Data From Materials Project: {formula:Sr2Fe2Se2OF2,spaceGroup:I4/mmm,id:mp-557839} |
| RD_599538296974_000 | computation | Reference Data From Materials Project: {formula:Li2MnAsCO7,spaceGroup:P2_1/m,id:mp-771488} |
| RD_599544661427_000 | computation | Reference Data From Materials Project: {formula:Sm2Ge5Ru3,spaceGroup:Imcb,id:mp-754776} |
| RD_599547207175_000 | computation | Reference Data From Materials Project: {formula:GaF3,spaceGroup:R-3c,id:mp-588} |
| RD_599550816489_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:C2mm,id:mp-777672} |
| RD_599599432007_000 | computation | Reference Data From Materials Project: {formula:ZnGeP2,spaceGroup:I-42d,id:mp-4524} |
| RD_599618695247_000 | computation | Reference Data From Materials Project: {formula:DyNbRu2,spaceGroup:Fm-3m,id:mp-866126} |
| RD_599624118160_000 | computation | Reference Data From Materials Project: {formula:K4BeAs2,spaceGroup:R-3m,id:mp-29584} |
| RD_599625045790_000 | computation | Reference Data From Materials Project: {formula:CsSnBr3,spaceGroup:Pm-3m,id:mp-27214} |
| RD_599628269161_000 | computation | Reference Data From Materials Project: {formula:P2H17C4NO8,spaceGroup:P2_1/c,id:mp-559679} |
| RD_599643142360_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4F,spaceGroup:Cc,id:mp-762791} |
| RD_599655414738_000 | computation | Reference Data From Materials Project: {formula:Li24Mn7Cr5O36,spaceGroup:P1,id:mp-770281} |
| RD_599659932667_000 | computation | Reference Data From Materials Project: {formula:CuI,spaceGroup:P6_3mc,id:mp-569346} |
| RD_599663693760_000 | computation | Reference Data From Materials Project: {formula:LiZnPH2O5,spaceGroup:P2_1cn,id:mp-24585} |
| RD_599687578257_000 | computation | Reference Data From Materials Project: {formula:Pr3InC,spaceGroup:Pm-3m,id:mp-19749} |
| RD_599688815873_000 | computation | Reference Data From Materials Project: {formula:Y3AlC,spaceGroup:Pm-3m,id:mp-4448} |
| RD_599702483516_000 | computation | Reference Data From Materials Project: {formula:CsPrS2,spaceGroup:P6_3/mmc,id:mp-9037} |
| RD_599704852909_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_599708717589_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:C2/m,id:mp-777248} |
| RD_599709990861_000 | computation | Reference Data From Materials Project: {formula:Rb3LuO3,spaceGroup:C2/m,id:mp-755794} |
| RD_599734639141_000 | computation | Reference Data From Materials Project: {formula:CaEr15Si8Se11ClO28,spaceGroup:Cm,id:mp-720985} |
| RD_599743013761_000 | computation | Reference Data From Materials Project: {formula:ZnNi(PO3)4,spaceGroup:C2/c,id:mp-561847} |
| RD_599767703457_000 | computation | PdY in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_599772684700_000 | computation | Reference Data From Materials Project: {formula:Nd(AlGa)2,spaceGroup:I4/mmm,id:mp-567317} |
| RD_599780468024_000 | computation | Reference Data From Materials Project: {formula:NaH8SNO6,spaceGroup:P2_12_12_1,id:mp-540714} |
| RD_599790759676_000 | computation | Reference Data From Materials Project: {formula:TmCd,spaceGroup:Pm-3m,id:mp-2502} |
| RD_599819155764_000 | computation | Reference Data From Materials Project: {formula:Zr(TeCl6)2,spaceGroup:R-3c,id:mp-569684} |
| RD_599840409858_000 | computation | Reference Data From Materials Project: {formula:TcSO6F,spaceGroup:P2_1/c,id:mp-561392} |
| RD_599850457126_000 | computation | Si in AFLOW crystal prototype A_hP1_191_a (Simple Hexagonal Lattice). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_599865443687_000 | computation | Reference Data From Materials Project: {formula:Fe2C2O7,spaceGroup:P2_1/c,id:mp-762532} |
| RD_599885132231_000 | computation | Reference Data From Materials Project: {formula:V4P9O32,spaceGroup:P-42_1c,id:mp-705008} |
| RD_599897247889_000 | computation | Reference Data From Materials Project: {formula:La2O3,spaceGroup:P-62m,id:mp-553347} |
| RD_599905217925_000 | computation | Reference Data From Materials Project: {formula:MnSnO3,spaceGroup:R-3,id:mp-25005} |
| RD_599905447783_000 | computation | Reference Data From Materials Project: {formula:SiI4,spaceGroup:Pa3,id:mp-635441} |
| RD_599916462030_000 | computation | Reference Data From Materials Project: {formula:LiVP2HO8,spaceGroup:P1,id:mp-780485} |
| RD_599927694482_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P1,id:mp-695787} |
| RD_599931799817_000 | computation | Reference Data From Materials Project: {formula:U2Al19Co6,spaceGroup:C2/m,id:mp-30272} |
| RD_599942823462_000 | computation | Reference Data From Materials Project: {formula:BaLaCl5,spaceGroup:P2_1/c,id:mp-772063} |
| RD_599959270339_000 | computation | Reference Data From Materials Project: {formula:Ba2V(CuS2)3,spaceGroup:C2/c,id:mp-560493} |
| RD_599968409338_000 | computation | Reference Data From Materials Project: {formula:Li7BiO6,spaceGroup:P1,id:mp-38487} |
| RD_599969821899_000 | computation | Reference Data From Materials Project: {formula:KBa2Re,spaceGroup:F-43m,id:mp-631513} |
| RD_599971468544_000 | computation | Reference Data From Materials Project: {formula:Li4V3Fe3(SbO8)2,spaceGroup:P1,id:mp-775441} |
| RD_600012548122_000 | computation | Reference Data From Materials Project: {formula:Eu3BeO5,spaceGroup:Pcmn,id:mp-579259} |
| RD_600026115856_000 | computation | Reference Data From Materials Project: {formula:Li2Si2Ni3O8,spaceGroup:P1,id:mp-768050} |
| RD_600033181624_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-849478} |
| RD_600042341450_000 | computation | Reference Data From Materials Project: {formula:BaNb4O6,spaceGroup:P4/mmm,id:mp-505517} |
| RD_600050789564_000 | computation | Reference Data From Materials Project: {formula:Na3ErCl6,spaceGroup:P2_1/c,id:mp-28542} |
| RD_600054198837_000 | computation | Reference Data From Materials Project: {formula:Li3Co3CuO8,spaceGroup:R-3m,id:mp-769624} |
| RD_600056385983_000 | computation | Reference Data From Materials Project: {formula:LiMg2,spaceGroup:I4/mmm,id:mp-865939} |
| RD_600065982963_000 | computation | Reference Data From Materials Project: {formula:Si,spaceGroup:R-3,id:mp-571520} |
| RD_600086990571_000 | computation | Reference Data From Materials Project: {formula:ScZnMo3O8,spaceGroup:P6_3mc,id:mp-19611} |
| RD_600087838474_000 | computation | Reference Data From Materials Project: {formula:VFeO4,spaceGroup:P-1,id:mp-540630} |
| RD_600145260833_000 | computation | Reference Data From Materials Project: {formula:Sr2Nb2O7,spaceGroup:Ccm2_1,id:mp-3870} |
| RD_600148295532_000 | computation | Reference Data From Materials Project: {formula:H5C8NO2,spaceGroup:P2_1/c,id:mp-707289} |
| RD_600148919797_000 | computation | Reference Data From Materials Project: {formula:LaSb2Au,spaceGroup:P4/nmm,id:mp-644143} |
| RD_600172075742_000 | computation | Reference Data From Materials Project: {formula:CoPH21N5O7,spaceGroup:P2_1/c,id:mp-775736} |
| RD_600177449840_000 | computation | Reference Data From Materials Project: {formula:Sr3NiPbO6,spaceGroup:R-3c,id:mp-25601} |
| RD_600185827985_000 | computation | Reference Data From Materials Project: {formula:Y3Sc2Al3O12,spaceGroup:Ia-3d,id:mp-14678} |
| RD_600215640742_000 | computation | Reference Data From Materials Project: {formula:Na6Bi2B4AsO16,spaceGroup:Fd3,id:mp-780412} |
| RD_600218718563_000 | computation | Reference Data From Materials Project: {formula:ZnSiPbO4,spaceGroup:P2_1nb,id:mp-21724} |
| RD_600223295203_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_365595740436_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_365595740436_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_600231342681_000 | computation | Reference Data From Materials Project: {formula:Te,spaceGroup:P3_121,id:mp-19} |
| RD_600236343847_000 | computation | Reference Data From Materials Project: {formula:ScBiO3,spaceGroup:Pbnm,id:mp-756205} |
| RD_600237425590_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:P2_1,id:mp-780525} |
| RD_600240968240_000 | computation | Reference Data From Materials Project: {formula:P2SeO3,spaceGroup:P2_1/c,id:mp-29543} |
| RD_600254590854_000 | computation | Reference Data From Materials Project: {formula:SrLa6OsI12,spaceGroup:R-3,id:mp-567419} |
| RD_600264530808_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ni, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-23) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_600284304366_000 | computation | Reference Data From Materials Project: {formula:Rb2TiCl6,spaceGroup:Fm-3m,id:mp-27827} |
| RD_600306845546_000 | computation | Reference Data From Materials Project: {formula:Cs4Ga2Se5,spaceGroup:P-1,id:mp-574485} |
| RD_600311328311_000 | computation | Reference Data From Materials Project: {formula:Ca2BiAu,spaceGroup:Fm-3m,id:mp-867799} |
| RD_600323228967_000 | computation | Reference Data From Materials Project: {formula:Pb,spaceGroup:P6_3/mmc,id:mp-20745} |
| RD_600339757173_000 | computation | Reference Data From Materials Project: {formula:Tm2NiAs2,spaceGroup:P6_3/mmc,id:mp-11581} |
