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_855637188676_000 | computation | Reference Data From Materials Project: {formula:Dy5Sn3,spaceGroup:P6_3/mcm,id:mp-30623} |
| RD_855680787135_000 | computation | Reference Data From Materials Project: {formula:Ba3YI9,spaceGroup:Pnma,id:mp-771922} |
| RD_855684929086_000 | computation | Reference Data From Materials Project: {formula:Li7PN4,spaceGroup:P-43n,id:mp-14712} |
| RD_855694166196_000 | computation | Reference Data From Materials Project: {formula:InGaSe2,spaceGroup:P4/ncc,id:mp-675525} |
| RD_855703015107_000 | computation | Reference Data From Materials Project: {formula:NaNd2OsO6,spaceGroup:P2_1/c,id:mp-22329} |
| RD_855726017382_000 | computation | Reference Data From Materials Project: {formula:Be(GaO2)2,spaceGroup:P2_1,id:mp-676950} |
| RD_855730521069_000 | computation | Reference Data From Materials Project: {formula:NbCoSn,spaceGroup:F-43m,id:mp-30560} |
| RD_855736733254_000 | computation | Reference Data From Materials Project: {formula:Hf5Sn3,spaceGroup:P6_3/mcm,id:mp-21104} |
| RD_855753473074_000 | computation | Reference Data From Materials Project: {formula:Si2H25C10N,spaceGroup:P2_1/c,id:mp-605056} |
| RD_855830801489_000 | computation | Reference Data From Materials Project: {formula:KBi(WO4)2,spaceGroup:C2/c,id:mp-510667} |
| RD_855842728657_000 | computation | Reference Data From Materials Project: {formula:Pr4Ga2O9,spaceGroup:P2_1/c,id:mp-15577} |
| RD_855846614925_000 | computation | Reference Data From Materials Project: {formula:CaSi2,spaceGroup:P-3m1,id:mp-8372} |
| RD_855849794473_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_855864619220_000 | computation | Reference Data From Materials Project: {formula:CdSb,spaceGroup:Pbca,id:mp-1321} |
| RD_855907762135_000 | computation | Reference Data From Materials Project: {formula:NdPb3,spaceGroup:Pm-3m,id:mp-20601} |
| RD_855934426440_000 | computation | Reference Data From Materials Project: {formula:GaSbCl6,spaceGroup:P2_1/c,id:mp-27735} |
| RD_856014858105_000 | computation | Reference Data From Materials Project: {formula:CaZn5,spaceGroup:P6/mmm,id:mp-1734} |
| RD_856017584163_000 | computation | Reference Data From Materials Project: {formula:LiAlNi2,spaceGroup:Fm-3m,id:mp-867812} |
| RD_856021668540_000 | computation | Reference Data From Materials Project: {formula:Rb3CO3F,spaceGroup:R-3c,id:mp-8774} |
| RD_856030892947_000 | computation | Reference Data From Materials Project: {formula:Ba2YBr7,spaceGroup:P2_1/c,id:mp-752620} |
| RD_856039400462_000 | computation | Reference Data From Materials Project: {formula:LiBi(PO3)4,spaceGroup:C2/m,id:mp-25959} |
| RD_856089217774_000 | computation | Reference Data From Materials Project: {formula:AlH18Ru(NF)6,spaceGroup:Pa3,id:mp-24135} |
| RD_856100352737_000 | computation | Reference Data From Materials Project: {formula:Li2Sn(BO3)2,spaceGroup:P1,id:mp-778397} |
| RD_856102617830_000 | computation | Reference Data From Materials Project: {formula:SrCa2I6,spaceGroup:Pbcn,id:mp-780396} |
| RD_856108723522_000 | computation | Reference Data From Materials Project: {formula:Na3CuO3,spaceGroup:P4_2/mnm,id:mp-761827} |
| RD_856113788116_000 | computation | BN in AFLOW crystal prototype AB_hP4_194_c_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_856144206172_000 | computation | Reference Data From Materials Project: {formula:Ba3PrRu2O9,spaceGroup:P6_3/mmc,id:mp-16821} |
| RD_856181992227_000 | computation | Reference Data From Materials Project: {formula:Pb4SeBr6,spaceGroup:Im2m,id:mp-655489} |
| RD_856221949643_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_856227572791_000 | computation | Reference Data From Materials Project: {formula:Si(CN2)2,spaceGroup:Pn-3m,id:mp-30160} |
| RD_856238027597_000 | computation | Reference Data From Materials Project: {formula:NaGaO2,spaceGroup:Pbca,id:mp-557154} |
| RD_856238278491_000 | computation | Reference Data From Materials Project: {formula:Nd6F17,spaceGroup:P3_2,id:mp-531687} |
| RD_856244520205_000 | computation | Reference Data From Materials Project: {formula:CuAgTe2,spaceGroup:Pmm2,id:mp-2977} |
| RD_856252056497_000 | computation | Reference Data From Materials Project: {formula:KSc(MoO4)2,spaceGroup:P-3m1,id:mp-18837} |
| RD_856262581032_000 | computation | Reference Data From Materials Project: {formula:ErAgGe,spaceGroup:P-62m,id:mp-570026} |
| RD_856273235110_000 | computation | Reference Data From Materials Project: {formula:NaCa2Al4H8C4ClO20,spaceGroup:P4/nmm,id:mp-698491} |
| RD_856277133293_000 | computation | Reference Data From Materials Project: {formula:HoGeIr,spaceGroup:Pmnb,id:mp-21073} |
| RD_856298804728_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Cr3(SbO8)2,spaceGroup:Cm,id:mp-762542} |
| RD_856307157885_000 | computation | Reference Data From Materials Project: {formula:Ba2MnReO6,spaceGroup:Fm-3m,id:mp-31899} |
| RD_856315384144_000 | computation | Reference Data From Materials Project: {formula:Na15S5Cl(O5F)4,spaceGroup:P31m,id:mp-554285} |
| RD_856342274350_000 | computation | Reference Data From Materials Project: {formula:EuZnSi,spaceGroup:P6_3/mmc,id:mp-21234} |
| RD_856359267444_000 | computation | OTi in AFLOW crystal prototype A17B9_aP52_2_17i_ac8i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_856375811087_000 | computation | Reference Data From Materials Project: {formula:V3O5F,spaceGroup:C2/m,id:mp-763338} |
| RD_856376746042_000 | computation | Reference Data From Materials Project: {formula:Ti4Ni(PO5)4,spaceGroup:P2_1/c,id:mp-767584} |
| RD_856392243845_000 | computation | Reference Data From Materials Project: {formula:LiHg,spaceGroup:Pm-3m,id:mp-2012} |
| RD_856411286908_000 | computation | Reference Data From Materials Project: {formula:Mn4Be3Ge3SO12,spaceGroup:P-43n,id:mp-25772} |
| RD_856413453013_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P6_3mc,id:mp-570089} |
| RD_856438675226_000 | computation | Reference Data From Materials Project: {formula:BaY3Br11,spaceGroup:Pbmm,id:mp-753942} |
| RD_856439465120_000 | computation | Reference Data From Materials Project: {formula:NdHO2,spaceGroup:P2_1,id:mp-625359} |
| RD_856445169480_000 | computation | Reference Data From Materials Project: {formula:Hf8FeTe6,spaceGroup:Pmnm,id:mp-623814} |
| RD_856457893692_000 | computation | Reference Data From Materials Project: {formula:Yb8LiGe13,spaceGroup:P2_1/c,id:mp-680614} |
| RD_856479828604_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2OF4,spaceGroup:Cmc2_1,id:mp-764564} |
| RD_856482008036_000 | computation | Reference Data From Materials Project: {formula:Ba2Si3Ni,spaceGroup:P-62m,id:mp-29819} |
| RD_856501717040_000 | computation | Reference Data From Materials Project: {formula:V3Fe2Sb(PO4)6,spaceGroup:R3,id:mp-775675} |
| RD_856510754237_000 | computation | Reference Data From Materials Project: {formula:Ca2P2H4O9,spaceGroup:P-1,id:mp-706426} |
| RD_856525098499_000 | computation | Reference Data From Materials Project: {formula:LiFe(CO3)2,spaceGroup:R-3,id:mp-768029} |
| RD_856538373406_000 | computation | Reference Data From Materials Project: {formula:K4TeP4(HO2)10,spaceGroup:C2/c,id:mp-720494} |
| RD_856542190694_000 | computation | Reference Data From Materials Project: {formula:Ta3AgO8,spaceGroup:Pmmn,id:mp-849326} |
| RD_856542994846_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-850953} |
| RD_856560964369_000 | computation | Reference Data From Materials Project: {formula:Al12Co4Cu,spaceGroup:C2/m,id:mp-17017} |
| RD_856561066027_000 | computation | Reference Data From Materials Project: {formula:PbI2,spaceGroup:P3m1,id:mp-567178} |
| RD_856562967373_000 | computation | Reference Data From Materials Project: {formula:MgPSe3,spaceGroup:R-3,id:mp-30943} |
| RD_856565297500_000 | computation | As in AFLOW crystal prototype A_tI4_139_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_856578391693_000 | computation | Reference Data From Materials Project: {formula:RhF5,spaceGroup:P2_1/c,id:mp-540622} |
| RD_856595727771_000 | computation | Reference Data From Materials Project: {formula:TiB2,spaceGroup:P6/mmm,id:mp-1145} |
| RD_856617115469_000 | computation | Reference Data From Materials Project: {formula:Li24Mn5Cr7O36,spaceGroup:P1,id:mp-770313} |
| RD_856628122034_000 | computation | Reference Data From Materials Project: {formula:GaAs,spaceGroup:Pa3,id:mp-15619} |
| RD_856640331484_000 | computation | Reference Data From Materials Project: {formula:CoHgC4(SeN)4,spaceGroup:I-4,id:mp-12422} |
| RD_856658861414_000 | computation | Reference Data From Materials Project: {formula:TiSi,spaceGroup:Pmcn,id:mp-7092} |
| RD_856660968071_000 | computation | Reference Data From Materials Project: {formula:Ca3(BO3)2,spaceGroup:R-3c,id:mp-3575} |
| RD_856662067928_000 | computation | Reference Data From Materials Project: {formula:LiCa2Tl,spaceGroup:Fm-3m,id:mp-867167} |
| RD_856666146130_000 | computation | Reference Data From Materials Project: {formula:SrLiVPO6,spaceGroup:P2_1/c,id:mp-763841} |
| RD_856667858233_000 | computation | Reference Data From Materials Project: {formula:ZnH2SO5,spaceGroup:C2/c,id:mp-643066} |
| RD_856685923232_000 | computation | Reference Data From Materials Project: {formula:LaCr2Si2C,spaceGroup:P4/mmm,id:mp-604153} |
| RD_856694090706_000 | computation | Reference Data From Materials Project: {formula:LiCrS2,spaceGroup:P-3m1,id:mp-4226} |
| RD_856719330020_000 | computation | Reference Data From Materials Project: {formula:KLi2FeO3,spaceGroup:Cc,id:mp-772421} |
| RD_856729742546_000 | computation | Reference Data From Materials Project: {formula:Hf2ZnRe,spaceGroup:Fm-3m,id:mp-866012} |
| RD_856733807709_000 | computation | Reference Data From Materials Project: {formula:Mn2Hg(CO)10,spaceGroup:P-1,id:mp-648164} |
| RD_856755470925_000 | computation | Reference Data From Materials Project: {formula:Na2Fe2O5,spaceGroup:I2cm,id:mp-764016} |
| RD_856766760485_000 | computation | Reference Data From Materials Project: {formula:ThGa3,spaceGroup:P6_3/mmc,id:mp-865450} |
| RD_856766960299_000 | computation | Reference Data From Materials Project: {formula:CoAsS,spaceGroup:P2_1/c,id:mp-3699} |
| RD_856776430754_000 | computation | Reference Data From Materials Project: {formula:CdCu2,spaceGroup:P6_3/mmc,id:mp-16775} |
| RD_856788845563_000 | computation | Reference Data From Materials Project: {formula:NiP2,spaceGroup:C2/c,id:mp-486} |
| RD_856788970296_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_856803433234_000 | computation | Reference Data From Materials Project: {formula:CdPt3,spaceGroup:Pm-3m,id:mp-866022} |
| RD_856807654868_000 | computation | Reference Data From Materials Project: {formula:Fe2O3,spaceGroup:Ia3,id:mp-686969} |
| RD_856810582903_000 | computation | Reference Data From Materials Project: {formula:Ba5Co5ClO13,spaceGroup:P6_3/mmc,id:mp-505813} |
| RD_856829080731_000 | computation | Reference Data From Materials Project: {formula:Li4FeCo3(PO4)4,spaceGroup:Pm,id:mp-863882} |
| RD_856850017043_000 | computation | Reference Data From Materials Project: {formula:MnH2(CO2)2,spaceGroup:Pnca,id:mp-566598} |
| RD_856852913445_000 | computation | Reference Data From Materials Project: {formula:Rh,spaceGroup:Fm-3m,id:mp-74} |
| RD_856856990601_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:Pbca,id:mp-761396} |
| RD_856858947608_000 | computation | Re 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_856867650782_000 | computation | Reference Data From Materials Project: {formula:Li2Te2O5,spaceGroup:P2_1/c,id:mp-27811} |
| RD_856886494255_000 | computation | Reference Data From Materials Project: {formula:MnNi,spaceGroup:Pm-3m,id:mp-11500} |
| RD_856892883165_000 | computation | Reference Data From Materials Project: {formula:Tb2Ge2O7,spaceGroup:P4_12_12,id:mp-14649} |
| RD_856903942120_000 | computation | Reference Data From Materials Project: {formula:Li11Co12(PO4)12,spaceGroup:P-1,id:mp-775324} |
| RD_856919728492_000 | computation | BH in AFLOW crystal prototype AB3_mP16_14_e_3e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_856924309029_000 | computation | Reference Data From Materials Project: {formula:USbRh,spaceGroup:F-43m,id:mp-10624} |
| RD_856925776835_000 | computation | Reference Data From Materials Project: {formula:Zn(GaTe2)2,spaceGroup:I-4,id:mp-15777} |
| RD_856926200105_000 | computation | Reference Data From Materials Project: {formula:La7Mo7O30,spaceGroup:R-3,id:mp-19436} |
| RD_856934937107_000 | computation | Reference Data From Materials Project: {formula:B3H7CO,spaceGroup:P1,id:mp-696308} |
| RD_856937353375_000 | computation | Reference Data From Materials Project: {formula:LiZn2Au,spaceGroup:Fm-3m,id:mp-867255} |
| RD_856937873949_000 | computation | Reference Data From Materials Project: {formula:Ba4Ta2TiZnO12,spaceGroup:I4_1/amd,id:mp-676665} |
| RD_856950213800_000 | computation | Reference Data From Materials Project: {formula:ZrBeCd,spaceGroup:F-43m,id:mp-631509} |
| RD_856959596425_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P1,id:mp-767881} |
| RD_856978898502_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(PO4)2,spaceGroup:P2_1/m,id:mp-773399} |
| RD_857011554315_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_857048662231_000 | computation | Reference Data From Materials Project: {formula:SrTaNO2,spaceGroup:Pc,id:mp-756088} |
| RD_857053022650_000 | computation | Reference Data From Materials Project: {formula:Li11Fe(WO4)7,spaceGroup:Cm,id:mp-769470} |
| RD_857063925096_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cr3(SnO8)2,spaceGroup:Cm,id:mp-776805} |
| RD_857073905860_000 | computation | Reference Data From Materials Project: {formula:Li2MnBr4,spaceGroup:Im2m,id:mp-675475} |
| RD_857075147897_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(PO4)2,spaceGroup:P2_1,id:mp-689973} |
| RD_857083892423_000 | computation | Reference Data From Materials Project: {formula:K2Mo3O10,spaceGroup:C2/c,id:mp-560792} |
| RD_857093113370_000 | computation | Reference Data From Materials Project: {formula:SrTe,spaceGroup:Pm-3m,id:mp-10653} |
| RD_857097689895_000 | computation | Reference Data From Materials Project: {formula:V6O5F19,spaceGroup:P1,id:mp-779212} |
| RD_857131240722_000 | computation | Reference Data From Materials Project: {formula:CeIn2Pd,spaceGroup:Cmcm,id:mp-21460} |
| RD_857149218232_000 | computation | Reference Data From Materials Project: {formula:Al6B5(O5F)3,spaceGroup:P6_3/m,id:mp-6738} |
| RD_857166314059_000 | computation | Reference Data From Materials Project: {formula:YbRh2,spaceGroup:Fd-3m,id:mp-2235} |
| RD_857166547391_000 | computation | Reference Data From Materials Project: {formula:Cs2Ga3As5O18,spaceGroup:C2/c,id:mp-572921} |
| RD_857191836017_000 | computation | Reference Data From Materials Project: {formula:Mn4(PO4)3,spaceGroup:R3c,id:mp-705354} |
| RD_857208026108_000 | computation | Reference Data From Materials Project: {formula:Na2HoPCO7,spaceGroup:P2_1/m,id:mp-768129} |
| RD_857211083448_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_857212755672_000 | computation | Reference Data From Materials Project: {formula:NdNiO2,spaceGroup:P4/mmm,id:mp-542468} |
| RD_857216947976_000 | computation | Reference Data From Materials Project: {formula:Sr3Mn4O12,spaceGroup:P-3m1,id:mp-705675} |
| RD_857242002020_000 | computation | Reference Data From Materials Project: {formula:LiDy2Os,spaceGroup:Fm-3m,id:mp-867776} |
| RD_857251023693_000 | computation | Reference Data From Materials Project: {formula:VCl2,spaceGroup:P-3m1,id:mp-22877} |
| RD_857261734557_000 | computation | Reference Data From Materials Project: {formula:KIO3,spaceGroup:P1,id:mp-613820} |
| RD_857268359139_000 | computation | Reference Data From Materials Project: {formula:Ca4Mn3B3CO15,spaceGroup:P6_3,id:mp-566589} |
| RD_857269865554_000 | computation | Reference Data From Materials Project: {formula:Li5Fe5O12,spaceGroup:C2,id:mp-771687} |
| RD_857277306604_000 | computation | Reference Data From Materials Project: {formula:SrSO4,spaceGroup:F-43m,id:mp-7811} |
| RD_857278068958_000 | computation | Reference Data From Materials Project: {formula:SrSi,spaceGroup:Cmcm,id:mp-2661} |
| RD_857283442676_000 | computation | Reference Data From Materials Project: {formula:LiV(CO3)2,spaceGroup:R32,id:mp-763059} |
| RD_857283573685_000 | computation | Reference Data From Materials Project: {formula:Y6Zr22O53,spaceGroup:Pmm2,id:mp-530787} |
| RD_857290291040_000 | computation | Reference Data From Materials Project: {formula:Eu(In4Rh)2,spaceGroup:Pmcb,id:mp-21952} |
| RD_857314742733_000 | computation | Ge in AFLOW crystal prototype A_tI4_141_a (betaSn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_857318733239_000 | computation | Reference Data From Materials Project: {formula:Cu6PbSe2Cl5O8,spaceGroup:C2/m,id:mp-643203} |
| RD_857332260775_000 | computation | Reference Data From Materials Project: {formula:LaRe2Ag,spaceGroup:F-43m,id:mp-631674} |
| RD_857338587504_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P-1,id:mp-37836} |
| RD_857339276297_000 | computation | Reference Data From Materials Project: {formula:AgC4OF9,spaceGroup:P-1,id:mp-561205} |
| RD_857341937482_000 | computation | Reference Data From Materials Project: {formula:TlCrTe2,spaceGroup:P-3m1,id:mp-4638} |
| RD_857350441934_000 | computation | Reference Data From Materials Project: {formula:BaFe2(P2O7)2,spaceGroup:C2/c,id:mp-623382} |
| RD_857354765585_000 | computation | Reference Data From Materials Project: {formula:FeP2O7,spaceGroup:P2_1/c,id:mp-690058} |
| RD_857363015651_000 | computation | Reference Data From Materials Project: {formula:Er2Be2GeO7,spaceGroup:P-42_1m,id:mp-14420} |
| RD_857380872218_000 | computation | Reference Data From Materials Project: {formula:Li2NbV3O8,spaceGroup:Cm,id:mp-776672} |
| RD_857391992050_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_365188099147_000 and ClusterEnergyAndForces_6atom_Si__TE_365188099147_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_857393692888_000 | computation | Reference Data From Materials Project: {formula:YbLiGe2,spaceGroup:Pmnb,id:mp-11944} |
| RD_857406718719_000 | computation | Reference Data From Materials Project: {formula:Nb3O7F,spaceGroup:Cmmm,id:mp-760401} |
| RD_857419078373_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P2_1,id:mp-758796} |
| RD_857421478854_000 | computation | Reference Data From Materials Project: {formula:RbInS2,spaceGroup:C2/c,id:mp-601861} |
| RD_857422259286_000 | computation | Reference Data From Materials Project: {formula:Rb6Ta4S25,spaceGroup:C2/c,id:mp-680284} |
| RD_857443783285_000 | computation | Reference Data From Materials Project: {formula:TmCdRh2,spaceGroup:Fm-3m,id:mp-865206} |
| RD_857444450681_000 | computation | Reference Data From Materials Project: {formula:K5Na(Ti2Se9)3,spaceGroup:P31c,id:mp-569806} |
| RD_857450640443_000 | computation | Reference Data From Materials Project: {formula:LiSiBiO4,spaceGroup:P31c,id:mp-863062} |
| RD_857480883638_000 | computation | Reference Data From Materials Project: {formula:Na4(BSe)9,spaceGroup:P2_1/c,id:mp-31229} |
| RD_857484509625_000 | computation | Reference Data From Materials Project: {formula:NbI3,spaceGroup:P6_3/mcm,id:mp-570722} |
| RD_857493464631_000 | computation | Reference Data From Materials Project: {formula:NaSrNb2,spaceGroup:Fm-3m,id:mp-631481} |
| RD_857516113347_000 | computation | Reference Data From Materials Project: {formula:ScBiO3,spaceGroup:R3c,id:mp-754009} |
| RD_857560611076_000 | computation | Reference Data From Materials Project: {formula:SrZn5,spaceGroup:P6/mmm,id:mp-638} |
| RD_857562050664_000 | computation | CFe in AFLOW crystal prototype AB2_oP6_58_a_g (eta-Fe2C). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_857569007418_000 | computation | Reference Data From Materials Project: {formula:Pm2AgIr,spaceGroup:Fm-3m,id:mp-862977} |
| RD_857575941412_000 | computation | Reference Data From Materials Project: {formula:Fe3Pb8F24,spaceGroup:P-1,id:mp-735822} |
| RD_857576685153_000 | computation | Reference Data From Materials Project: {formula:K3Mo3Se14,spaceGroup:Cmc2_1,id:mp-651347} |
| RD_857577839114_000 | computation | Reference Data From Materials Project: {formula:La3RuI3,spaceGroup:P2_1/m,id:mp-29824} |
| RD_857595487182_000 | computation | Reference Data From Materials Project: {formula:Ba(H8O5)2,spaceGroup:Pc,id:mp-626263} |
| RD_857597456921_000 | computation | Reference Data From Materials Project: {formula:Th(SiRh)2,spaceGroup:I4/mmm,id:mp-4413} |
| RD_857607829413_000 | computation | Reference Data From Materials Project: {formula:B8Ru11,spaceGroup:Pmcb,id:mp-505535} |
| RD_857610368102_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_831806743438_000 and ClusterEnergyAndForces_7atom_Si__TE_831806743438_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_857611805112_000 | computation | P in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_857613755223_000 | computation | Reference Data From Materials Project: {formula:NdSeClO3,spaceGroup:Pmnb,id:mp-555650} |
| RD_857659201990_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571615} |