| RD_600343366583_000 | computation | Reference Data From Materials Project: {formula:MnCoP,spaceGroup:Pmnb,id:mp-20249} |
| RD_600353819314_000 | computation | Reference Data From Materials Project: {formula:RbAl11O17,spaceGroup:P6_3/mmc,id:mp-766387} |
| RD_600395601850_000 | computation | Reference Data From Materials Project: {formula:Cs3Ge4Au,spaceGroup:Pnmm,id:mp-510341} |
| RD_600444001658_000 | computation | Reference Data From Materials Project: {formula:BaCaI4,spaceGroup:C2/c,id:mp-753709} |
| RD_600446984785_000 | computation | Reference Data From Materials Project: {formula:Li2FeS2,spaceGroup:P3m1,id:mp-753943} |
| RD_600467803056_000 | computation | Reference Data From Materials Project: {formula:Ni2PO5,spaceGroup:I4_1/amd,id:mp-775542} |
| RD_600470203832_000 | computation | Reference Data From Materials Project: {formula:SmAl,spaceGroup:Pm-3m,id:mp-11221} |
| RD_600471822543_000 | computation | Reference Data From Materials Project: {formula:HoSeO3F,spaceGroup:P2_1/c,id:mp-558538} |
| RD_600515870353_000 | computation | Reference Data From Materials Project: {formula:VI3,spaceGroup:P6_3/mmc,id:mp-865493} |
| RD_600534054403_000 | computation | Reference Data From Materials Project: {formula:LiMn2O3F,spaceGroup:Imm2,id:mp-767098} |
| RD_600558856246_000 | computation | Reference Data From Materials Project: {formula:LiFe2(CO3)3,spaceGroup:Pm,id:mp-763510} |
| RD_600564878901_000 | computation | Reference Data From Materials Project: {formula:RbPb,spaceGroup:I4_1/acd,id:mp-21525} |
| RD_600576480500_000 | computation | Reference Data From Materials Project: {formula:Ca2As4Xe5F34,spaceGroup:P2_1/c,id:mp-581887} |
| RD_600582766671_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Sn3(SbO8)2,spaceGroup:Cm,id:mp-775092} |
| RD_600612389296_000 | computation | Reference Data From Materials Project: {formula:Li2CoSiO4,spaceGroup:P3_121,id:mp-762264} |
| RD_600625038940_000 | computation | Reference Data From Materials Project: {formula:Cr3Ru,spaceGroup:Pm-3n,id:mp-1272} |
| RD_600631233113_000 | computation | Reference Data From Materials Project: {formula:K4(TiTe3)3,spaceGroup:P2_1/c,id:mp-30280} |
| RD_600631802147_000 | computation | Reference Data From Materials Project: {formula:Cd2RhPt,spaceGroup:Fm-3m,id:mp-865929} |
| RD_600635880378_000 | computation | Reference Data From Materials Project: {formula:P2H6N2O5,spaceGroup:P2,id:mp-706449} |
| RD_600640790308_000 | computation | Reference Data From Materials Project: {formula:NiS2,spaceGroup:P2_1/c,id:mp-850131} |
| RD_600650168285_000 | computation | Reference Data From Materials Project: {formula:IrCl3,spaceGroup:P6_3/mmc,id:mp-865956} |
| RD_600651959227_000 | computation | Reference Data From Materials Project: {formula:NaBePO4,spaceGroup:P2_1/c,id:mp-6392} |
| RD_600673181721_000 | computation | Reference Data From Materials Project: {formula:DyCuPb,spaceGroup:P6_3mc,id:mp-22085} |
| RD_600685160211_000 | computation | Reference Data From Materials Project: {formula:Pu5Rh4,spaceGroup:Pnam,id:mp-703} |
| RD_600693800624_000 | computation | V in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_600695263233_000 | computation | Reference Data From Materials Project: {formula:Si2As2O7,spaceGroup:P-1,id:mp-770811} |
| RD_600707018813_000 | computation | Reference Data From Materials Project: {formula:Zr3O,spaceGroup:P6_322,id:mp-1017} |
| RD_600723756325_000 | computation | Reference Data From Materials Project: {formula:Na4GeO4,spaceGroup:P-1,id:mp-2970} |
| RD_600725507796_000 | computation | Reference Data From Materials Project: {formula:Sm3InC,spaceGroup:Pm-3m,id:mp-20229} |
| RD_600736512222_000 | computation | SZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_600761618178_000 | computation | Reference Data From Materials Project: {formula:Lu2FeS4,spaceGroup:Fd-3m,id:mp-14306} |
| RD_600797293484_000 | computation | Reference Data From Materials Project: {formula:Cr3TeO8,spaceGroup:P6_3mc,id:mp-770187} |
| RD_600802110347_000 | computation | Reference Data From Materials Project: {formula:U(SiIr)2,spaceGroup:I4/mmm,id:mp-20260} |
| RD_600811367086_000 | computation | Reference Data From Materials Project: {formula:AgB2,spaceGroup:P6/mmm,id:mp-12062} |
| RD_600870843134_000 | computation | Reference Data From Materials Project: {formula:MnTe2O5,spaceGroup:Pnca,id:mp-19689} |
| RD_600876177216_000 | computation | Reference Data From Materials Project: {formula:Li7Mo4P9O32,spaceGroup:P-42_1c,id:mp-504383} |
| RD_600883239718_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-775188} |
| RD_600899044055_000 | computation | Reference Data From Materials Project: {formula:Ba5Ga5Pb,spaceGroup:P-6m2,id:mp-605650} |
| RD_600905015761_000 | computation | Reference Data From Materials Project: {formula:Y2Hf2O7,spaceGroup:Fd-3m,id:mp-561442} |
| RD_600915079189_000 | computation | Reference Data From Materials Project: {formula:AlCoO3,spaceGroup:P-1,id:mp-776216} |
| RD_600915611120_000 | computation | Reference Data From Materials Project: {formula:H2PbO2,spaceGroup:Pnma,id:mp-690727} |
| RD_600929103629_000 | computation | Reference Data From Materials Project: {formula:Ta6Ni16Ge7,spaceGroup:Fm-3m,id:mp-582719} |
| RD_600935890078_000 | computation | Reference Data From Materials Project: {formula:Li6Ni3P6WO24,spaceGroup:P1,id:mp-761643} |
| RD_600955669148_000 | computation | Reference Data From Materials Project: {formula:Rb3PbO3,spaceGroup:C2/m,id:mp-756795} |
| RD_600963547522_000 | computation | Reference Data From Materials Project: {formula:PrPt3,spaceGroup:Pm-3m,id:mp-12598} |
| RD_600977675718_000 | computation | Nb in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_601037730933_000 | computation | Reference Data From Materials Project: {formula:La5Ti5O17,spaceGroup:Pmn2_1,id:mp-29045} |
| RD_601068802749_000 | computation | Reference Data From Materials Project: {formula:MgTa2N3,spaceGroup:P6_3/mcm,id:mp-39105} |
| RD_601069232967_000 | computation | Reference Data From Materials Project: {formula:Ho3Se4O12F,spaceGroup:P6_3mc,id:mp-561124} |
| RD_601109169331_000 | computation | Reference Data From Materials Project: {formula:Na2SnPCO7,spaceGroup:P2_1,id:mp-768172} |
| RD_601133709173_000 | computation | Reference Data From Materials Project: {formula:CeAs,spaceGroup:Fm-3m,id:mp-2748} |
| RD_601147203503_000 | computation | Reference Data From Materials Project: {formula:Cs3CuTeS9,spaceGroup:Cmce,id:mp-560345} |
| RD_601168362895_000 | computation | Reference Data From Materials Project: {formula:Th4H15,spaceGroup:I-43d,id:mp-24202} |
| RD_601198570502_000 | computation | Reference Data From Materials Project: {formula:NbTl2PO6,spaceGroup:R-3,id:mp-667345} |
| RD_601206478982_000 | computation | Reference Data From Materials Project: {formula:Si2H6S,spaceGroup:Pcnb,id:mp-29309} |
| RD_601215081308_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)3,spaceGroup:P2_12_12_1,id:mp-19492} |
| RD_601224569527_000 | computation | Reference Data From Materials Project: {formula:LiCaRh,spaceGroup:F-43m,id:mp-961723} |
| RD_601226700016_000 | computation | Reference Data From Materials Project: {formula:Li2CrSi4O11,spaceGroup:C2/c,id:mp-761680} |
| RD_601230864784_000 | computation | Reference Data From Materials Project: {formula:LiBH4,spaceGroup:P6_3mc,id:mp-644223} |
| RD_601252962363_000 | computation | Reference Data From Materials Project: {formula:Li2CrPCO7,spaceGroup:P2_1/m,id:mp-25504} |
| RD_601258360478_000 | computation | BeO 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_601261030272_000 | computation | Reference Data From Materials Project: {formula:PmGa3,spaceGroup:P6_3/mmc,id:mp-863682} |
| RD_601269650453_000 | computation | Reference Data From Materials Project: {formula:CoPO4,spaceGroup:P6_5,id:mp-851068} |
| RD_601285559810_000 | computation | Reference Data From Materials Project: {formula:Li8FeO5F,spaceGroup:P1,id:mp-780153} |
| RD_601291830140_000 | computation | Reference Data From Materials Project: {formula:Ca5P3HO13,spaceGroup:P6_3,id:mp-41472} |
| RD_601293238897_000 | computation | ClNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_601297552787_000 | computation | Reference Data From Materials Project: {formula:MnGaPt2,spaceGroup:Fm-3m,id:mp-864948} |
| RD_601308826925_000 | computation | Reference Data From Materials Project: {formula:CsSb2F11,spaceGroup:P2_1/c,id:mp-556061} |
| RD_601320071993_000 | computation | Reference Data From Materials Project: {formula:CsWCl6,spaceGroup:C2/c,id:mp-30974} |
| RD_601337622937_000 | computation | Reference Data From Materials Project: {formula:Na6Mg(SO4)4,spaceGroup:P2_1/c,id:mp-558427} |
| RD_601347253647_000 | computation | HZr in AFLOW crystal prototype A2B_tI6_139_d_a (ThH2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_601374554242_000 | computation | Reference Data From Materials Project: {formula:Li7Mn8(BO3)8,spaceGroup:P1,id:mp-779028} |