| RD_857671055052_000 | computation | TeZn in AFLOW crystal prototype AB_hP6_144_a_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_857677914626_000 | computation | Reference Data From Materials Project: {formula:CuAu,spaceGroup:Imma,id:mp-582681} |
| RD_857683959566_000 | computation | Reference Data From Materials Project: {formula:Cd(PO3)2,spaceGroup:P2_12_12_1,id:mp-557614} |
| RD_857708051411_000 | computation | Reference Data From Materials Project: {formula:Li2PdAu,spaceGroup:Fm-3m,id:mp-866176} |
| RD_857727815968_000 | computation | Reference Data From Materials Project: {formula:Ba3Bi2(PO4)4,spaceGroup:C2/c,id:mp-555231} |
| RD_857730397397_000 | computation | Reference Data From Materials Project: {formula:Li2MnP2O7,spaceGroup:C2/c,id:mp-540192} |
| RD_857732468485_000 | computation | Reference Data From Materials Project: {formula:TbCoSn2,spaceGroup:Cmcm,id:mp-30911} |
| RD_857745982726_000 | computation | Reference Data From Materials Project: {formula:Li9Fe4(BO3)8,spaceGroup:P1,id:mp-765246} |
| RD_857781676171_000 | computation | Reference Data From Materials Project: {formula:Lu2TcPd,spaceGroup:Fm-3m,id:mp-865413} |
| RD_857802027504_000 | computation | Reference Data From Materials Project: {formula:Cs2Ni3S4,spaceGroup:P6_3/mmc,id:mp-28486} |
| RD_857821587491_000 | computation | Reference Data From Materials Project: {formula:Li9Cu2(HO2)4,spaceGroup:Pnm2_1,id:mp-781825} |
| RD_857830027421_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3CoO8,spaceGroup:P6_3mc,id:mp-769908} |
| RD_857836816481_000 | computation | Reference Data From Materials Project: {formula:MnPH2CO6,spaceGroup:C2/m,id:mp-764635} |
| RD_857844330795_000 | computation | Reference Data From Materials Project: {formula:SiCuBr,spaceGroup:F-43m,id:mp-631422} |
| RD_857851620472_000 | computation | Reference Data From Materials Project: {formula:Y2ZnIr,spaceGroup:Fm-3m,id:mp-865659} |
| RD_857875993457_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_857877840960_000 | computation | Reference Data From Materials Project: {formula:Ca3MnN3,spaceGroup:Ccmm,id:mp-14763} |
| RD_857878611435_000 | computation | Reference Data From Materials Project: {formula:Li4CrFe3O8,spaceGroup:P-1,id:mp-770145} |
| RD_857894234332_000 | computation | Reference Data From Materials Project: {formula:Rb2VCuS4,spaceGroup:Fddd,id:mp-15219} |
| RD_857901837701_000 | computation | Reference Data From Materials Project: {formula:Fe3RhN,spaceGroup:Pm-3m,id:mp-580234} |
| RD_857911001802_000 | computation | Reference Data From Materials Project: {formula:Li9Sb3P8O29,spaceGroup:P-3c1,id:mp-776589} |
| RD_857913179782_000 | computation | Reference Data From Materials Project: {formula:WN18,spaceGroup:P-3,id:mp-672264} |
| RD_857914265819_000 | computation | Reference Data From Materials Project: {formula:Rb(WO3)3,spaceGroup:P6/mmm,id:mp-565431} |
| RD_857941137281_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_857950159123_000 | computation | Reference Data From Materials Project: {formula:Lu(FeGe)6,spaceGroup:P6/mmm,id:mp-18450} |
| RD_857961906352_000 | computation | Reference Data From Materials Project: {formula:YbPaO4,spaceGroup:I4_1/amd,id:mp-676985} |
| RD_857966491672_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Pnma,id:mp-19017} |
| RD_857971062267_000 | computation | Reference Data From Materials Project: {formula:K2ZnCl4,spaceGroup:Cc,id:mp-653633} |
| RD_858003943511_000 | computation | Reference Data From Materials Project: {formula:U(BiO2)4,spaceGroup:Immm,id:mp-676296} |
| RD_858021867540_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3CrO8,spaceGroup:P4_332,id:mp-775616} |
| RD_858040446840_000 | computation | Reference Data From Materials Project: {formula:NaBH4,spaceGroup:Pmcn,id:mp-24810} |
| RD_858054906152_000 | computation | Reference Data From Materials Project: {formula:Na2U(WO5)2,spaceGroup:P-1,id:mp-566655} |
| RD_858073385598_000 | computation | Si 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_858077126143_000 | computation | Reference Data From Materials Project: {formula:YbPmAg2,spaceGroup:Fm-3m,id:mp-865896} |
| RD_858148715409_000 | computation | Reference Data From Materials Project: {formula:Cu3Mo2O9,spaceGroup:Pmnb,id:mp-639719} |
| RD_858154650396_000 | computation | Reference Data From Materials Project: {formula:Cr3P,spaceGroup:I-4,id:mp-7806} |
| RD_858167095550_000 | computation | Reference Data From Materials Project: {formula:Ho(IO3)3,spaceGroup:P2_1/c,id:mp-683980} |
| RD_858168242841_000 | computation | Reference Data From Materials Project: {formula:Yb11(Ni10C)6,spaceGroup:Im-3m,id:mp-8792} |
| RD_858182690088_000 | computation | Reference Data From Materials Project: {formula:NaN3,spaceGroup:C2,id:mp-634410} |
| RD_858191658153_000 | computation | Reference Data From Materials Project: {formula:Ti2C,spaceGroup:Fd-3m,id:mp-10721} |
| RD_858200126211_000 | computation | Reference Data From Materials Project: {formula:Al(PO3)3,spaceGroup:Cc,id:mp-540549} |
| RD_858205719626_000 | computation | Reference Data From Materials Project: {formula:RbLuP2O7,spaceGroup:P2_1/c,id:mp-559383} |
| RD_858211538641_000 | computation | CN in AFLOW crystal prototype A2B_cP72_205_2d_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_858239328006_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pmnm,id:mp-765183} |
| RD_858246121926_000 | computation | Bi in AFLOW crystal prototype A_hR2_166_c (alpha-As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_858250711829_000 | computation | Reference Data From Materials Project: {formula:KMg2V3(CuO6)2,spaceGroup:C2/c,id:mp-561861} |
| RD_858252031850_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3SnO8,spaceGroup:R3m,id:mp-771606} |
| RD_858265324740_000 | computation | Reference Data From Materials Project: {formula:K2LaH4N5O17,spaceGroup:Fdd2,id:mp-541986} |
| RD_858276094456_000 | computation | Reference Data From Materials Project: {formula:Li6Co2C4SO16,spaceGroup:Fd3,id:mp-851007} |
| RD_858288080456_000 | computation | Reference Data From Materials Project: {formula:Li2VO3F,spaceGroup:P1,id:mp-764212} |
| RD_858326499545_000 | computation | Reference Data From Materials Project: {formula:Li2VOF3,spaceGroup:Pc,id:mp-850895} |
| RD_858357212233_000 | computation | Reference Data From Materials Project: {formula:Li3NbS4,spaceGroup:P-43m,id:mp-755309} |
| RD_858358235923_000 | computation | Reference Data From Materials Project: {formula:Mg3MnH7,spaceGroup:P6_3/mmc,id:mp-643573} |
| RD_858362687124_000 | computation | Reference Data From Materials Project: {formula:Rb2Na2SiO4,spaceGroup:Pbca,id:mp-559711} |
| RD_858368214298_000 | computation | Reference Data From Materials Project: {formula:Lu2SO2,spaceGroup:P-3m1,id:mp-12673} |
| RD_858379319159_000 | computation | Reference Data From Materials Project: {formula:UGe2,spaceGroup:Cmcm,id:mp-16373} |
| RD_858438540973_000 | computation | MgZn in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_858447966069_000 | computation | Reference Data From Materials Project: {formula:MnFe(PO4)2,spaceGroup:Pm,id:mp-767833} |
| RD_858459808948_000 | computation | Reference Data From Materials Project: {formula:Ba3Na2(CN2)4,spaceGroup:P2_1/c,id:mp-571621} |
| RD_858480257704_000 | computation | Reference Data From Materials Project: {formula:Sr(H8O5)2,spaceGroup:P1,id:mp-625841} |
| RD_858489450138_000 | computation | Reference Data From Materials Project: {formula:Ba2Y(CuO2)4,spaceGroup:Cmmm,id:mp-6790} |
| RD_858492701659_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_858494578831_000 | computation | Reference Data From Materials Project: {formula:PrLuSe3,spaceGroup:Cmcm,id:mp-13326} |
| RD_858496959951_000 | computation | Reference Data From Materials Project: {formula:Er3SnC,spaceGroup:Pm-3m,id:mp-22537} |
| RD_858497821436_000 | computation | Reference Data From Materials Project: {formula:LuThTc2,spaceGroup:Fm-3m,id:mp-865416} |
| RD_858505274519_000 | computation | Reference Data From Materials Project: {formula:SiO,spaceGroup:P6_422,id:mp-32761} |
| RD_858511332498_000 | computation | Reference Data From Materials Project: {formula:Al2CoO4,spaceGroup:P3m1,id:mp-699325} |
| RD_858535124606_000 | computation | Reference Data From Materials Project: {formula:V3(HO4)2,spaceGroup:Pna2_1,id:mp-626879} |
| RD_858542703091_000 | computation | Reference Data From Materials Project: {formula:Na4Sb2C4SO16,spaceGroup:Fddd,id:mp-768959} |
| RD_858564368892_000 | computation | Reference Data From Materials Project: {formula:V2CoO6,spaceGroup:P-1,id:mp-622217} |
| RD_858573259514_000 | computation | Reference Data From Materials Project: {formula:Na4Co7(PO4)6,spaceGroup:Cm,id:mp-24890} |
| RD_858577775121_000 | computation | Reference Data From Materials Project: {formula:DySiRu2C,spaceGroup:Cmcm,id:mp-570595} |
| RD_858588140697_000 | computation | Reference Data From Materials Project: {formula:Yb2CaS4,spaceGroup:I-42d,id:mp-675650} |
| RD_858609515137_000 | computation | Reference Data From Materials Project: {formula:La4Mn4O11,spaceGroup:Pc,id:mp-763616} |
| RD_858624414630_000 | computation | Reference Data From Materials Project: {formula:TiAlRu2,spaceGroup:Fm-3m,id:mp-866155} |
| RD_858629372939_000 | computation | Reference Data From Materials Project: {formula:NaLiLa2Ti4O12,spaceGroup:P4/mmm,id:mp-40286} |
| RD_858633711177_000 | computation | Reference Data From Materials Project: {formula:AgHgPd2,spaceGroup:Fm-3m,id:mp-861501} |
| RD_858635482865_000 | computation | Reference Data From Materials Project: {formula:Tl2TeO6,spaceGroup:P321,id:mp-18191} |
| RD_858642877493_000 | computation | Reference Data From Materials Project: {formula:Gd2(MoO4)3,spaceGroup:P-42_1m,id:mp-745104} |
| RD_858662198711_000 | computation | Reference Data From Materials Project: {formula:Ga,spaceGroup:I-43d,id:mp-569423} |
| RD_858668319796_000 | computation | Reference Data From Materials Project: {formula:Zr5Ir3,spaceGroup:P6_122,id:mp-30749} |
| RD_858690585958_000 | computation | Reference Data From Materials Project: {formula:Ca10(Al2Ge3)3,spaceGroup:R-3m,id:mp-570487} |
| RD_858694211047_000 | computation | Reference Data From Materials Project: {formula:HfO2,spaceGroup:Pcab,id:mp-1858} |
| RD_858699706918_000 | computation | Reference Data From Materials Project: {formula:Li9Cr4C8(SO16)2,spaceGroup:C2,id:mp-776706} |
| RD_858703184246_000 | computation | Reference Data From Materials Project: {formula:Mn3B7BrO13,spaceGroup:F-43c,id:mp-567153} |
| RD_858743052227_000 | computation | Reference Data From Materials Project: {formula:YbNdZn2,spaceGroup:Fm-3m,id:mp-865843} |
| RD_858752039234_000 | computation | Reference Data From Materials Project: {formula:Na8Co5O14,spaceGroup:P-1,id:mp-774400} |