| RD_601379130724_000 | computation | Reference Data From Materials Project: {formula:PrCdAu2,spaceGroup:Fm-3m,id:mp-867176} |
| RD_601389608098_000 | computation | Reference Data From Materials Project: {formula:Ca2SnHg,spaceGroup:Fm-3m,id:mp-866229} |
| RD_601393797554_000 | computation | Reference Data From Materials Project: {formula:UAsSe,spaceGroup:P4/nmm,id:mp-22595} |
| RD_601394360016_000 | computation | Reference Data From Materials Project: {formula:YCl,spaceGroup:R-3m,id:mp-540884} |
| RD_601401409609_000 | computation | Reference Data From Materials Project: {formula:Ta2NbOs,spaceGroup:Fm-3m,id:mp-864639} |
| RD_601440929254_000 | computation | Reference Data From Materials Project: {formula:KSrAs(H4O3)4,spaceGroup:I4_1md,id:mp-703559} |
| RD_601442164103_000 | computation | Reference Data From Materials Project: {formula:InCuO2,spaceGroup:R-3m,id:mp-20930} |
| RD_601442219057_000 | computation | Reference Data From Materials Project: {formula:Mg3Pd,spaceGroup:P6_3cm,id:mp-18712} |
| RD_601459850121_000 | computation | Reference Data From Materials Project: {formula:Nb3TlVCl11,spaceGroup:Pmnb,id:mp-680696} |
| RD_601470643896_000 | computation | Reference Data From Materials Project: {formula:Ca2InPt2,spaceGroup:C2/c,id:mp-21885} |
| RD_601482820461_000 | computation | Reference Data From Materials Project: {formula:LuMgRh2,spaceGroup:Fm-3m,id:mp-865271} |
| RD_601495893937_000 | computation | CaSi in AFLOW crystal prototype A2B_oP12_62_2c_c (metal-oxide; O2Zr1, ICSD #56696). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_601518908373_000 | computation | Reference Data From Materials Project: {formula:BaBiO3,spaceGroup:Pm-3m,id:mp-545783} |
| RD_601531949961_000 | computation | Reference Data From Materials Project: {formula:Ba2SmMoO6,spaceGroup:Fm-3m,id:mp-19258} |
| RD_601548263787_000 | computation | Reference Data From Materials Project: {formula:KBiO3,spaceGroup:Pn3,id:mp-29799} |
| RD_601563863888_000 | computation | Reference Data From Materials Project: {formula:H7C3N6Cl,spaceGroup:C2/m,id:mp-761870} |
| RD_601567664528_000 | computation | Reference Data From Materials Project: {formula:BaWO4,spaceGroup:P2_1/m,id:mp-641366} |
| RD_601578224474_000 | computation | Reference Data From Materials Project: {formula:KLiPH2O4F,spaceGroup:P2_1/c,id:mp-690708} |
| RD_601578672114_000 | computation | Reference Data From Materials Project: {formula:In2Si(CuS3)2,spaceGroup:Cc,id:mp-558055} |
| RD_601590504956_000 | computation | Reference Data From Materials Project: {formula:LiV6O7F5,spaceGroup:P1,id:mp-776884} |
| RD_601603265512_000 | computation | Reference Data From Materials Project: {formula:Mn8O13F3,spaceGroup:P1,id:mp-781601} |
| RD_601609758686_000 | computation | Reference Data From Materials Project: {formula:CrFe3Sn2(PO4)6,spaceGroup:R3,id:mp-776666} |
| RD_601664916597_000 | computation | Reference Data From Materials Project: {formula:Cr2FeSe4,spaceGroup:C2/m,id:mp-5749} |
| RD_601666964487_000 | computation | Reference Data From Materials Project: {formula:BaNaBi,spaceGroup:P-62m,id:mp-31235} |
| RD_601720456520_000 | computation | Pb in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_601730114079_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Im-3m,id:mp-570002} |
| RD_601738573408_000 | computation | Reference Data From Materials Project: {formula:YMgPd,spaceGroup:P-62m,id:mp-12696} |
| RD_601747339600_000 | computation | Reference Data From Materials Project: {formula:NdAu,spaceGroup:Pm-3m,id:mp-11254} |
| RD_601840432081_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_242333726138_000 and ClusterEnergyAndForces_5atom_Si__TE_242333726138_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_601840907535_000 | computation | Reference Data From Materials Project: {formula:Fe3Cu2Te(PO4)6,spaceGroup:R3,id:mp-776831} |
| RD_601871594020_000 | computation | CO in AFLOW crystal prototype AB2_tI12_122_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': 0} |
| RD_601877887277_000 | computation | Reference Data From Materials Project: {formula:DySi2,spaceGroup:I4_1/amd,id:mp-12770} |
| RD_601901506185_000 | computation | Reference Data From Materials Project: {formula:Nb3IrS8,spaceGroup:C2/c,id:mp-675367} |
| RD_601921381516_000 | computation | Reference Data From Materials Project: {formula:V2Ni(PO5)2,spaceGroup:P2_1/c,id:mp-646633} |
| RD_601925904604_000 | computation | Reference Data From Materials Project: {formula:Li11Cr3Fe3O16,spaceGroup:P1,id:mp-765203} |
| RD_601926908109_000 | computation | Reference Data From Materials Project: {formula:U3O8,spaceGroup:P-62m,id:mp-308} |
| RD_601926951701_000 | computation | Reference Data From Materials Project: {formula:Li6Sn3P8O29,spaceGroup:P1,id:mp-776484} |
| RD_601941049799_000 | computation | Reference Data From Materials Project: {formula:Na3Co(BO3)2,spaceGroup:P2_1/c,id:mp-773604} |
| RD_601950932538_000 | computation | Reference Data From Materials Project: {formula:La(AlBr4)3,spaceGroup:P3_121,id:mp-568896} |
| RD_601957873677_000 | computation | Reference Data From Materials Project: {formula:BaTi2O5,spaceGroup:C2/m,id:mp-3943} |
| RD_601964389204_000 | computation | Reference Data From Materials Project: {formula:Li2Pd,spaceGroup:P6/mmm,id:mp-728} |
| RD_601972222365_000 | computation | Reference Data From Materials Project: {formula:Yb2SO2,spaceGroup:P-3m1,id:mp-12672} |
| RD_601972476859_000 | computation | Reference Data From Materials Project: {formula:U6Co30Si19,spaceGroup:P6_3/m,id:mp-569882} |
| RD_601979280525_000 | computation | Reference Data From Materials Project: {formula:Fe6O7F5,spaceGroup:P1,id:mp-778784} |
| RD_601982322478_000 | computation | Reference Data From Materials Project: {formula:CaFe3Si2HO9,spaceGroup:P2_1/c,id:mp-721924} |
| RD_601999189611_000 | computation | Reference Data From Materials Project: {formula:AlBiO3,spaceGroup:P2_1/c,id:mp-775763} |
| RD_602012371524_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_602014622107_000 | computation | Reference Data From Materials Project: {formula:Na5TlSn3,spaceGroup:P2_1/c,id:mp-31483} |
| RD_602022895107_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-778856} |
| RD_602039538861_000 | computation | Reference Data From Materials Project: {formula:Na9Li7V16O48,spaceGroup:C2,id:mp-775682} |
| RD_602042531077_000 | computation | Reference Data From Materials Project: {formula:Yb(NdS2)2,spaceGroup:C222_1,id:mp-20797} |
| RD_602066892820_000 | computation | Zn in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_602076356890_000 | computation | Reference Data From Materials Project: {formula:Si,spaceGroup:Fd-3m,id:mp-16220} |
| RD_602086770845_000 | computation | Reference Data From Materials Project: {formula:V4Ag2O11,spaceGroup:C2/m,id:mp-19402} |
| RD_602101439666_000 | computation | Reference Data From Materials Project: {formula:Li4MnCr2Fe3(PO4)6,spaceGroup:P1,id:mp-779026} |
| RD_602110127017_000 | computation | Reference Data From Materials Project: {formula:Co(RhO2)2,spaceGroup:Fd-3m,id:mp-560516} |
| RD_602125740257_000 | computation | Reference Data From Materials Project: {formula:Eu2CaO3,spaceGroup:C2/c,id:mp-756244} |
| RD_602128113303_000 | computation | Reference Data From Materials Project: {formula:EuCo8P5,spaceGroup:Pmnm,id:mp-583224} |
| RD_602167768033_000 | computation | Reference Data From Materials Project: {formula:Co3(O2F)2,spaceGroup:C2/m,id:mp-764919} |
| RD_602228219685_000 | computation | Reference Data From Materials Project: {formula:NdPIr,spaceGroup:I4_1md,id:mp-12922} |
| RD_602230476153_000 | computation | Reference Data From Materials Project: {formula:Na6V2B4PO16,spaceGroup:Fd3,id:mp-851006} |
| RD_602235444132_000 | computation | Reference Data From Materials Project: {formula:MgAg,spaceGroup:Pm-3m,id:mp-2696} |
| RD_602255492422_000 | computation | Reference Data From Materials Project: {formula:TlF,spaceGroup:Fm-3m,id:mp-2175} |
| RD_602280684700_000 | computation | Reference Data From Materials Project: {formula:AcCuO3,spaceGroup:Pm-3m,id:mp-864606} |
| RD_602283076713_000 | computation | Reference Data From Materials Project: {formula:MnAs2S2(OF3)4,spaceGroup:F2dd,id:mp-562665} |
| RD_602310195630_000 | computation | Reference Data From Materials Project: {formula:NdB2Rh3,spaceGroup:P6/mmm,id:mp-3055} |
| RD_602317663022_000 | computation | Reference Data From Materials Project: {formula:TiMn2Ga,spaceGroup:Fm-3m,id:mp-865780} |
| RD_602335194882_000 | computation | Reference Data From Materials Project: {formula:Cs3B6H12S4Br,spaceGroup:P6_3mc,id:mp-695929} |
| RD_602341460918_000 | computation | Reference Data From Materials Project: {formula:ScBO3,spaceGroup:R-3c,id:mp-8697} |
| RD_602349462880_000 | computation | Reference Data From Materials Project: {formula:MgCl2O,spaceGroup:P2_1/c,id:mp-754645} |
| RD_602359381359_000 | computation | Reference Data From Materials Project: {formula:Li2SnGe,spaceGroup:F-43m,id:mp-12094} |
| RD_602361978864_000 | computation | Reference Data From Materials Project: {formula:NaBi,spaceGroup:P4/mmm,id:mp-22924} |