| RD_858758481898_000 | computation | Reference Data From Materials Project: {formula:V7O13,spaceGroup:P-1,id:mp-556332} |
| RD_858760924164_000 | computation | Reference Data From Materials Project: {formula:Li2Cu(HO)4,spaceGroup:Pna2_1,id:mp-769242} |
| RD_858769494320_000 | computation | Reference Data From Materials Project: {formula:PbC2(SN)2,spaceGroup:C2/c,id:mp-20605} |
| RD_858770462003_000 | computation | Reference Data From Materials Project: {formula:Mn5OF11,spaceGroup:P1,id:mp-767182} |
| RD_858773955755_000 | computation | Reference Data From Materials Project: {formula:TiBr4,spaceGroup:Pa3,id:mp-569814} |
| RD_858791810508_000 | computation | CoTi in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_858818737910_000 | computation | Reference Data From Materials Project: {formula:Rb4Nb35Al2O70,spaceGroup:P-3,id:mp-560765} |
| RD_858820034905_000 | computation | Reference Data From Materials Project: {formula:Sr2DySbO6,spaceGroup:P2_1/c,id:mp-561072} |
| RD_858838189257_000 | computation | Reference Data From Materials Project: {formula:Na2UI6,spaceGroup:P1,id:mp-677056} |
| RD_858838375675_000 | computation | Reference Data From Materials Project: {formula:LiMnSiO4,spaceGroup:Ibmm,id:mp-780750} |
| RD_858843090984_000 | computation | Reference Data From Materials Project: {formula:K3AsO4,spaceGroup:Cccm,id:mp-680301} |
| RD_858844892236_000 | computation | Vacancy Diffusion Properties from DFT Calculation: K, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10157) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_858845830575_000 | computation | Reference Data From Materials Project: {formula:Ba2ZnReO6,spaceGroup:Fm-3m,id:mp-549970} |
| RD_858875268923_000 | computation | Reference Data From Materials Project: {formula:Li4Nb3V3(SnO8)2,spaceGroup:Cm,id:mp-767976} |
| RD_858878432069_000 | computation | Reference Data From Materials Project: {formula:Ba3ZrRu2O9,spaceGroup:P6_3/mmc,id:mp-561170} |
| RD_858902647073_000 | computation | Reference Data From Materials Project: {formula:PrCo4B,spaceGroup:P6/mmm,id:mp-11610} |
| RD_858911728336_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3(OF3)2,spaceGroup:P-1,id:mp-768006} |
| RD_858920017543_000 | computation | NbNi in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_858921324337_000 | computation | Reference Data From Materials Project: {formula:H4I3N,spaceGroup:Pmcn,id:mp-28281} |
| RD_858923414057_000 | computation | Reference Data From Materials Project: {formula:PuCdAu2,spaceGroup:Fm-3m,id:mp-862859} |
| RD_858932039714_000 | computation | Reference Data From Materials Project: {formula:Cs2Ba2O3,spaceGroup:P2_1/c,id:mp-754272} |
| RD_858982593443_000 | computation | Reference Data From Materials Project: {formula:Ho2TlCd,spaceGroup:Fm-3m,id:mp-861994} |
| RD_858985333670_000 | computation | Reference Data From Materials Project: {formula:Mg4Cu11O15,spaceGroup:Pmm2,id:mp-758194} |
| RD_859030722098_000 | computation | Reference Data From Materials Project: {formula:Tb(AlCl4)3,spaceGroup:P3_112,id:mp-29844} |
| RD_859045199318_000 | computation | Reference Data From Materials Project: {formula:Ba4Ge20Pd3,spaceGroup:Pm-3n,id:mp-30170} |
| RD_859063296350_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_859067944077_000 | computation | Reference Data From Materials Project: {formula:Ca4LaB3O10,spaceGroup:Cm,id:mp-6076} |
| RD_859087904974_000 | computation | Reference Data From Materials Project: {formula:Cr12P7,spaceGroup:P-6,id:mp-505626} |
| RD_859094975134_000 | computation | Reference Data From Materials Project: {formula:VOF3,spaceGroup:P2_1/c,id:mp-765770} |
| RD_859113285215_000 | computation | AlAu in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_859117156607_000 | computation | Reference Data From Materials Project: {formula:BaNbO3,spaceGroup:Pm-3m,id:mp-3020} |
| RD_859117663402_000 | computation | Reference Data From Materials Project: {formula:SrGe2,spaceGroup:Pmnb,id:mp-1244} |
| RD_859163743312_000 | computation | FNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_859182018954_000 | computation | Reference Data From Materials Project: {formula:AcMgCd2,spaceGroup:Fm-3m,id:mp-865979} |
| RD_859198372002_000 | computation | Reference Data From Materials Project: {formula:Tl3Ag3(AsS3)2,spaceGroup:P2_1/c,id:mp-583184} |
| RD_859218090103_000 | computation | Reference Data From Materials Project: {formula:Li3Co2O2F3,spaceGroup:I4/mmm,id:mp-765720} |
| RD_859220197919_000 | computation | BN in AFLOW crystal prototype AB_tP8_131_j_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_859264013598_000 | computation | Reference Data From Materials Project: {formula:ZrZnNi4,spaceGroup:F-43m,id:mp-11533} |
| RD_859276986366_000 | computation | Reference Data From Materials Project: {formula:Mn3BO5,spaceGroup:Pmcb,id:mp-541746} |
| RD_859281375826_000 | computation | Reference Data From Materials Project: {formula:MgCo3C,spaceGroup:Pm-3m,id:mp-20424} |
| RD_859289097136_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:C2/c,id:mp-32570} |
| RD_859292334803_000 | computation | Reference Data From Materials Project: {formula:La3W(ClO2)3,spaceGroup:P6_3/m,id:mp-25727} |
| RD_859307315825_000 | computation | Reference Data From Materials Project: {formula:V6O7F5,spaceGroup:P1,id:mp-777327} |
| RD_859343657661_000 | computation | Reference Data From Materials Project: {formula:MnBiS2Br,spaceGroup:C2/m,id:mp-557805} |
| RD_859359564177_000 | computation | OSi in AFLOW crystal prototype A2B_hR18_148_2f_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_859360750920_000 | computation | Reference Data From Materials Project: {formula:Rb2O,spaceGroup:Fm-3m,id:mp-1394} |
| RD_859406251517_000 | computation | Ti 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_859412536464_000 | computation | Reference Data From Materials Project: {formula:Ba5Ru2Cl2O9,spaceGroup:P6_3/mmc,id:mp-556443} |
| RD_859433873986_000 | computation | Reference Data From Materials Project: {formula:H(WO3)2,spaceGroup:Fm-3m,id:mp-34047} |
| RD_859441226168_000 | computation | Reference Data From Materials Project: {formula:NaCoPO4,spaceGroup:P2_1/c,id:mp-624502} |
| RD_859446004474_000 | computation | Reference Data From Materials Project: {formula:Fe5CuO8,spaceGroup:F-43m,id:mp-33300} |
| RD_859447743988_000 | computation | Reference Data From Materials Project: {formula:YbS,spaceGroup:Fm-3m,id:mp-1820} |
| RD_859470560660_000 | computation | Reference Data From Materials Project: {formula:ZrAsRu,spaceGroup:P-62m,id:mp-8221} |
| RD_859492211255_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2CrO6,spaceGroup:C2/m,id:mp-773302} |
| RD_859508774412_000 | computation | Reference Data From Materials Project: {formula:Lu2O3,spaceGroup:C2/m,id:mp-556477} |
| RD_859517884399_000 | computation | Reference Data From Materials Project: {formula:Ni23B6,spaceGroup:Fm-3m,id:mp-20962} |
| RD_859518887199_000 | computation | Reference Data From Materials Project: {formula:Yb2InGe2,spaceGroup:P4/mbm,id:mp-20591} |
| RD_859525121329_000 | computation | Reference Data From Materials Project: {formula:LiCo3P3O11,spaceGroup:P2_1/c,id:mp-585397} |
| RD_859556662583_000 | computation | Reference Data From Materials Project: {formula:Li2Mn5(FeO6)2,spaceGroup:Cc,id:mp-769550} |
| RD_859568457119_000 | computation | Reference Data From Materials Project: {formula:VO2F,spaceGroup:P3_1,id:mp-763096} |
| RD_859571206680_000 | computation | Reference Data From Materials Project: {formula:NbVO4,spaceGroup:Cmm2,id:mp-767016} |
| RD_859584132848_000 | computation | Reference Data From Materials Project: {formula:MnH10CNCl3O2,spaceGroup:P2_1/c,id:mp-600507} |
| RD_859595905867_000 | computation | Reference Data From Materials Project: {formula:Fe4Te2(CO)11,spaceGroup:Pccn,id:mp-624762} |
| RD_859607164755_000 | computation | Reference Data From Materials Project: {formula:Li4TiV5O12,spaceGroup:C2/m,id:mp-776628} |
| RD_859618999887_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(PO4)2,spaceGroup:P2_1/c,id:mp-761596} |
| RD_859627388368_000 | computation | Reference Data From Materials Project: {formula:Li2Ce2Ge3,spaceGroup:Ccmm,id:mp-3770} |
| RD_859627861017_000 | computation | Reference Data From Materials Project: {formula:Li14Mn2S9,spaceGroup:P-3,id:mp-756198} |
| RD_859659582837_000 | computation | Reference Data From Materials Project: {formula:Rh3S4,spaceGroup:C2/m,id:mp-29841} |
| RD_859665195912_000 | computation | Reference Data From Materials Project: {formula:Sm13Cd58,spaceGroup:P6_3/mmc,id:mp-582240} |
| RD_859669734603_000 | computation | Reference Data From Materials Project: {formula:CuH12Se(NO)4,spaceGroup:P2_1/c,id:mp-707052} |
| RD_859694711309_000 | computation | Reference Data From Materials Project: {formula:Zn2CuAu,spaceGroup:Pmnm,id:mp-12759} |
| RD_859726775780_000 | computation | Reference Data From Materials Project: {formula:CoSbO4,spaceGroup:I-4m2,id:mp-774401} |
| RD_859728838090_000 | computation | Reference Data From Materials Project: {formula:Li4HN,spaceGroup:I4_1/a,id:mp-30228} |
| RD_859731294402_000 | computation | Reference Data From Materials Project: {formula:KZnSb,spaceGroup:P-6m2,id:mp-10161} |
| RD_859770488637_000 | computation | Reference Data From Materials Project: {formula:Ce4Bi3,spaceGroup:I-43d,id:mp-23252} |
| RD_859782607596_000 | computation | Reference Data From Materials Project: {formula:Ba12Cl5F19,spaceGroup:P-62m,id:mp-560641} |
| RD_859783568700_000 | computation | Reference Data From Materials Project: {formula:Li2GaIr,spaceGroup:Fm-3m,id:mp-570528} |
| RD_859789501048_000 | computation | AlPt in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_859795947729_000 | computation | Reference Data From Materials Project: {formula:Ba3(LaI6)2,spaceGroup:P2_1/c,id:mp-772916} |
| RD_859809873076_000 | computation | Reference Data From Materials Project: {formula:YbSnPd2,spaceGroup:Fm-3m,id:mp-4053} |
| RD_859813963919_000 | computation | MgO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_859817401361_000 | computation | Reference Data From Materials Project: {formula:Fe5O7F3,spaceGroup:C2,id:mp-781077} |
| RD_859833144184_000 | computation | Reference Data From Materials Project: {formula:Sr(CdAs)2,spaceGroup:P-3m1,id:mp-7771} |
| RD_859833653831_000 | computation | Reference Data From Materials Project: {formula:TiBe,spaceGroup:Pm-3m,id:mp-11279} |
| RD_859861001473_000 | computation | Reference Data From Materials Project: {formula:Na3BiBAsO7,spaceGroup:P2_1/m,id:mp-770475} |
| RD_859873383757_000 | computation | Reference Data From Materials Project: {formula:EuBi3,spaceGroup:Pm-3m,id:mp-865246} |