| RD_602378400270_000 | computation | Reference Data From Materials Project: {formula:NbGa3,spaceGroup:I4/mmm,id:mp-1973} |
| RD_602382150125_000 | computation | Reference Data From Materials Project: {formula:LuAgSn,spaceGroup:P-62m,id:mp-3608} |
| RD_602396640214_000 | computation | Reference Data From Materials Project: {formula:KErP2S7,spaceGroup:P2_1/c,id:mp-554741} |
| RD_602399129326_000 | computation | Reference Data From Materials Project: {formula:Sr2Mg17,spaceGroup:P6_3/mmc,id:mp-1116} |
| RD_602446592148_000 | computation | Reference Data From Materials Project: {formula:Te6H6S(Cl13O2)2,spaceGroup:Cm,id:mp-676473} |
| RD_602446845467_000 | computation | Reference Data From Materials Project: {formula:LiScPt2,spaceGroup:Fm-3m,id:mp-865228} |
| RD_602477169894_000 | computation | Reference Data From Materials Project: {formula:TmTe,spaceGroup:P6_3/mmc,id:mp-10656} |
| RD_602489615521_000 | computation | Reference Data From Materials Project: {formula:Sm2WO6,spaceGroup:P2/c,id:mp-772372} |
| RD_602520186179_000 | computation | Reference Data From Materials Project: {formula:SeS4N3Cl5,spaceGroup:P2_12_12_1,id:mp-572707} |
| RD_602527851828_000 | computation | OSi in AFLOW crystal prototype A2B_oC24_20_abc_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_602534747301_000 | computation | AuCd 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_602542849137_000 | computation | Reference Data From Materials Project: {formula:Zr2(Ni7B2)3,spaceGroup:Fm-3m,id:mp-5172} |
| RD_602583456917_000 | computation | Reference Data From Materials Project: {formula:K2Te(WO4)3,spaceGroup:Pmnb,id:mp-566368} |
| RD_602595824157_000 | computation | Reference Data From Materials Project: {formula:Mg41Al67,spaceGroup:Pm-3m,id:mp-568106} |
| RD_602632339567_000 | computation | Reference Data From Materials Project: {formula:CsCoH24(SO10)2,spaceGroup:Pa3,id:mp-850504} |
| RD_602635095076_000 | computation | Reference Data From Materials Project: {formula:NaSrRe2,spaceGroup:Fm-3m,id:mp-631534} |
| RD_602642724997_000 | computation | Reference Data From Materials Project: {formula:Li9Fe5O12,spaceGroup:C2/m,id:mp-764889} |
| RD_602656161764_000 | computation | Reference Data From Materials Project: {formula:RbBaPO4,spaceGroup:Pmnb,id:mp-17832} |
| RD_602657261693_000 | computation | Reference Data From Materials Project: {formula:Ga3Pt2,spaceGroup:P-3m1,id:mp-21400} |
| RD_602670242939_000 | computation | Reference Data From Materials Project: {formula:La3Ga5O12,spaceGroup:Ia-3d,id:mp-780561} |
| RD_602691354396_000 | computation | Reference Data From Materials Project: {formula:Na4TeMo6H40(NO20)2,spaceGroup:P-1,id:mp-744242} |
| RD_602709520845_000 | computation | Reference Data From Materials Project: {formula:V3Co(PO4)4,spaceGroup:Pm,id:mp-775494} |
| RD_602713402063_000 | computation | Reference Data From Materials Project: {formula:Na7In4P9O32,spaceGroup:P-42_1c,id:mp-6702} |
| RD_602719236142_000 | computation | Reference Data From Materials Project: {formula:KGaO2,spaceGroup:Pbca,id:mp-4066} |
| RD_602720698046_000 | computation | Reference Data From Materials Project: {formula:CaNi5,spaceGroup:P6/mmm,id:mp-774} |
| RD_602746932111_000 | computation | Reference Data From Materials Project: {formula:Si2Ni,spaceGroup:Fm-3m,id:mp-2291} |
| RD_602772933504_000 | computation | Reference Data From Materials Project: {formula:Li6Br3N,spaceGroup:C2/m,id:mp-34326} |
| RD_602776353266_000 | computation | FeSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_602777547417_000 | computation | Reference Data From Materials Project: {formula:Li2V(BO2)5,spaceGroup:P2_1/c,id:mp-772429} |
| RD_602778143773_000 | computation | Reference Data From Materials Project: {formula:SmOF,spaceGroup:R-3m,id:mp-9488} |
| RD_602792504308_000 | computation | Reference Data From Materials Project: {formula:BeI2,spaceGroup:Icma,id:mp-570886} |
| RD_602797254666_000 | computation | Reference Data From Materials Project: {formula:PH3PbCO3,spaceGroup:R-3,id:mp-559039} |
| RD_602798072238_000 | computation | Reference Data From Materials Project: {formula:UGa2,spaceGroup:P6/mmm,id:mp-20632} |
| RD_602804291493_000 | computation | Reference Data From Materials Project: {formula:BaZnP2O7,spaceGroup:P-1,id:mp-14345} |
| RD_602830525134_000 | computation | Reference Data From Materials Project: {formula:Mn3Co5O16,spaceGroup:Cm,id:mp-771723} |
| RD_602833261595_000 | computation | Reference Data From Materials Project: {formula:Ho2InPd2,spaceGroup:P4/mbm,id:mp-7241} |
| RD_602836553711_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2V3Cr3O16,spaceGroup:Cm,id:mp-773971} |
| RD_602838046799_000 | computation | Reference Data From Materials Project: {formula:Ta2I5,spaceGroup:P1,id:mp-32554} |
| RD_602840640177_000 | computation | Reference Data From Materials Project: {formula:Cs4Re6Se13,spaceGroup:C2/c,id:mp-650137} |
| RD_602846629036_000 | computation | Reference Data From Materials Project: {formula:B4H5,spaceGroup:P2_1/c,id:mp-27798} |
| RD_602848034924_000 | computation | Reference Data From Materials Project: {formula:GaHO2,spaceGroup:Fdd2,id:mp-625628} |
| RD_602855783684_000 | computation | Reference Data From Materials Project: {formula:V4P2C,spaceGroup:P-62m,id:mp-29634} |
| RD_602869311519_000 | computation | Reference Data From Materials Project: {formula:Cr4OF6,spaceGroup:P4_2/nmc,id:mp-767130} |
| RD_602880411633_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)4,spaceGroup:Cc,id:mp-31795} |
| RD_602880423624_000 | computation | Reference Data From Materials Project: {formula:CeZn2Ag,spaceGroup:Fm-3m,id:mp-867186} |
| RD_602907750919_000 | computation | Reference Data From Materials Project: {formula:Sr(BIr)2,spaceGroup:Fddd,id:mp-6939} |
| RD_602928370379_000 | computation | Mo in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_602929484920_000 | computation | Reference Data From Materials Project: {formula:Mn2Sb,spaceGroup:P4/nmm,id:mp-20664} |
| RD_602932428457_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P6_3mc,id:mp-560588} |
| RD_602934144145_000 | computation | Reference Data From Materials Project: {formula:VGePt,spaceGroup:F-43m,id:mp-961674} |
| RD_602941774512_000 | computation | Reference Data From Materials Project: {formula:Fe2(Se2O5)3,spaceGroup:P2_1/c,id:mp-567065} |
| RD_602954133176_000 | computation | Reference Data From Materials Project: {formula:AgH3CN3O4,spaceGroup:P2_1/c,id:mp-707364} |
| RD_602962924138_000 | computation | Reference Data From Materials Project: {formula:TlIn(PSe3)2,spaceGroup:P-1,id:mp-19985} |
| RD_602979616168_000 | computation | Reference Data From Materials Project: {formula:ZrPbO3,spaceGroup:Pbnm,id:mp-755798} |
| RD_602981928696_000 | computation | Reference Data From Materials Project: {formula:Co5SnO12,spaceGroup:C2/m,id:mp-853132} |
| RD_602998573284_000 | computation | Reference Data From Materials Project: {formula:V3Sn,spaceGroup:Pm-3n,id:mp-21342} |
| RD_603005350735_000 | computation | Reference Data From Materials Project: {formula:SiPt3,spaceGroup:C2/m,id:mp-13363} |
| RD_603019804968_000 | computation | Reference Data From Materials Project: {formula:SmZnPO,spaceGroup:R-3m,id:mp-550820} |
| RD_603032675039_000 | computation | Reference Data From Materials Project: {formula:Na2Ti3Cr(PO4)6,spaceGroup:R3,id:mp-773611} |
| RD_603050006383_000 | computation | Reference Data From Materials Project: {formula:CaGd4O7,spaceGroup:P-1,id:mp-758332} |
| RD_603067748566_000 | computation | Reference Data From Materials Project: {formula:Mg3(AsO4)2,spaceGroup:I-4,id:mp-758196} |
| RD_603073413085_000 | computation | Reference Data From Materials Project: {formula:Na7Mn11O24,spaceGroup:P-1,id:mp-765608} |
| RD_603094084730_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:P31c,id:mp-540443} |
| RD_603118289149_000 | computation | Reference Data From Materials Project: {formula:Ba3SbN,spaceGroup:P6_3/mmc,id:mp-12814} |
| RD_603119797470_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3FeO8,spaceGroup:P4_32_12,id:mp-777396} |
| RD_603143246956_000 | computation | AlMg in AFLOW crystal prototype A12B17_cI58_217_g_acg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 0} |
| RD_603175878845_000 | computation | Reference Data From Materials Project: {formula:Li2VF4,spaceGroup:P2_1/c,id:mp-764712} |
| RD_603206241317_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_183535369198_000 and ClusterEnergyAndForces_7atom_Si__TE_183535369198_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_603209338427_000 | computation | Reference Data From Materials Project: {formula:K2Co2(MoO4)3,spaceGroup:P2_1/c,id:mp-705306} |
| RD_603221622530_000 | computation | Reference Data From Materials Project: {formula:VSb2O5,spaceGroup:Pbnm,id:mp-622171} |
| RD_603231792913_000 | experiment | Experimental data collected from reference material at the University of Minnesota. excess Tl |