| RD_859884882616_000 | computation | CaCd 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_859885273494_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Tc, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-867351) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_859911022208_000 | computation | Reference Data From Materials Project: {formula:Li18Fe5N12,spaceGroup:P2/c,id:mp-532423} |
| RD_859918274919_000 | computation | Reference Data From Materials Project: {formula:Li2FeSiO4,spaceGroup:Pcmn,id:mp-764790} |
| RD_859990382210_000 | computation | Reference Data From Materials Project: {formula:K2GeAs2,spaceGroup:Imcb,id:mp-8930} |
| RD_859992185286_000 | computation | Reference Data From Materials Project: {formula:YbHfO3,spaceGroup:Pnma,id:mp-780387} |
| RD_859995512551_000 | computation | Reference Data From Materials Project: {formula:NdTlAu2,spaceGroup:Fm-3m,id:mp-864667} |
| RD_860000935446_000 | computation | As in AFLOW crystal prototype A_hR2_166_c (alpha-As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_860016976006_000 | computation | Reference Data From Materials Project: {formula:Nb3GeTe6,spaceGroup:Pnam,id:mp-28754} |
| RD_860037509224_000 | computation | Reference Data From Materials Project: {formula:Li3FeCu3O8,spaceGroup:R-3m,id:mp-771689} |
| RD_860037566486_000 | computation | Reference Data From Materials Project: {formula:Li32Mn11Cr5O48,spaceGroup:P1,id:mp-779772} |
| RD_860092822525_000 | computation | Reference Data From Materials Project: {formula:VOF2,spaceGroup:P-1,id:mp-765767} |
| RD_860092888458_000 | computation | Reference Data From Materials Project: {formula:Tm(SiRh)2,spaceGroup:I4/mmm,id:mp-8528} |
| RD_860096302511_000 | computation | Reference Data From Materials Project: {formula:Li2CrSi7O16,spaceGroup:P1,id:mp-761347} |
| RD_860120265587_000 | computation | Reference Data From Materials Project: {formula:Na2H4Pt,spaceGroup:I4/mmm,id:mp-697096} |
| RD_860120967501_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-764120} |
| RD_860125982718_000 | computation | As in AFLOW crystal prototype A_hR2_166_c (alpha-As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_860138921843_000 | computation | Reference Data From Materials Project: {formula:Li5Ti2Cu3O10,spaceGroup:P-1,id:mp-780243} |
| RD_860139441361_000 | computation | Reference Data From Materials Project: {formula:Ni15O16,spaceGroup:R-3m,id:mp-33255} |
| RD_860152961439_000 | computation | Reference Data From Materials Project: {formula:CuP10,spaceGroup:P-1,id:mp-606644} |
| RD_860159036432_000 | computation | Reference Data From Materials Project: {formula:CeP3H8O7,spaceGroup:P-1,id:mp-505610} |
| RD_860161673104_000 | computation | Reference Data From Materials Project: {formula:Li4V3Cr3(CuO8)2,spaceGroup:P1,id:mp-778230} |
| RD_860177272501_000 | computation | Reference Data From Materials Project: {formula:UCl2O,spaceGroup:Pmcb,id:mp-640563} |
| RD_860180546014_000 | computation | Reference Data From Materials Project: {formula:SbH24C6(NCl2)3,spaceGroup:P-1,id:mp-738686} |
| RD_860201296365_000 | computation | Reference Data From Materials Project: {formula:Pr2Zn17,spaceGroup:R-3m,id:mp-30710} |
| RD_860210879996_000 | computation | Reference Data From Materials Project: {formula:DyAl,spaceGroup:Pm-3m,id:mp-11843} |
| RD_860229344337_000 | computation | Reference Data From Materials Project: {formula:Cu3Pt,spaceGroup:Pm-3m,id:mp-12086} |
| RD_860231780096_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_860256933040_000 | computation | Reference Data From Materials Project: {formula:Zn3P3H10C2NO13,spaceGroup:P2_1/c,id:mp-709326} |
| RD_860274108625_000 | computation | Reference Data From Materials Project: {formula:MoPb5O8,spaceGroup:P2_1/c,id:mp-652366} |
| RD_860281148740_000 | computation | Reference Data From Materials Project: {formula:TlRe3(Se2Cl)2,spaceGroup:P-1,id:mp-23144} |
| RD_860288556508_000 | computation | Reference Data From Materials Project: {formula:Mg2PdRh,spaceGroup:Fm-3m,id:mp-864969} |
| RD_860308023159_000 | computation | Reference Data From Materials Project: {formula:YbCeHg2,spaceGroup:Fm-3m,id:mp-865755} |
| RD_860319552594_000 | computation | Reference Data From Materials Project: {formula:CsRuF6,spaceGroup:R-3m,id:mp-8015} |
| RD_860326476786_000 | computation | Reference Data From Materials Project: {formula:TbBaO3,spaceGroup:Pnam,id:mp-20129} |
| RD_860334106408_000 | computation | Reference Data From Materials Project: {formula:SiTePt,spaceGroup:Pbca,id:mp-29397} |
| RD_860334108031_000 | computation | Reference Data From Materials Project: {formula:Mn(FeO2)2,spaceGroup:Fd-3m,id:mp-18750} |
| RD_860354218693_000 | computation | Reference Data From Materials Project: {formula:Na6ZnH4(S2O9)2,spaceGroup:P-1,id:mp-695935} |
| RD_860354339155_000 | computation | Reference Data From Materials Project: {formula:CdS,spaceGroup:P6_3mc,id:mp-672} |
| RD_860367445929_000 | computation | Reference Data From Materials Project: {formula:K2Pd3Se4,spaceGroup:Fddd,id:mp-14339} |
| RD_860375055473_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Mn3Ni3O16,spaceGroup:Cm,id:mp-767719} |
| RD_860382090755_000 | computation | Reference Data From Materials Project: {formula:UAl2,spaceGroup:P6_3/mmc,id:mp-569744} |
| RD_860404418797_000 | computation | Reference Data From Materials Project: {formula:Mn3NiN,spaceGroup:Pm-3m,id:mp-20362} |
| RD_860418551730_000 | computation | Reference Data From Materials Project: {formula:Li5Co5O9F,spaceGroup:P1,id:mp-764040} |
| RD_860465772496_000 | computation | Reference Data From Materials Project: {formula:MnCuH10Se2(ClO5)2,spaceGroup:Pnma,id:mp-744703} |
| RD_860466074460_000 | computation | Reference Data From Materials Project: {formula:TbSnAu,spaceGroup:P6_3mc,id:mp-31413} |
| RD_860466804759_000 | computation | Reference Data From Materials Project: {formula:LiCoCuO4,spaceGroup:P2/m,id:mp-764366} |
| RD_860497508229_000 | computation | Reference Data From Materials Project: {formula:PuBr2,spaceGroup:P4_2/mnm,id:mp-861727} |
| RD_860511607414_000 | computation | Reference Data From Materials Project: {formula:PNO,spaceGroup:P1,id:mp-36779} |
| RD_860519646563_000 | computation | Reference Data From Materials Project: {formula:LaFePO,spaceGroup:P4/nmm,id:mp-542977} |
| RD_860533689094_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3(PO4)4,spaceGroup:P-1,id:mp-762756} |
| RD_860552539394_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2Si2O7,spaceGroup:C2cm,id:mp-761405} |
| RD_860553878856_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P622,id:mp-555823} |
| RD_860559010296_000 | computation | Reference Data From Materials Project: {formula:YDyO3,spaceGroup:P6_3cm,id:mp-768333} |
| RD_860570488488_000 | computation | Reference Data From Materials Project: {formula:CaCdGe,spaceGroup:P-62m,id:mp-16258} |
| RD_860597075519_000 | computation | Reference Data From Materials Project: {formula:Pm2CuGe,spaceGroup:Fm-3m,id:mp-863664} |
| RD_860597520811_000 | computation | FePt in AFLOW crystal prototype AB_tP2_123_a_d (CuAu). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_860604641213_000 | computation | Reference Data From Materials Project: {formula:Pu(SiCu)2,spaceGroup:I4/mmm,id:mp-20751} |
| RD_860610254547_000 | computation | Reference Data From Materials Project: {formula:Li2TiCo2O5,spaceGroup:P-1,id:mp-770850} |
| RD_860627954866_000 | computation | Reference Data From Materials Project: {formula:NaV2Bi3O10,spaceGroup:P1,id:mp-566700} |
| RD_860631933391_000 | computation | Reference Data From Materials Project: {formula:Ba5Nb5O14,spaceGroup:P2/m,id:mp-766302} |
| RD_860656140553_000 | computation | Reference Data From Materials Project: {formula:PmNaHg2,spaceGroup:Fm-3m,id:mp-862943} |
| RD_860665070369_000 | computation | Reference Data From Materials Project: {formula:K2HfF6,spaceGroup:C2/c,id:mp-14128} |
| RD_860673931060_000 | computation | Reference Data From Materials Project: {formula:VOF2,spaceGroup:P1,id:mp-763926} |
| RD_860679399260_000 | computation | Reference Data From Materials Project: {formula:K3Nb3Si2O13,spaceGroup:P-62m,id:mp-17059} |
| RD_860691192591_000 | computation | Reference Data From Materials Project: {formula:Ti2TcPd,spaceGroup:Fm-3m,id:mp-865931} |
| RD_860707538247_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P-1,id:mp-758170} |
| RD_860726516698_000 | computation | Reference Data From Materials Project: {formula:CaPt5,spaceGroup:P6/mmm,id:mp-30481} |
| RD_860726894273_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_860733496915_000 | computation | Reference Data From Materials Project: {formula:Ca3Ta4(O6F)2,spaceGroup:P4_332,id:mp-560378} |
| RD_860735683155_000 | computation | Ne in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_860742817833_000 | computation | Reference Data From Materials Project: {formula:RbSnS4,spaceGroup:P2_1/c,id:mp-541380} |
| RD_860754424408_000 | computation | Reference Data From Materials Project: {formula:As2Pd,spaceGroup:Pa3,id:mp-20465} |
| RD_860775465838_000 | computation | Reference Data From Materials Project: {formula:Na2AgAs,spaceGroup:Cmcm,id:mp-8411} |
| RD_860806513733_000 | computation | Reference Data From Materials Project: {formula:Ag3O4,spaceGroup:P2_1/c,id:mp-1605} |
| RD_860823987650_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_860829518123_000 | computation | Reference Data From Materials Project: {formula:TmAu2F9,spaceGroup:Pcan,id:mp-14761} |
| RD_860857913711_000 | computation | Reference Data From Materials Project: {formula:NO2,spaceGroup:Im3,id:mp-557865} |
| RD_860892369885_000 | computation | Reference Data From Materials Project: {formula:He,spaceGroup:P6/mmm,id:mp-754382} |
| RD_860907709792_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_860930845162_000 | computation | Reference Data From Materials Project: {formula:CsB(CN)4,spaceGroup:I4_1/a,id:mp-13588} |
| RD_860949574354_000 | computation | Reference Data From Materials Project: {formula:RbAl6H20N5F24,spaceGroup:P1,id:mp-677177} |
| RD_860985494501_000 | computation | Reference Data From Materials Project: {formula:Ba2NiOsO6,spaceGroup:P-3m1,id:mp-540694} |
| RD_860996819646_000 | computation | Reference Data From Materials Project: {formula:MgBP(H3O4)2,spaceGroup:R-3c,id:mp-758868} |
| RD_860997711426_000 | computation | NTi 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_861005141754_000 | computation | AuCd in AFLOW crystal prototype AB_hP18_157_ab2c_ab2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_861013946728_000 | computation | Reference Data From Materials Project: {formula:Sr2CaWO6,spaceGroup:Pmnm,id:mp-18742} |