| RD_603234935246_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:C2/c,id:mp-541338} |
| RD_603246871997_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(PO4)2,spaceGroup:P2_1,id:mp-697774} |
| RD_603263330523_000 | computation | Reference Data From Materials Project: {formula:RbAg4I5,spaceGroup:P1,id:mp-676813} |
| RD_603290473770_000 | computation | Reference Data From Materials Project: {formula:HfPbO3,spaceGroup:Pm-3m,id:mp-22535} |
| RD_603291955707_000 | computation | Reference Data From Materials Project: {formula:Cs2SeCl6,spaceGroup:Fm-3m,id:mp-27830} |
| RD_603315256062_000 | computation | Reference Data From Materials Project: {formula:LiY2Al,spaceGroup:Fm-3m,id:mp-862555} |
| RD_603323420071_000 | computation | Reference Data From Materials Project: {formula:Re3Pt,spaceGroup:P6_3/mmc,id:mp-862589} |
| RD_603325157766_000 | computation | Reference Data From Materials Project: {formula:LiFe(GeO3)2,spaceGroup:C2/c,id:mp-24979} |
| RD_603331591101_000 | computation | Reference Data From Materials Project: {formula:Mn5Si3,spaceGroup:P6_3/mcm,id:mp-1111} |
| RD_603358443664_000 | computation | Reference Data From Materials Project: {formula:BaPrO3,spaceGroup:Pm-3m,id:mp-4783} |
| RD_603362756957_000 | computation | Reference Data From Materials Project: {formula:Li7V3P8O29,spaceGroup:P1,id:mp-761625} |
| RD_603367263344_000 | computation | Reference Data From Materials Project: {formula:CuSb2H12(O3F4)2,spaceGroup:P2_1/c,id:mp-553890} |
| RD_603384423103_000 | computation | Reference Data From Materials Project: {formula:P2WO8,spaceGroup:Pmcn,id:mp-624769} |
| RD_603389124760_000 | computation | Reference Data From Materials Project: {formula:Na2CoPCO7,spaceGroup:P2_1/m,id:mp-770988} |
| RD_603403709311_000 | computation | Reference Data From Materials Project: {formula:SrLiNiF6,spaceGroup:P-31c,id:mp-559663} |
| RD_603421715831_000 | computation | Reference Data From Materials Project: {formula:BeRh,spaceGroup:Pm-3m,id:mp-11276} |
| RD_603423313056_000 | computation | Reference Data From Materials Project: {formula:Ag5CF4,spaceGroup:P-4,id:mp-29536} |
| RD_603424465726_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)4,spaceGroup:P2_1/c,id:mp-762578} |
| RD_603459504146_000 | computation | Reference Data From Materials Project: {formula:Mn(CO3)2,spaceGroup:P2_1/c,id:mp-762239} |
| RD_603472719516_000 | computation | Reference Data From Materials Project: {formula:BaCdBi2,spaceGroup:I4/mmm,id:mp-30426} |
| RD_603483549011_000 | computation | Reference Data From Materials Project: {formula:Li3V(Si2O5)3,spaceGroup:Pmcn,id:mp-761583} |
| RD_603494723961_000 | computation | Reference Data From Materials Project: {formula:SrZrO3,spaceGroup:Pm-3m,id:mp-613402} |
| RD_603515412823_000 | computation | Reference Data From Materials Project: {formula:RbVCl3,spaceGroup:P6_3/mmc,id:mp-23319} |
| RD_603536112274_000 | computation | Reference Data From Materials Project: {formula:Nb2C,spaceGroup:P-3m1,id:mp-2318} |
| RD_603538850151_000 | computation | Reference Data From Materials Project: {formula:Li(CoO2)2,spaceGroup:Fd-3m,id:mp-25471} |
| RD_603549271240_000 | computation | Reference Data From Materials Project: {formula:HfMoP,spaceGroup:P-62m,id:mp-7032} |
| RD_603549931794_000 | computation | Reference Data From Materials Project: {formula:Li3As,spaceGroup:P6_3/mmc,id:mp-757} |
| RD_603555899928_000 | computation | Reference Data From Materials Project: {formula:LaDyO3,spaceGroup:Pna2_1,id:mp-756272} |
| RD_603568253828_000 | computation | Reference Data From Materials Project: {formula:LiV4O5F7,spaceGroup:P1,id:mp-776647} |
| RD_603574815350_000 | computation | Reference Data From Materials Project: {formula:La3Ir3O11,spaceGroup:Pn3,id:mp-9612} |
| RD_603583993018_000 | computation | Reference Data From Materials Project: {formula:Nd3SeBrN2,spaceGroup:Pmcn,id:mp-605821} |
| RD_603630713104_000 | computation | Reference Data From Materials Project: {formula:Na3Sm17Si12(O25F)2,spaceGroup:P3,id:mp-677015} |
| RD_603635681271_000 | computation | Reference Data From Materials Project: {formula:SrCo2Te3(ClO4)2,spaceGroup:P2_1/c,id:mp-646431} |
| RD_603649474467_000 | computation | Reference Data From Materials Project: {formula:Ca3Zn3(TeO6)2,spaceGroup:I4_132,id:mp-555961} |
| RD_603652572994_000 | computation | Reference Data From Materials Project: {formula:Bi2Ru3(CO)9,spaceGroup:P-1,id:mp-652711} |
| RD_603659634736_000 | computation | Reference Data From Materials Project: {formula:Y2AgRu,spaceGroup:Fm-3m,id:mp-865561} |
| RD_603693948862_000 | computation | Reference Data From Materials Project: {formula:RbFeO2,spaceGroup:C2/c,id:mp-770315} |
| RD_603705982458_000 | computation | Reference Data From Materials Project: {formula:Cu(IO3)2,spaceGroup:P2_1,id:mp-27234} |
| RD_603706980992_000 | computation | C in AFLOW crystal prototype A_hP4_194_f (Lonsdaleite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_603719684724_000 | computation | Reference Data From Materials Project: {formula:Ba3LiN,spaceGroup:P6_3/mmc,id:mp-13288} |
| RD_603729471481_000 | computation | Reference Data From Materials Project: {formula:TiTc,spaceGroup:Pm-3m,id:mp-11573} |
| RD_603733641786_000 | computation | Reference Data From Materials Project: {formula:LiSmHg2,spaceGroup:Fm-3m,id:mp-865812} |
| RD_603746337764_000 | computation | Reference Data From Materials Project: {formula:BaPrO3,spaceGroup:Imma,id:mp-6909} |
| RD_603759687829_000 | computation | Reference Data From Materials Project: {formula:Ag9(PbO3)4,spaceGroup:P2_1/c,id:mp-675327} |
| RD_603781948115_000 | computation | Reference Data From Materials Project: {formula:Rb2CoH12(SeO7)2,spaceGroup:P2_1/c,id:mp-633474} |
| RD_603794396811_000 | computation | Reference Data From Materials Project: {formula:K2LuZr(PO4)3,spaceGroup:P2_13,id:mp-677250} |
| RD_603802746507_000 | computation | Reference Data From Materials Project: {formula:Yb3SiO,spaceGroup:Imma,id:mp-865782} |
| RD_603829459567_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_169154663648_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_169154663648_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_603840627050_000 | computation | Reference Data From Materials Project: {formula:Mn9CdO10,spaceGroup:C2/m,id:mp-767998} |
| RD_603844136993_000 | computation | Reference Data From Materials Project: {formula:Li3NiO2F,spaceGroup:Pnnm,id:mp-765537} |
| RD_603844261104_000 | computation | Reference Data From Materials Project: {formula:Li8ZrO6,spaceGroup:P6_3cm,id:mp-770648} |
| RD_603869361236_000 | computation | Reference Data From Materials Project: {formula:SrAl9Co2,spaceGroup:P6/mmm,id:mp-16491} |
| RD_603871120585_000 | computation | Reference Data From Materials Project: {formula:MnBiAsO5,spaceGroup:P-1,id:mp-565979} |
| RD_603905454584_000 | computation | Reference Data From Materials Project: {formula:Li10Ge(PS6)2,spaceGroup:P4_2mc,id:mp-696128} |
| RD_603908999313_000 | computation | Reference Data From Materials Project: {formula:Cs2ReCl6,spaceGroup:Fm-3m,id:mp-567942} |
| RD_603925056010_000 | computation | Reference Data From Materials Project: {formula:LiMgSbPt,spaceGroup:F-43m,id:mp-571584} |
| RD_603946872500_000 | computation | Reference Data From Materials Project: {formula:Be3Cd4Si3SO12,spaceGroup:P-43n,id:mp-17493} |
| RD_603946928355_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:P2_1/c,id:mp-767617} |
| RD_603958431887_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Pbnm,id:mp-758828} |
| RD_603965155842_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_603974217468_000 | computation | Pt in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_604001648256_000 | computation | Reference Data From Materials Project: {formula:SrGaCu2,spaceGroup:R-3m,id:mp-30580} |
| RD_604002538265_000 | computation | Reference Data From Materials Project: {formula:CsDyO2,spaceGroup:P6_3/mmc,id:mp-754138} |
| RD_604023012601_000 | computation | Reference Data From Materials Project: {formula:LiPdW2,spaceGroup:Fm-3m,id:mp-631333} |
| RD_604034352644_000 | computation | Reference Data From Materials Project: {formula:Gd2O3,spaceGroup:P-3m1,id:mp-20470} |
| RD_604037790480_000 | computation | Reference Data From Materials Project: {formula:Ti19O30,spaceGroup:P1,id:mp-760075} |
| RD_604043490187_000 | computation | Reference Data From Materials Project: {formula:Li2S,spaceGroup:P6_3/mmc,id:mp-557142} |
| RD_604043611887_000 | computation | Reference Data From Materials Project: {formula:Li3V3(BO5)2,spaceGroup:P2_1,id:mp-770155} |
| RD_604050945987_000 | computation | Reference Data From Materials Project: {formula:Mn3FeO8,spaceGroup:P6_3mc,id:mp-773229} |
| RD_604050983982_000 | computation | Reference Data From Materials Project: {formula:BaSi4O9,spaceGroup:P-6c2,id:mp-9478} |
| RD_604054453750_000 | computation | Reference Data From Materials Project: {formula:La3TiSb5,spaceGroup:P6_3/mcm,id:mp-9333} |
| RD_604061297221_000 | computation | Reference Data From Materials Project: {formula:Ba6Ru3(ClO6)2,spaceGroup:P-3m1,id:mp-558595} |