| RD_861019551152_000 | computation | Reference Data From Materials Project: {formula:LiCrNiO4,spaceGroup:Imcm,id:mp-770245} |
| RD_861026819591_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_861053253514_000 | computation | Reference Data From Materials Project: {formula:Cr2B(PO4)3,spaceGroup:P6_3/m,id:mp-565340} |
| RD_861061936093_000 | computation | Reference Data From Materials Project: {formula:Nb16N13,spaceGroup:Immm,id:mp-32913} |
| RD_861063904738_000 | computation | Reference Data From Materials Project: {formula:LiCrO2,spaceGroup:Fd-3m,id:mp-772487} |
| RD_861072259607_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_861083995850_000 | computation | Reference Data From Materials Project: {formula:Ba2Ca7I18,spaceGroup:P-1,id:mp-766303} |
| RD_861085430930_000 | computation | Reference Data From Materials Project: {formula:KNaNdTaO5,spaceGroup:P4/nmm,id:mp-861607} |
| RD_861092871623_000 | computation | Reference Data From Materials Project: {formula:Nb2Ge2O7,spaceGroup:Ccm2_1,id:mp-754857} |
| RD_861109374712_000 | computation | Reference Data From Materials Project: {formula:Ba3SrTa2O9,spaceGroup:P6_3/mmc,id:mp-540795} |
| RD_861130128073_000 | computation | Reference Data From Materials Project: {formula:Li8HfO6,spaceGroup:R-3,id:mp-752922} |
| RD_861134588661_000 | computation | Reference Data From Materials Project: {formula:NaGa5O8,spaceGroup:R3m,id:mp-753022} |
| RD_861137813512_000 | computation | Reference Data From Materials Project: {formula:Na2MnPCO7,spaceGroup:P1,id:mp-775643} |
| RD_861140125401_000 | computation | Reference Data From Materials Project: {formula:PbSe,spaceGroup:Fm-3m,id:mp-2201} |
| RD_861141178145_000 | computation | Reference Data From Materials Project: {formula:Mn3Fe(PO4)6,spaceGroup:R3,id:mp-774347} |
| RD_861156792104_000 | computation | Reference Data From Materials Project: {formula:LiNi2P4H3O14,spaceGroup:Cc,id:mp-40575} |
| RD_861175674609_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:Pn2_1a,id:mp-540489} |
| RD_861230649809_000 | computation | Reference Data From Materials Project: {formula:RbZn2P2HO8,spaceGroup:P-1,id:mp-24683} |
| RD_861239745650_000 | computation | Reference Data From Materials Project: {formula:Nb(SO4)2,spaceGroup:Pbca,id:mp-760091} |
| RD_861248721887_000 | computation | Reference Data From Materials Project: {formula:HfAlNi2,spaceGroup:Fm-3m,id:mp-5748} |
| RD_861255180811_000 | computation | Reference Data From Materials Project: {formula:Rb2Na2IrO4,spaceGroup:P2_1/c,id:mp-555091} |
| RD_861256421549_000 | computation | Reference Data From Materials Project: {formula:SrCo2As2(H2O5)2,spaceGroup:P2_1/c,id:mp-600941} |
| RD_861277969587_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_861296358713_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_861311186239_000 | computation | Reference Data From Materials Project: {formula:BaHCl,spaceGroup:P4/nmm,id:mp-23861} |
| RD_861348310065_000 | computation | Reference Data From Materials Project: {formula:KSnSe2,spaceGroup:I4cm,id:mp-571016} |
| RD_861355114953_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Mn4Cr3O18,spaceGroup:Pbam,id:mp-775502} |
| RD_861355182170_000 | computation | Reference Data From Materials Project: {formula:Li12Co3NiP4(CO7)4,spaceGroup:Pm,id:mp-767750} |
| RD_861364371873_000 | computation | Reference Data From Materials Project: {formula:KLi2AlSi4(O5F)2,spaceGroup:P-1,id:mp-735824} |
| RD_861366152686_000 | computation | Reference Data From Materials Project: {formula:CeInCu,spaceGroup:P-62m,id:mp-20665} |
| RD_861378516546_000 | computation | Reference Data From Materials Project: {formula:Sr2Co(SeO3)3,spaceGroup:P-1,id:mp-19603} |
| RD_861379726196_000 | computation | Reference Data From Materials Project: {formula:CsHgCl3,spaceGroup:P-42_1m,id:mp-675010} |
| RD_861410815922_000 | computation | Reference Data From Materials Project: {formula:Li2CuP2O7,spaceGroup:C2/c,id:mp-6412} |
| RD_861417288512_000 | computation | Reference Data From Materials Project: {formula:Ba2CuTeO6,spaceGroup:I4/m,id:mp-10335} |
| RD_861423756390_000 | computation | Reference Data From Materials Project: {formula:Li2PrPb,spaceGroup:Fm-3m,id:mp-866197} |
| RD_861428590496_000 | computation | K 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_861445763558_000 | computation | Reference Data From Materials Project: {formula:Sr3Ru2O7,spaceGroup:I4/mmm,id:mp-5868} |
| RD_861453283114_000 | computation | Reference Data From Materials Project: {formula:TaZnRh2,spaceGroup:Fm-3m,id:mp-865804} |
| RD_861468314191_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P2/c,id:mp-545488} |
| RD_861470456930_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P2_1/c,id:mp-777499} |
| RD_861477866050_000 | computation | Reference Data From Materials Project: {formula:SmHgPd,spaceGroup:P-62m,id:mp-567912} |
| RD_861485294497_000 | computation | Reference Data From Materials Project: {formula:NaZnF3,spaceGroup:Pbnm,id:mp-3795} |
| RD_861514909266_000 | computation | Sn 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': 2} |
| RD_861547275990_000 | computation | Reference Data From Materials Project: {formula:K3BrO,spaceGroup:Pm-3m,id:mp-28166} |
| RD_861567942224_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_180_i_d (beta-Quartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_861574744732_000 | computation | Reference Data From Materials Project: {formula:Li2FeS2,spaceGroup:P3m1,id:mp-753943} |
| RD_861586834605_000 | computation | Reference Data From Materials Project: {formula:Cs2Al(NO3)5,spaceGroup:P3_121,id:mp-572149} |
| RD_861587622430_000 | computation | Reference Data From Materials Project: {formula:K3Ta3(BO6)2,spaceGroup:P-62m,id:mp-9870} |
| RD_861594343201_000 | computation | Reference Data From Materials Project: {formula:KP(HO)2,spaceGroup:C2/c,id:mp-642648} |
| RD_861599298410_000 | computation | Reference Data From Materials Project: {formula:Ca6HfO8,spaceGroup:Fm-3m,id:mp-755421} |
| RD_861603126795_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_862372245108_000 and ClusterEnergyAndForces_7atom_Si__TE_862372245108_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_861603794542_000 | computation | Reference Data From Materials Project: {formula:HoH2,spaceGroup:Fm-3m,id:mp-24152} |
| RD_861610111995_000 | computation | Reference Data From Materials Project: {formula:Mn2CdO4,spaceGroup:I4_1/amd,id:mp-18720} |
| RD_861623420674_000 | computation | Reference Data From Materials Project: {formula:LaPPt,spaceGroup:P6_3/mmc,id:mp-12481} |
| RD_861624742832_000 | computation | Reference Data From Materials Project: {formula:VPO4,spaceGroup:Pnma,id:mp-767632} |
| RD_861632857775_000 | computation | Reference Data From Materials Project: {formula:NaAlGe,spaceGroup:P4/nmm,id:mp-7400} |
| RD_861635151920_000 | computation | Reference Data From Materials Project: {formula:Li2MgTl,spaceGroup:Fm-3m,id:mp-2987} |
| RD_861656190236_000 | computation | CoTi in AFLOW crystal prototype A2B_oC48_63_acdfg_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_861661470110_000 | computation | FLi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_861662250854_000 | computation | Reference Data From Materials Project: {formula:LiGeAu2,spaceGroup:Fm-3m,id:mp-861881} |
| RD_861685911905_000 | computation | Reference Data From Materials Project: {formula:NaH4CNO2,spaceGroup:P2_1/c,id:mp-632685} |
| RD_861697162250_000 | computation | Reference Data From Materials Project: {formula:Ga3NO3,spaceGroup:C2/m,id:mp-754991} |
| RD_861714111068_000 | computation | Reference Data From Materials Project: {formula:MnNb2Zn2O8,spaceGroup:C2/c,id:mp-620294} |
| RD_861731074941_000 | computation | Reference Data From Materials Project: {formula:PuPt3,spaceGroup:Pm-3m,id:mp-2523} |
| RD_861732845517_000 | computation | Reference Data From Materials Project: {formula:Ba3LiTa3Ti5O21,spaceGroup:Ccm2_1,id:mp-677212} |
| RD_861743891383_000 | computation | Reference Data From Materials Project: {formula:Ca11Cr7O28,spaceGroup:R3c,id:mp-694886} |
| RD_861746149683_000 | computation | Reference Data From Materials Project: {formula:Li2Y14Ti14(S2O5)7,spaceGroup:P-1,id:mp-774554} |
| RD_861764990491_000 | computation | Reference Data From Materials Project: {formula:Nd(SiCu)2,spaceGroup:I4/mmm,id:mp-2877} |
| RD_861765499149_000 | computation | Reference Data From Materials Project: {formula:KTa(GeO3)3,spaceGroup:P-6c2,id:mp-540631} |
| RD_861783351792_000 | computation | Reference Data From Materials Project: {formula:Eu2BaCoO5,spaceGroup:Immm,id:mp-546182} |
| RD_861796909988_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2F7,spaceGroup:P2_1,id:mp-763794} |
| RD_861810032244_000 | computation | Reference Data From Materials Project: {formula:YbSnRh2,spaceGroup:Fm-3m,id:mp-865992} |
| RD_861826873301_000 | computation | NiZr in AFLOW crystal prototype A5B_cF24_216_ae_c (AuBe5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_861850834890_000 | computation | Reference Data From Materials Project: {formula:NbAlRu2,spaceGroup:Fm-3m,id:mp-11537} |
| RD_861852610853_000 | computation | Reference Data From Materials Project: {formula:Sr5Sb3,spaceGroup:Pcmn,id:mp-17739} |
| RD_861868789960_000 | computation | Reference Data From Materials Project: {formula:NpAs,spaceGroup:Fm-3m,id:mp-2186} |
| RD_861870105557_000 | computation | Reference Data From Materials Project: {formula:BaLi4,spaceGroup:P6_3/mmc,id:mp-210} |
| RD_861876368136_000 | computation | Reference Data From Materials Project: {formula:NaC,spaceGroup:I4_1/acd,id:mp-1267} |
| RD_861889211326_000 | computation | Reference Data From Materials Project: {formula:CeAsPd,spaceGroup:P6_3/mmc,id:mp-8948} |
| RD_861910811495_000 | computation | Reference Data From Materials Project: {formula:BaBiO3,spaceGroup:R-3,id:mp-23482} |
| RD_861914458401_000 | computation | Reference Data From Materials Project: {formula:Pt3O4,spaceGroup:Im-3m,id:mp-601193} |
| RD_861931592766_000 | computation | Reference Data From Materials Project: {formula:Zr3Au,spaceGroup:Pm-3n,id:mp-11263} |
| RD_861939756333_000 | computation | Reference Data From Materials Project: {formula:ScMo3O8,spaceGroup:P1,id:mp-25572} |
| RD_861946506729_000 | computation | Reference Data From Materials Project: {formula:Na3P6N11,spaceGroup:P2_13,id:mp-28161} |
| RD_861977821879_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:R3m,id:mp-557151} |
| RD_861998977171_000 | computation | Reference Data From Materials Project: {formula:Li5NbO5,spaceGroup:C2/m,id:mp-770649} |
| RD_862003062529_000 | computation | Reference Data From Materials Project: {formula:Li4Co5(P3O11)2,spaceGroup:P2_1/c,id:mp-31615} |
| RD_862008993023_000 | computation | Reference Data From Materials Project: {formula:Cu9P4(HO10)2,spaceGroup:P-1,id:mp-740764} |
| RD_862012766366_000 | computation | Reference Data From Materials Project: {formula:P2SN3Cl5O,spaceGroup:P2_12_12_1,id:mp-556186} |
| RD_862021075977_000 | computation | Reference Data From Materials Project: {formula:Pr3OsO7,spaceGroup:Cmcm,id:mp-31354} |
| RD_862023039211_000 | computation | Reference Data From Materials Project: {formula:Nd5Cu5O13,spaceGroup:P4/m,id:mp-554231} |
| RD_862025285812_000 | computation | Reference Data From Materials Project: {formula:Tm2TlAg,spaceGroup:Fm-3m,id:mp-866120} |
| RD_862025594649_000 | computation | Reference Data From Materials Project: {formula:Pr6RuBr10,spaceGroup:P-1,id:mp-570902} |
| RD_862026362618_000 | computation | Reference Data From Materials Project: {formula:Na2SbF5,spaceGroup:P2_12_12_1,id:mp-27936} |
| RD_862053537700_000 | computation | Reference Data From Materials Project: {formula:Li3MnF6,spaceGroup:P1,id:mp-769873} |
| RD_862057435717_000 | computation | Reference Data From Materials Project: {formula:Mn2Cu5P4(HO9)2,spaceGroup:P-1,id:mp-745163} |
| RD_862068644432_000 | computation | FeNi in AFLOW crystal prototype AB_tP2_123_a_d (CuAu). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_862073523007_000 | computation | Reference Data From Materials Project: {formula:HfCl4,spaceGroup:P2/c,id:mp-29422} |
| RD_862080448408_000 | computation | Reference Data From Materials Project: {formula:Sr2LiTl,spaceGroup:Fm-3m,id:mp-862746} |
| RD_862086179093_000 | computation | Reference Data From Materials Project: {formula:Rb3SnP3Se11,spaceGroup:P2_1/c,id:mp-570167} |
| RD_862097450129_000 | computation | Reference Data From Materials Project: {formula:NaCoAsCO7,spaceGroup:P2_1,id:mp-772678} |
| RD_862101323406_000 | computation | CdTe in AFLOW crystal prototype AB_oC8_63_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_862120869358_000 | computation | SiTi in AFLOW crystal prototype AB3_cF16_225_a_bc (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_862132317751_000 | computation | Reference Data From Materials Project: {formula:Li2Sb,spaceGroup:P-62c,id:mp-9563} |
| RD_862143363737_000 | computation | Reference Data From Materials Project: {formula:NaNbGeO5,spaceGroup:P2_1/c,id:mp-17164} |
| RD_862146169786_000 | computation | Reference Data From Materials Project: {formula:Bi6Br7,spaceGroup:Pmnn,id:mp-27709} |
| RD_862154191899_000 | computation | Reference Data From Materials Project: {formula:CdHClO,spaceGroup:P6_3mc,id:mp-644222} |
| RD_862164317722_000 | computation | Reference Data From Materials Project: {formula:Na3InCl6,spaceGroup:P-31c,id:mp-23503} |
| RD_862165301268_000 | computation | Reference Data From Materials Project: {formula:Sn2Pt,spaceGroup:Fm-3m,id:mp-19962} |
| RD_862168350642_000 | computation | Reference Data From Materials Project: {formula:SmAl2,spaceGroup:Fd-3m,id:mp-2358} |
| RD_862188878857_000 | computation | Reference Data From Materials Project: {formula:Li7Mn4(P2O7)4,spaceGroup:P1,id:mp-853275} |
| RD_862190907363_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3OF11,spaceGroup:P1,id:mp-868593} |
| RD_862192754993_000 | computation | Reference Data From Materials Project: {formula:PrCdAg2,spaceGroup:Fm-3m,id:mp-862760} |
| RD_862196979869_000 | computation | Reference Data From Materials Project: {formula:NaH2BrO5,spaceGroup:C2/c,id:mp-740746} |
| RD_862199301300_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_651041056797_000 and ClusterEnergyAndForces_7atom_Si__TE_651041056797_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_862209109831_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_862215996688_000 | computation | OSi in AFLOW crystal prototype A2B_aP12_1_8a_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_862219263336_000 | computation | Reference Data From Materials Project: {formula:Li9Co15O28,spaceGroup:P-1,id:mp-762878} |
| RD_862222516970_000 | computation | Reference Data From Materials Project: {formula:ZrTe2Br5,spaceGroup:C2/m,id:mp-28671} |
| RD_862225736678_000 | computation | Reference Data From Materials Project: {formula:C2(OF2)3,spaceGroup:P-1,id:mp-29479} |
| RD_862234749991_000 | computation | Reference Data From Materials Project: {formula:Nb3Ge,spaceGroup:Pm-3m,id:mp-571322} |
| RD_862240907935_000 | computation | Reference Data From Materials Project: {formula:U2CoO6,spaceGroup:P321,id:mp-540842} |
| RD_862259720892_000 | computation | Reference Data From Materials Project: {formula:VSi2,spaceGroup:P6_422,id:mp-11190} |
| RD_862261541174_000 | computation | Reference Data From Materials Project: {formula:HoCl3,spaceGroup:P6_3/mmc,id:mp-864662} |
| RD_862263276881_000 | computation | Reference Data From Materials Project: {formula:Dy3ReO7,spaceGroup:Ccmm,id:mp-555247} |
| RD_862281420587_000 | computation | Reference Data From Materials Project: {formula:CsGdSiS4,spaceGroup:P2_12_12_1,id:mp-630711} |
| RD_862290437707_000 | computation | Nb 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_862293715981_000 | computation | Reference Data From Materials Project: {formula:Ba21Al40,spaceGroup:P31m,id:mp-567701} |
| RD_862310090415_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3CoO8,spaceGroup:P-1,id:mp-770340} |
| RD_862312824221_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-766655} |
| RD_862327161394_000 | computation | Reference Data From Materials Project: {formula:KN3,spaceGroup:I4/mcm,id:mp-636056} |
| RD_862338089762_000 | computation | Reference Data From Materials Project: {formula:LiCu5(PO4)2,spaceGroup:P1,id:mp-779579} |
| RD_862347251780_000 | computation | Reference Data From Materials Project: {formula:K2CdN12,spaceGroup:C2/m,id:mp-27970} |
| RD_862352449668_000 | computation | Reference Data From Materials Project: {formula:Cs3AlO3,spaceGroup:P2_1/c,id:mp-562441} |
| RD_862358785730_000 | computation | Reference Data From Materials Project: {formula:TbSi2Rh3,spaceGroup:P6/mmm,id:mp-754875} |
| RD_862411070581_000 | computation | Co 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_862487428210_000 | computation | Reference Data From Materials Project: {formula:CrSiRu2,spaceGroup:Fm-3m,id:mp-865791} |
| RD_862492317136_000 | computation | Reference Data From Materials Project: {formula:RbLiSO4,spaceGroup:P2_1/c,id:mp-6211} |
| RD_862521654395_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_781577201457_000 and ClusterEnergyAndForces_3atom_Si__TE_781577201457_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_862536878557_000 | computation | Reference Data From Materials Project: {formula:Li4Fe7(OF7)2,spaceGroup:P-1,id:mp-764675} |
| RD_862554984416_000 | computation | Reference Data From Materials Project: {formula:UGa5Ni,spaceGroup:P4/mmm,id:mp-21251} |
| RD_862571992889_000 | computation | Reference Data From Materials Project: {formula:Li3V2(PO4)3,spaceGroup:P2/c,id:mp-32530} |
| RD_862582607095_000 | computation | Reference Data From Materials Project: {formula:Li4Cr2Fe5O12,spaceGroup:P2_1,id:mp-850397} |
| RD_862583905624_000 | computation | Reference Data From Materials Project: {formula:LiTi(PO3)4,spaceGroup:C2/m,id:mp-757639} |
| RD_862597527802_000 | computation | Reference Data From Materials Project: {formula:Sb2Pb2O7,spaceGroup:I2cm,id:mp-633099} |
| RD_862600935316_000 | computation | Reference Data From Materials Project: {formula:Co2O3F,spaceGroup:Ccme,id:mp-850970} |
| RD_862619059400_000 | computation | Reference Data From Materials Project: {formula:Y(PdO2)2,spaceGroup:I4_1/a,id:mp-15053} |
| RD_862633934174_000 | computation | Reference Data From Materials Project: {formula:ReTeSCl4,spaceGroup:I-4,id:mp-866713} |
| RD_862639156372_000 | computation | Reference Data From Materials Project: {formula:KNbCl6,spaceGroup:P2_1,id:mp-675801} |
| RD_862640272969_000 | computation | Reference Data From Materials Project: {formula:Rb19O3,spaceGroup:Fm-3c,id:mp-779582} |
| RD_862643768358_000 | computation | Reference Data From Materials Project: {formula:Rb2SeO4,spaceGroup:Pmnb,id:mp-4618} |
| RD_862645856595_000 | computation | Reference Data From Materials Project: {formula:Y(BH4)3,spaceGroup:Pa3,id:mp-571369} |
| RD_862649204885_000 | computation | Reference Data From Materials Project: {formula:Na2Gd2MgSi4(O6F)2,spaceGroup:P2_1/c,id:mp-557538} |
| RD_862654977121_000 | computation | Reference Data From Materials Project: {formula:AlSb,spaceGroup:Pa3,id:mp-15621} |
| RD_862684563076_000 | computation | Reference Data From Materials Project: {formula:NaSO2,spaceGroup:P2/c,id:mp-27500} |
| RD_862715331974_000 | computation | Reference Data From Materials Project: {formula:MnH8C2S2(NO2)2,spaceGroup:P2_1/c,id:mp-767297} |
| RD_862724834448_000 | computation | Reference Data From Materials Project: {formula:KCaF3,spaceGroup:Pm-3m,id:mp-4950} |
| RD_862735652762_000 | computation | Reference Data From Materials Project: {formula:Sc,spaceGroup:P6_122,id:mp-601273} |
| RD_862740475603_000 | computation | Reference Data From Materials Project: {formula:SrAu5,spaceGroup:P6/mmm,id:mp-1831} |
| RD_862742816585_000 | computation | Reference Data From Materials Project: {formula:YbErRh2,spaceGroup:Fm-3m,id:mp-865749} |
| RD_862743192368_000 | computation | Reference Data From Materials Project: {formula:Pm2CuOs,spaceGroup:Fm-3m,id:mp-863668} |
| RD_862747711996_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_218767425612_000 and ClusterEnergyAndForces_5atom_Si__TE_218767425612_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_862752693332_000 | computation | Reference Data From Materials Project: {formula:Na2FeSn(PO4)3,spaceGroup:P1,id:mp-694930} |
| RD_862754023482_000 | computation | Reference Data From Materials Project: {formula:ReC,spaceGroup:Fm-3m,id:mp-10709} |
| RD_862758051389_000 | computation | Reference Data From Materials Project: {formula:Cs2Zr7CI18,spaceGroup:R-3,id:mp-571150} |
| RD_862764462528_000 | computation | Reference Data From Materials Project: {formula:Re,spaceGroup:Fm-3m,id:mp-8642} |
| RD_862784904149_000 | computation | Reference Data From Materials Project: {formula:Li6Co5(P2O7)4,spaceGroup:P-1,id:mp-769575} |
| RD_862793641759_000 | computation | Reference Data From Materials Project: {formula:Ti2MoPt,spaceGroup:Fm-3m,id:mp-865803} |
| RD_862885398825_000 | computation | CSi in AFLOW crystal prototype AB_hP10_156_2a2bc_2a2bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_862893746364_000 | computation | Reference Data From Materials Project: {formula:Dy10Ti6O27,spaceGroup:Cm,id:mp-37310} |