| RD_604078207665_000 | computation | Reference Data From Materials Project: {formula:Li8Mn3Fe5(BO3)8,spaceGroup:P1,id:mp-779805} |
| RD_604086390703_000 | computation | Reference Data From Materials Project: {formula:Dy3Co6Sn5,spaceGroup:Immm,id:mp-20703} |
| RD_604098827899_000 | computation | Reference Data From Materials Project: {formula:V6PbO15,spaceGroup:P2_1/c,id:mp-766653} |
| RD_604109831778_000 | computation | ClNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_604127540395_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pmnb,id:mp-777038} |
| RD_604162719530_000 | computation | Reference Data From Materials Project: {formula:YMgAl,spaceGroup:P-62m,id:mp-13090} |
| RD_604172682060_000 | computation | Reference Data From Materials Project: {formula:DyGaO3,spaceGroup:P6_3cm,id:mp-769015} |
| RD_604182606106_000 | computation | Reference Data From Materials Project: {formula:Li2TiMnO4,spaceGroup:I-4m2,id:mp-782698} |
| RD_604185891051_000 | computation | Reference Data From Materials Project: {formula:UAsH9O10,spaceGroup:P-1,id:mp-707182} |
| RD_604197853156_000 | computation | Reference Data From Materials Project: {formula:Fe3OF5,spaceGroup:Pn2_1m,id:mp-780496} |
| RD_604197916516_000 | computation | Reference Data From Materials Project: {formula:Li3CrPCO7,spaceGroup:P2_1/c,id:mp-767898} |
| RD_604200717066_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_604206917994_000 | computation | Reference Data From Materials Project: {formula:EuRh2,spaceGroup:Fd-3m,id:mp-623827} |
| RD_604208836382_000 | computation | Reference Data From Materials Project: {formula:Li4VP2(O4F)2,spaceGroup:Pc,id:mp-782668} |
| RD_604214265445_000 | computation | Reference Data From Materials Project: {formula:H12WN3(OF)3,spaceGroup:P1,id:mp-743584} |
| RD_604233698197_000 | computation | Reference Data From Materials Project: {formula:KBaB5O9,spaceGroup:P2_1/c,id:mp-557420} |
| RD_604263712364_000 | computation | Reference Data From Materials Project: {formula:Li2Cu2F7,spaceGroup:Pna2_1,id:mp-760304} |
| RD_604272375139_000 | computation | Reference Data From Materials Project: {formula:LuAs,spaceGroup:Fm-3m,id:mp-2017} |
| RD_604289397837_000 | computation | Reference Data From Materials Project: {formula:TlCuSe2,spaceGroup:I-42d,id:mp-14090} |
| RD_604323494841_000 | computation | Reference Data From Materials Project: {formula:TiFe3Ni2(PO4)6,spaceGroup:R3,id:mp-775984} |
| RD_604332072366_000 | computation | Reference Data From Materials Project: {formula:La5Cu5O13,spaceGroup:P2/m,id:mp-753437} |
| RD_604382027689_000 | computation | Reference Data From Materials Project: {formula:SbAsPd5,spaceGroup:Fd-3m,id:mp-541021} |
| RD_604397062045_000 | computation | Reference Data From Materials Project: {formula:HBr,spaceGroup:Fm-3m,id:mp-23903} |
| RD_604402829872_000 | computation | Reference Data From Materials Project: {formula:NdZnRh,spaceGroup:Pmnb,id:mp-607721} |
| RD_604404619544_000 | computation | Reference Data From Materials Project: {formula:Hf3N2O3,spaceGroup:Cm,id:mp-761033} |
| RD_604409577287_000 | computation | Reference Data From Materials Project: {formula:Eu2C(NCl)2,spaceGroup:C2/m,id:mp-582618} |
| RD_604429602400_000 | computation | Reference Data From Materials Project: {formula:La2SO6,spaceGroup:C2/c,id:mp-4078} |
| RD_604443914313_000 | computation | Reference Data From Materials Project: {formula:Na7Ti11O24,spaceGroup:C2/m,id:mp-759333} |
| RD_604449122778_000 | computation | Reference Data From Materials Project: {formula:ErSn3,spaceGroup:Pm-3m,id:mp-11372} |
| RD_604464729716_000 | computation | Reference Data From Materials Project: {formula:Li3CuF6,spaceGroup:P2_1/c,id:mp-759901} |
| RD_604466028596_000 | computation | Reference Data From Materials Project: {formula:YbH2,spaceGroup:P6_3/mmc,id:mp-632667} |
| RD_604474794466_000 | computation | Reference Data From Materials Project: {formula:Na7Li3V10O30,spaceGroup:P1,id:mp-777414} |
| RD_604478425209_000 | computation | Reference Data From Materials Project: {formula:Ti2RePt,spaceGroup:Fm-3m,id:mp-865877} |
| RD_604484460633_000 | computation | Reference Data From Materials Project: {formula:Sr3MoN4,spaceGroup:C2/c,id:mp-570046} |
| RD_604484882491_000 | computation | Reference Data From Materials Project: {formula:TlGaO3,spaceGroup:Pbnm,id:mp-756909} |
| RD_604487251447_000 | computation | Reference Data From Materials Project: {formula:CaCuSb,spaceGroup:P6_3/mmc,id:mp-5910} |
| RD_604492169621_000 | computation | Reference Data From Materials Project: {formula:TbRh,spaceGroup:Pm-3m,id:mp-11561} |
| RD_604500713159_000 | computation | Reference Data From Materials Project: {formula:Ti4As3,spaceGroup:I-43d,id:mp-567082} |
| RD_604533785819_000 | computation | Reference Data From Materials Project: {formula:Ho2Pd2Pb,spaceGroup:P4/mbm,id:mp-31089} |
| RD_604586550803_000 | computation | Reference Data From Materials Project: {formula:AlVPt,spaceGroup:F-43m,id:mp-961668} |
| RD_604591287180_000 | computation | Reference Data From Materials Project: {formula:SnPd,spaceGroup:Pmnb,id:mp-2369} |
| RD_604620557083_000 | computation | Reference Data From Materials Project: {formula:Li4Fe5Sn3O16,spaceGroup:P1,id:mp-769745} |
| RD_604635032964_000 | computation | Reference Data From Materials Project: {formula:TaMn2Al,spaceGroup:Fm-3m,id:mp-867120} |
| RD_604649056556_000 | computation | Reference Data From Materials Project: {formula:ScSbPd,spaceGroup:F-43m,id:mp-569779} |
| RD_604650285139_000 | computation | Pb in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_604663517871_000 | computation | Reference Data From Materials Project: {formula:Li6MnFe5(BO3)6,spaceGroup:Pm,id:mp-779877} |
| RD_604671210665_000 | computation | Reference Data From Materials Project: {formula:Hf2FeOs,spaceGroup:Fm-3m,id:mp-865179} |
| RD_604676770484_000 | computation | Reference Data From Materials Project: {formula:HoInPt,spaceGroup:P-62m,id:mp-21290} |
| RD_604715289043_000 | computation | Reference Data From Materials Project: {formula:Hf(PS3)2,spaceGroup:Fd2d,id:mp-14444} |
| RD_604721139523_000 | computation | Reference Data From Materials Project: {formula:ZrCoBi,spaceGroup:F-43m,id:mp-31451} |
| RD_604734312884_000 | computation | Reference Data From Materials Project: {formula:La(ClO4)3,spaceGroup:R3c,id:mp-780362} |
| RD_604735017692_000 | computation | Reference Data From Materials Project: {formula:CaTl3,spaceGroup:Pm-3m,id:mp-526} |
| RD_604765740490_000 | computation | Reference Data From Materials Project: {formula:Lu(BRu)4,spaceGroup:I4_1/acd,id:mp-568184} |
| RD_604799224953_000 | computation | Reference Data From Materials Project: {formula:NaSbS2,spaceGroup:C2/m,id:mp-557179} |
| RD_604809918170_000 | computation | Reference Data From Materials Project: {formula:Fe3Ge,spaceGroup:Pm-3m,id:mp-20344} |
| RD_604811745693_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:P1,id:mp-782820} |
| RD_604855321791_000 | computation | Reference Data From Materials Project: {formula:FeS3(NCl2)2,spaceGroup:P2_1/c,id:mp-556297} |
| RD_604894459659_000 | computation | Reference Data From Materials Project: {formula:NaSbO2,spaceGroup:Pbca,id:mp-850814} |
| RD_604906218554_000 | computation | Reference Data From Materials Project: {formula:SnRuW,spaceGroup:F-43m,id:mp-631387} |
| RD_604909209380_000 | computation | Reference Data From Materials Project: {formula:PaSi3,spaceGroup:Pm-3m,id:mp-862820} |
| RD_604955050958_000 | computation | Reference Data From Materials Project: {formula:BaCu6(GeS4)2,spaceGroup:Pbcm,id:mp-556714} |
| RD_604989710549_000 | computation | Reference Data From Materials Project: {formula:Ho5Pb3,spaceGroup:P6_3/mcm,id:mp-30730} |
| RD_605003826090_000 | computation | Reference Data From Materials Project: {formula:Rb2NaMnF6,spaceGroup:I4/mmm,id:mp-558050} |
| RD_605017094796_000 | computation | In in AFLOW crystal prototype A_tI2_139_a (In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_605019089122_000 | computation | Reference Data From Materials Project: {formula:Na2FeO4,spaceGroup:Ccmm,id:mp-19044} |
| RD_605034199780_000 | computation | Reference Data From Materials Project: {formula:Ni3Sn4,spaceGroup:C2/m,id:mp-20174} |
| RD_605034203549_000 | computation | Reference Data From Materials Project: {formula:Ti(AlBr4)2,spaceGroup:Pnmn,id:mp-608551} |
| RD_605059838676_000 | computation | Reference Data From Materials Project: {formula:Li8TiFe7(PO4)12,spaceGroup:P1,id:mp-777217} |
| RD_605062346955_000 | computation | SeZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_605075983876_000 | computation | Reference Data From Materials Project: {formula:Yb2C3,spaceGroup:I-43d,id:mp-9546} |
| RD_605077675054_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ccmm,id:mp-639724} |
| RD_605092639983_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_605106691182_000 | computation | Reference Data From Materials Project: {formula:Mn3Cr2(SiO4)3,spaceGroup:Ia-3d,id:mp-19561} |
| RD_605113549542_000 | computation | Reference Data From Materials Project: {formula:Ca2AgPb,spaceGroup:Fm-3m,id:mp-864991} |
| RD_605124421794_000 | computation | Reference Data From Materials Project: {formula:Tb11CuSe16,spaceGroup:P2_122_1,id:mp-685414} |
| RD_605133446423_000 | computation | Reference Data From Materials Project: {formula:ScSi7Ir3,spaceGroup:R-3c,id:mp-13620} |
| RD_605140168192_000 | computation | Reference Data From Materials Project: {formula:MnTl2H2OF5,spaceGroup:Cmcm,id:mp-25541} |
| RD_605177773837_000 | computation | Reference Data From Materials Project: {formula:Na6S2O9,spaceGroup:Fm-3m,id:mp-16180} |
| RD_605184578516_000 | computation | Reference Data From Materials Project: {formula:BaLaMgTaO6,spaceGroup:F-43m,id:mp-40251} |
| RD_605191172403_000 | computation | CuN in AFLOW crystal prototype AB3_oP32_61_c_3c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_605210337779_000 | computation | Reference Data From Materials Project: {formula:TmZrRu2,spaceGroup:Fm-3m,id:mp-865277} |
| RD_605223589272_000 | computation | Reference Data From Materials Project: {formula:Li7Fe3(WO8)2,spaceGroup:Cm,id:mp-771510} |
| RD_605224208971_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_605235727469_000 | computation | Reference Data From Materials Project: {formula:Pu,spaceGroup:Im-3m,id:mp-107} |
| RD_605254234240_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:Pccn,id:mp-777951} |
| RD_605261668290_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:Cm,id:mp-849413} |
| RD_605281384365_000 | computation | Reference Data From Materials Project: {formula:Li14Mn9(P2O7)8,spaceGroup:P-1,id:mp-705402} |
| RD_605285668203_000 | computation | Reference Data From Materials Project: {formula:LiZnO2,spaceGroup:R-3m,id:mp-754344} |
| RD_605308664081_000 | computation | Reference Data From Materials Project: {formula:CeCuGe,spaceGroup:P6_3/mmc,id:mp-20766} |
| RD_605317144387_000 | computation | Reference Data From Materials Project: {formula:KRuO4,spaceGroup:I4_1/a,id:mp-14005} |
| RD_605336811228_000 | computation | Reference Data From Materials Project: {formula:AuC5(SCl)4,spaceGroup:C2/m,id:mp-652180} |
| RD_605380629147_000 | computation | Te in AFLOW crystal prototype A_hP3_152_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_605381168118_000 | computation | Reference Data From Materials Project: {formula:Eu3WO6,spaceGroup:Fm-3m,id:mp-770564} |
| RD_605424195883_000 | computation | Reference Data From Materials Project: {formula:K2SN2O5,spaceGroup:Pnma,id:mp-560434} |
| RD_605449778779_000 | computation | Reference Data From Materials Project: {formula:Pm2AgGe,spaceGroup:Fm-3m,id:mp-862979} |
| RD_605451680855_000 | computation | Reference Data From Materials Project: {formula:TiTe,spaceGroup:P6_3/mmc,id:mp-567832} |
| RD_605466018376_000 | computation | CSi 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_605490041757_000 | computation | Reference Data From Materials Project: {formula:Tb4C5,spaceGroup:Pmcb,id:mp-15237} |
| RD_605491598506_000 | computation | Reference Data From Materials Project: {formula:LiSn2(PO4)3,spaceGroup:Pbc2_1,id:mp-773129} |
| RD_605500145649_000 | computation | Reference Data From Materials Project: {formula:Nb12TlTe16,spaceGroup:P-6,id:mp-685216} |
| RD_605508117232_000 | computation | Reference Data From Materials Project: {formula:LiMo2P2O11,spaceGroup:P2_1/m,id:mp-32102} |
| RD_605509784357_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P1,id:mp-770165} |
| RD_605512740342_000 | computation | Reference Data From Materials Project: {formula:Mn3V6(FeO6)4,spaceGroup:P-1,id:mp-567051} |
| RD_605514006797_000 | computation | Reference Data From Materials Project: {formula:LiVCrP2(O4F)2,spaceGroup:P-1,id:mp-767689} |
| RD_605522914592_000 | computation | Reference Data From Materials Project: {formula:Fe2O3,spaceGroup:P3,id:mp-716814} |
| RD_605529978693_000 | computation | Reference Data From Materials Project: {formula:NdMg2Ag,spaceGroup:Fm-3m,id:mp-644504} |
| RD_605535317072_000 | computation | Reference Data From Materials Project: {formula:Cs2RuO4,spaceGroup:Pmnb,id:mp-17546} |
| RD_605537383255_000 | computation | Reference Data From Materials Project: {formula:PS2N3Cl2(OF)2,spaceGroup:P2_1/c,id:mp-558888} |
| RD_605538409704_000 | computation | Reference Data From Materials Project: {formula:Li9Cr5(SiO8)2,spaceGroup:P2/m,id:mp-761419} |
| RD_605542762260_000 | computation | Reference Data From Materials Project: {formula:Na3Ca2TaO6,spaceGroup:Fddd,id:mp-18480} |
| RD_605564379929_000 | computation | MgNd in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_605572194735_000 | computation | Reference Data From Materials Project: {formula:Li4Sn(PO3)6,spaceGroup:C2/c,id:mp-758031} |
| RD_605574297200_000 | computation | Reference Data From Materials Project: {formula:MoH17C5(NO)4,spaceGroup:P1,id:mp-705911} |
| RD_605574565891_000 | computation | Mo in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_605597620465_000 | computation | Reference Data From Materials Project: {formula:KIO3,spaceGroup:P1,id:mp-23487} |
| RD_605598371461_000 | computation | Reference Data From Materials Project: {formula:Ti3AlC,spaceGroup:Pm-3m,id:mp-3271} |
| RD_605653247397_000 | computation | Reference Data From Materials Project: {formula:Sr3(AlSn)2,spaceGroup:Immm,id:mp-7376} |
| RD_605653709808_000 | computation | Reference Data From Materials Project: {formula:K2Ho4Cu4S9,spaceGroup:Cm,id:mp-680679} |
| RD_605694052618_000 | computation | Reference Data From Materials Project: {formula:LiV6O7F5,spaceGroup:P1,id:mp-777527} |
| RD_605700297041_000 | computation | Reference Data From Materials Project: {formula:NdCoGe,spaceGroup:P4/nmm,id:mp-20531} |
| RD_605701479532_000 | computation | Reference Data From Materials Project: {formula:CsCu3O2,spaceGroup:P-3m1,id:mp-553303} |
| RD_605707882724_000 | computation | Reference Data From Materials Project: {formula:Bi2B2O7,spaceGroup:P-1,id:mp-768989} |
| RD_605708729668_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2SbO6,spaceGroup:Cmce,id:mp-775235} |
| RD_605712387621_000 | computation | Reference Data From Materials Project: {formula:Bi(PO3)4,spaceGroup:P2_1/c,id:mp-673020} |
| RD_605717249111_000 | computation | Reference Data From Materials Project: {formula:LaMg3,spaceGroup:Fm-3m,id:mp-2306} |
| RD_605728469659_000 | computation | Reference Data From Materials Project: {formula:VOF3,spaceGroup:C2,id:mp-764285} |
| RD_605732218190_000 | computation | Reference Data From Materials Project: {formula:KB5O8,spaceGroup:Pbca,id:mp-667471} |
| RD_605734480145_000 | computation | Reference Data From Materials Project: {formula:Mn2Cr3O12,spaceGroup:Pbcn,id:mp-773795} |
| RD_605758849419_000 | computation | Reference Data From Materials Project: {formula:ZnSe,spaceGroup:P4/nmm,id:mp-569679} |
| RD_605794025797_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P-1,id:mp-780816} |
| RD_605801758182_000 | computation | Reference Data From Materials Project: {formula:Li3Sb2(PO4)3,spaceGroup:C2/c,id:mp-759128} |
| RD_605826930557_000 | computation | Reference Data From Materials Project: {formula:Li8(FeO2)5,spaceGroup:P-1,id:mp-763581} |
| RD_605831246882_000 | computation | Reference Data From Materials Project: {formula:CeSiBO5,spaceGroup:P3_1,id:mp-22225} |
| RD_605850031924_000 | computation | Reference Data From Materials Project: {formula:Cr4As3,spaceGroup:C2/m,id:mp-28704} |
| RD_605861213445_000 | computation | Reference Data From Materials Project: {formula:YHSe,spaceGroup:P-6m2,id:mp-28797} |
| RD_605878456609_000 | computation | Reference Data From Materials Project: {formula:Tb2KCuS4,spaceGroup:Cmcm,id:mp-11605} |
| RD_605906563926_000 | computation | Reference Data From Materials Project: {formula:Rb(WO3)3,spaceGroup:P2/m,id:mp-19617} |
| RD_605907044632_000 | computation | Reference Data From Materials Project: {formula:TiFe2,spaceGroup:P6_3/mmc,id:mp-2454} |
| RD_605917231755_000 | computation | Reference Data From Materials Project: {formula:NaMnCrF6,spaceGroup:P321,id:mp-554827} |
| RD_605922191763_000 | computation | Reference Data From Materials Project: {formula:Mg(ReO4)2,spaceGroup:P31m,id:mp-768770} |
| RD_605928096886_000 | computation | Reference Data From Materials Project: {formula:Li3V(BO2)5,spaceGroup:P-1,id:mp-770344} |
| RD_605934523951_000 | computation | Reference Data From Materials Project: {formula:U(FeP)2,spaceGroup:I4/mmm,id:mp-570631} |
| RD_605935233935_000 | computation | Reference Data From Materials Project: {formula:Cs2PrO3,spaceGroup:Cmc2_1,id:mp-7646} |
| RD_605951587122_000 | computation | Reference Data From Materials Project: {formula:NdLuSe3,spaceGroup:Cmcm,id:mp-13327} |
| RD_605970535618_000 | computation | Reference Data From Materials Project: {formula:Fe3N,spaceGroup:P6_322,id:mp-1804} |
| RD_605972592357_000 | computation | Reference Data From Materials Project: {formula:Sr10Cu5Bi10O29,spaceGroup:C2,id:mp-652781} |
| RD_605973683428_000 | computation | Reference Data From Materials Project: {formula:Ca2B5H2ClO10,spaceGroup:P1,id:mp-721300} |
| RD_605974975558_000 | computation | Reference Data From Materials Project: {formula:Os(SeCl6)2,spaceGroup:Fd2d,id:mp-582444} |
| RD_605975968566_000 | computation | Reference Data From Materials Project: {formula:LiMn4P7O24,spaceGroup:P-1,id:mp-697807} |
| RD_605982628012_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:P6_3cm,id:mp-32662} |
| RD_605994425339_000 | computation | Reference Data From Materials Project: {formula:CsSnI3,spaceGroup:P4/mbm,id:mp-616378} |
| RD_605996067902_000 | computation | Reference Data From Materials Project: {formula:Dy3S4,spaceGroup:I-43d,id:mp-556095} |
| RD_606012525403_000 | computation | Reference Data From Materials Project: {formula:Na,spaceGroup:P6_3/mmc,id:mp-10172} |
| RD_606029097914_000 | computation | Reference Data From Materials Project: {formula:YbI2,spaceGroup:P-3m1,id:mp-570418} |
| RD_606036197660_000 | computation | Reference Data From Materials Project: {formula:DyFe2,spaceGroup:Fd-3m,id:mp-1757} |
| RD_606045625664_000 | computation | Reference Data From Materials Project: {formula:Cr(PO3)4,spaceGroup:Pbcn,id:mp-704231} |
| RD_606050262492_000 | computation | Reference Data From Materials Project: {formula:Cs3BP2,spaceGroup:C2/c,id:mp-9675} |
| RD_606063402073_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_551988366782_000 and ClusterEnergyAndForces_6atom_Si__TE_551988366782_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_606092786945_000 | computation | Reference Data From Materials Project: {formula:Li4Cr(WO4)3,spaceGroup:P1,id:mp-778824} |
| RD_606109943767_000 | computation | Reference Data From Materials Project: {formula:PaIn3,spaceGroup:Pm-3m,id:mp-861987} |
| RD_606152069478_000 | computation | Reference Data From Materials Project: {formula:Li3Cu3(PO4)2,spaceGroup:P1,id:mp-780237} |
| RD_606160252373_000 | computation | Reference Data From Materials Project: {formula:Be2RuPt,spaceGroup:Fm-3m,id:mp-865021} |
| RD_606200994279_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Mn3V3O16,spaceGroup:P1,id:mp-770623} |
| RD_606219638788_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Cc,id:mp-758192} |
| RD_606226955371_000 | computation | Reference Data From Materials Project: {formula:TiMn2Al,spaceGroup:Fm-3m,id:mp-865531} |
| RD_606236810347_000 | computation | Reference Data From Materials Project: {formula:Li(CoO2)2,spaceGroup:Pnmm,id:mp-769847} |
| RD_606273759073_000 | computation | Reference Data From Materials Project: {formula:Na3AlH10C6O17,spaceGroup:C2/c,id:mp-698350} |
| RD_606274489517_000 | computation | Reference Data From Materials Project: {formula:Na3Li4Th6F31,spaceGroup:P3c1,id:mp-558769} |
| RD_606283240457_000 | computation | Reference Data From Materials Project: {formula:NaMo2(PO4)3,spaceGroup:R-3c,id:mp-558161} |
| RD_606302888080_000 | computation | Reference Data From Materials Project: {formula:HoI3,spaceGroup:P6_3/mmc,id:mp-864657} |
| RD_606315076842_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Mn2V3O16,spaceGroup:P1,id:mp-773707} |
| RD_606316192872_000 | computation | Reference Data From Materials Project: {formula:RbLiO,spaceGroup:Pmnb,id:mp-28545} |
| RD_606341058708_000 | computation | Reference Data From Materials Project: {formula:Na2Ge2O5,spaceGroup:Pbc2_1,id:mp-772842} |
| RD_606353700207_000 | computation | Cu 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_606366685586_000 | computation | Reference Data From Materials Project: {formula:HoBi2BrO4,spaceGroup:P4/mmm,id:mp-546625} |
| RD_606384530915_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-557175} |
| RD_606388525406_000 | computation | Reference Data From Materials Project: {formula:SmIn3,spaceGroup:Pm-3m,id:mp-19977} |
| RD_606396654872_000 | computation | Reference Data From Materials Project: {formula:NaMn2O4,spaceGroup:Cmcm,id:mp-774174} |
| RD_606402045377_000 | computation | Reference Data From Materials Project: {formula:Na2RuO3,spaceGroup:C2/m,id:mp-37255} |
| RD_606404520715_000 | computation | Reference Data From Materials Project: {formula:Pr2Se3,spaceGroup:I-42d,id:mp-32689} |
| RD_606412385946_000 | computation | Reference Data From Materials Project: {formula:ZrZn,spaceGroup:Fm-3m,id:mp-614444} |
| RD_606415011117_000 | computation | Reference Data From Materials Project: {formula:BaCaSiO4,spaceGroup:P6_3mc,id:mp-561050} |
| RD_606416411875_000 | computation | Reference Data From Materials Project: {formula:H4SO5,spaceGroup:P2_1/c,id:mp-29095} |
| RD_606423251245_000 | computation | ClRb 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_606459568591_000 | computation | Reference Data From Materials Project: {formula:TmCd2,spaceGroup:P6/mmm,id:mp-11311} |
| RD_606521499698_000 | computation | Reference Data From Materials Project: {formula:Pb2Se(NO4)2,spaceGroup:Pm2_1n,id:mp-615850} |
| RD_606532016670_000 | computation | Reference Data From Materials Project: {formula:Na2B8O13,spaceGroup:P2_1/c,id:mp-542300} |
| RD_606545874868_000 | computation | Reference Data From Materials Project: {formula:Li10Sn(PO6)2,spaceGroup:P1,id:mp-721238} |
| RD_606574162783_000 | computation | Reference Data From Materials Project: {formula:Yb4As6Rh7,spaceGroup:Im-3m,id:mp-22062} |
| RD_606575519387_000 | computation | Reference Data From Materials Project: {formula:CuTcBi,spaceGroup:F-43m,id:mp-631463} |
| RD_606586990467_000 | computation | Reference Data From Materials Project: {formula:PbSO3,spaceGroup:P2_1/m,id:mp-21190} |
| RD_606588983136_000 | computation | Reference Data From Materials Project: {formula:YCdPd2,spaceGroup:Fm-3m,id:mp-865520} |
| RD_606593147603_000 | computation | Reference Data From Materials Project: {formula:Na6CaZr(SiO3)6,spaceGroup:R3c,id:mp-695056} |
| RD_606611598212_000 | computation | Reference Data From Materials Project: {formula:ThB2Ir3,spaceGroup:P6/mmm,id:mp-10115} |
| RD_606625343451_000 | computation | Reference Data From Materials Project: {formula:Hg(Mo3S4)2,spaceGroup:R-3,id:mp-675647} |
| RD_606635307163_000 | computation | Reference Data From Materials Project: {formula:Sr7Au3,spaceGroup:P6_3mc,id:mp-30422} |
| RD_606640638773_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3(FeO4)3,spaceGroup:P-1,id:mp-762695} |
| RD_606663604648_000 | computation | Reference Data From Materials Project: {formula:NbV3O10,spaceGroup:P-4m2,id:mp-776661} |
| RD_606687201686_000 | computation | Reference Data From Materials Project: {formula:CuAs2Pb6Cl7O6,spaceGroup:R3,id:mp-677164} |
| RD_606725441605_000 | computation | Reference Data From Materials Project: {formula:Ca(H8O5)2,spaceGroup:P1,id:mp-626562} |
| RD_606730225996_000 | computation | Reference Data From Materials Project: {formula:Ge2(WO3)9,spaceGroup:C2/m,id:mp-767690} |
| RD_606734858911_000 | computation | Reference Data From Materials Project: {formula:Ce4Sn25Pt12,spaceGroup:Im3,id:mp-640776} |
| RD_606743515980_000 | computation | Reference Data From Materials Project: {formula:ThNi2,spaceGroup:P6/mmm,id:mp-220} |
| RD_606750257852_000 | computation | Reference Data From Materials Project: {formula:Ag5GeO4,spaceGroup:P2_1/c,id:mp-5563} |
| RD_606757086362_000 | computation | Reference Data From Materials Project: {formula:Li3Cu3(PO4)2,spaceGroup:P1,id:mp-780321} |
| RD_606763084155_000 | computation | Reference Data From Materials Project: {formula:Ti4Cr3(PO4)6,spaceGroup:P-1,id:mp-566528} |
| RD_606765035979_000 | computation | Reference Data From Materials Project: {formula:K2Ti(SiO3)3,spaceGroup:P6_3/m,id:mp-6810} |
| RD_606800034029_000 | computation | Reference Data From Materials Project: {formula:Ga(PO3)3,spaceGroup:Cc,id:mp-15560} |
| RD_606813190844_000 | computation | Reference Data From Materials Project: {formula:Ba2PrIrO6,spaceGroup:Fm-3m,id:mp-6135} |
| RD_606819393305_000 | computation | Reference Data From Materials Project: {formula:Np(SiRu)2,spaceGroup:I4/mmm,id:mp-3106} |
| RD_606819576483_000 | computation | Reference Data From Materials Project: {formula:BaNiF6,spaceGroup:R-3m,id:mp-613910} |
| RD_606821591316_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_621596676586_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_621596676586_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_606835235965_000 | computation | Reference Data From Materials Project: {formula:NaAu(SO4)2,spaceGroup:P2_1/c,id:mp-561190} |
| RD_606836384866_000 | computation | Reference Data From Materials Project: {formula:SnH4C2NO4F,spaceGroup:P2_1/c,id:mp-561270} |
| RD_606841859021_000 | computation | Reference Data From Materials Project: {formula:Li4Co5O9F,spaceGroup:P1,id:mp-849667} |
| RD_606846731027_000 | computation | Reference Data From Materials Project: {formula:Mn2F7,spaceGroup:C2/c,id:mp-765923} |
| RD_606846792483_000 | computation | Reference Data From Materials Project: {formula:TiF3,spaceGroup:R-3c,id:mp-562468} |