| RD_862898499837_000 | computation | MgO in AFLOW crystal prototype AB_cP12_223_c_d (metal-oxide; Mg1O1, ICSD #181465). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_862899146992_000 | computation | Reference Data From Materials Project: {formula:TmAl3,spaceGroup:Pm-3m,id:mp-768} |
| RD_862902655608_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:Pn2_1a,id:mp-761386} |
| RD_862913149380_000 | computation | Reference Data From Materials Project: {formula:SrAl2O4,spaceGroup:P6_3,id:mp-5492} |
| RD_862916689232_000 | computation | Reference Data From Materials Project: {formula:Yb5Li2B3O13,spaceGroup:P2_1/m,id:mp-555910} |
| RD_862930026508_000 | computation | Reference Data From Materials Project: {formula:BaPbO3,spaceGroup:I4/mcm,id:mp-20991} |
| RD_862960770984_000 | computation | Reference Data From Materials Project: {formula:V2P3O10,spaceGroup:P2_1/m,id:mp-540351} |
| RD_862988660560_000 | computation | Reference Data From Materials Project: {formula:Pu2Co,spaceGroup:P-62m,id:mp-20026} |
| RD_862992665618_000 | computation | Reference Data From Materials Project: {formula:Ca(PIr)2,spaceGroup:P3_221,id:mp-11168} |
| RD_862995071258_000 | computation | Reference Data From Materials Project: {formula:LaSnPt,spaceGroup:P-62m,id:mp-13250} |
| RD_863009791329_000 | computation | Reference Data From Materials Project: {formula:LiB2H3O5,spaceGroup:Pncn,id:mp-24560} |
| RD_863023164587_000 | computation | Reference Data From Materials Project: {formula:LiSb(PO3)4,spaceGroup:P2_1/c,id:mp-26675} |
| RD_863027233173_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I4/mcm,id:mp-554175} |
| RD_863035870661_000 | computation | Reference Data From Materials Project: {formula:Cr3Ir,spaceGroup:Pm-3n,id:mp-1609} |
| RD_863037870133_000 | computation | TeZn 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_863046567395_000 | computation | Reference Data From Materials Project: {formula:HfSnRh2,spaceGroup:Fm-3m,id:mp-866221} |
| RD_863056261912_000 | computation | Reference Data From Materials Project: {formula:TiB,spaceGroup:Pmcn,id:mp-7857} |
| RD_863060317239_000 | computation | Reference Data From Materials Project: {formula:Li4Cu7(PO4)6,spaceGroup:Cm,id:mp-761936} |
| RD_863082956906_000 | computation | Reference Data From Materials Project: {formula:Cd2Os2O7,spaceGroup:Fd-3m,id:mp-5950} |
| RD_863106651444_000 | computation | Reference Data From Materials Project: {formula:CuBiSCl2,spaceGroup:Cmcm,id:mp-554238} |
| RD_863119323713_000 | computation | Reference Data From Materials Project: {formula:Li4Nb2Fe3O10,spaceGroup:P-1,id:mp-769502} |
| RD_863124907241_000 | computation | Reference Data From Materials Project: {formula:Cs2NaInF6,spaceGroup:Fm-3m,id:mp-13898} |
| RD_863137046147_000 | computation | Reference Data From Materials Project: {formula:Mn(PO3)4,spaceGroup:C2/m,id:mp-32018} |
| RD_863138461026_000 | computation | Reference Data From Materials Project: {formula:Be12V,spaceGroup:I4/mmm,id:mp-571438} |
| RD_863139297733_000 | computation | Reference Data From Materials Project: {formula:Na3(CuS)4,spaceGroup:Pmcb,id:mp-27321} |
| RD_863143936671_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(H2O3)2,spaceGroup:P2_12_12_1,id:mp-541476} |
| RD_863157018405_000 | computation | Reference Data From Materials Project: {formula:Te2MoCl4O,spaceGroup:P2_1/c,id:mp-565472} |
| RD_863167275308_000 | computation | Reference Data From Materials Project: {formula:LaPd5,spaceGroup:P6/mmm,id:mp-30753} |
| RD_863173776951_000 | computation | Reference Data From Materials Project: {formula:CaMgB6H12O17,spaceGroup:P2/c,id:mp-781555} |
| RD_863186709572_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2Ni3O10,spaceGroup:P-1,id:mp-771442} |
| RD_863213302305_000 | computation | Reference Data From Materials Project: {formula:KGa(Te3O7)2,spaceGroup:Pa3,id:mp-559730} |
| RD_863213659573_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571654} |
| RD_863234027910_000 | computation | Reference Data From Materials Project: {formula:Li3(NiO2)5,spaceGroup:P-1,id:mp-762930} |
| RD_863237106490_000 | computation | Reference Data From Materials Project: {formula:La(Mo3Se4)2,spaceGroup:R-3,id:mp-676259} |
| RD_863237250829_000 | computation | Reference Data From Materials Project: {formula:CsLa(SO4)2,spaceGroup:P2_1/c,id:mp-560260} |
| RD_863241791429_000 | computation | Reference Data From Materials Project: {formula:Mn3ZnC,spaceGroup:Pm-3m,id:mp-2930} |
| RD_863244996501_000 | computation | Reference Data From Materials Project: {formula:Li2MnVP2(HO5)2,spaceGroup:P1,id:mp-776798} |
| RD_863266462076_000 | computation | Reference Data From Materials Project: {formula:ScSnAu,spaceGroup:F-43m,id:mp-2894} |
| RD_863273901710_000 | computation | Reference Data From Materials Project: {formula:Tl(BH)6,spaceGroup:Fm3,id:mp-23691} |
| RD_863274294818_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_998347814658_000 and ClusterEnergyAndForces_3atom_Si__TE_998347814658_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_863301750026_000 | computation | Reference Data From Materials Project: {formula:Li5Mn8Fe11O32,spaceGroup:Cm,id:mp-771896} |
| RD_863315849847_000 | computation | Reference Data From Materials Project: {formula:Nd(SiPd)2,spaceGroup:I4/mmm,id:mp-4323} |
| RD_863321209950_000 | computation | Vacancy Diffusion Properties from DFT Calculation: La, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-156) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_863322902310_000 | computation | Reference Data From Materials Project: {formula:PmCaPd2,spaceGroup:Fm-3m,id:mp-862884} |
| RD_863336518266_000 | computation | Reference Data From Materials Project: {formula:K3Na(SO4)2,spaceGroup:P-3m1,id:mp-22457} |
| RD_863339846785_000 | computation | Reference Data From Materials Project: {formula:Sr2LiCBr3N2,spaceGroup:Fd-3m,id:mp-569782} |
| RD_863342181755_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P-1,id:mp-768098} |
| RD_863362155507_000 | computation | Reference Data From Materials Project: {formula:Cs2As2OF10,spaceGroup:P2_1/m,id:mp-557115} |
| RD_863444102074_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P-1,id:mp-778800} |
| RD_863445798956_000 | computation | Reference Data From Materials Project: {formula:Ca2MgSi2O7,spaceGroup:P2_1/c,id:mp-559083} |
| RD_863463587594_000 | computation | Reference Data From Materials Project: {formula:LaMn7O12,spaceGroup:Im3,id:mp-567029} |
| RD_863504335250_000 | computation | Reference Data From Materials Project: {formula:Sc2ZnPt,spaceGroup:Fm-3m,id:mp-862258} |
| RD_863506837995_000 | computation | Reference Data From Materials Project: {formula:Ca3SiBr2,spaceGroup:R3m,id:mp-570142} |
| RD_863526947252_000 | computation | Reference Data From Materials Project: {formula:LiMn2(CoO4)2,spaceGroup:C2/m,id:mp-778584} |
| RD_863531732071_000 | computation | Reference Data From Materials Project: {formula:Na3(WO3)4,spaceGroup:Im-3m,id:mp-35005} |
| RD_863532604714_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3NiO8,spaceGroup:P2_13,id:mp-775448} |
| RD_863544601592_000 | computation | Reference Data From Materials Project: {formula:Nd4Ag2Se7,spaceGroup:Pc,id:mp-675678} |
| RD_863563637051_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_863587949255_000 | computation | Reference Data From Materials Project: {formula:RbAl3(P3O10)2,spaceGroup:C222_1,id:mp-555621} |
| RD_863597150734_000 | computation | Reference Data From Materials Project: {formula:Ba2LuNbO6,spaceGroup:Fm-3m,id:mp-12644} |
| RD_863605342868_000 | computation | Reference Data From Materials Project: {formula:Sn(PO3)2,spaceGroup:P2_1/c,id:mp-767076} |
| RD_863605617087_000 | computation | Reference Data From Materials Project: {formula:BiBrO,spaceGroup:P4/nmm,id:mp-23072} |
| RD_863606842339_000 | computation | Reference Data From Materials Project: {formula:Ce(Al4Fe)2,spaceGroup:Pmcb,id:mp-607077} |
| RD_863608100184_000 | computation | Reference Data From Materials Project: {formula:MnSi6Pb8O21,spaceGroup:R-3c,id:mp-699587} |
| RD_863635264056_000 | computation | Reference Data From Materials Project: {formula:K2BeO2,spaceGroup:P2_1/c,id:mp-27915} |
| RD_863640057988_000 | computation | Reference Data From Materials Project: {formula:TaInS2,spaceGroup:P-6m2,id:mp-22332} |
| RD_863659739734_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:P-1,id:mp-850761} |
| RD_863663406622_000 | computation | Reference Data From Materials Project: {formula:Ca5DyTi5Fe(SiO5)6,spaceGroup:P1,id:mp-743624} |
| RD_863672163832_000 | computation | Reference Data From Materials Project: {formula:BeAlIr2,spaceGroup:Fm-3m,id:mp-865966} |
| RD_863672750296_000 | computation | Reference Data From Materials Project: {formula:Li6Ti2O7,spaceGroup:C2/c,id:mp-772055} |
| RD_863689874203_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2OF7,spaceGroup:P1,id:mp-767009} |
| RD_863707086374_000 | computation | Reference Data From Materials Project: {formula:CoCl2,spaceGroup:P-3m1,id:mp-696114} |
| RD_863733438698_000 | computation | Reference Data From Materials Project: {formula:Sr4(PPd)5,spaceGroup:Ccmm,id:mp-28201} |
| RD_863735584823_000 | computation | Reference Data From Materials Project: {formula:VPO5,spaceGroup:Pnma,id:mp-32486} |
| RD_863749118406_000 | computation | Reference Data From Materials Project: {formula:TiAg,spaceGroup:P4/mmm,id:mp-1961} |
| RD_863752567205_000 | computation | Reference Data From Materials Project: {formula:Li2FeSi3O8,spaceGroup:P2_1,id:mp-767149} |
| RD_863753590624_000 | computation | Reference Data From Materials Project: {formula:Na2ZnSi3O8,spaceGroup:P2_1,id:mp-6481} |
| RD_863759107882_000 | computation | Reference Data From Materials Project: {formula:Rb4H6C2O9,spaceGroup:C2/c,id:mp-542063} |
| RD_863761369154_000 | computation | Reference Data From Materials Project: {formula:Zr2CoP,spaceGroup:P2_1/m,id:mp-29152} |
| RD_863787323483_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(SiO3)2,spaceGroup:Fdd2,id:mp-863911} |
| RD_863788203850_000 | computation | Reference Data From Materials Project: {formula:NbZnCo2,spaceGroup:Fm-3m,id:mp-864857} |
| RD_863793912434_000 | computation | Reference Data From Materials Project: {formula:Ba2CaOsO6,spaceGroup:Fm-3m,id:mp-6739} |
| RD_863847106606_000 | computation | Reference Data From Materials Project: {formula:RbFeBP2HO9,spaceGroup:P2_1/c,id:mp-25761} |
| RD_863855482702_000 | computation | B in AFLOW crystal prototype A_hR15_166_ac2h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_863863875910_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3CuO8,spaceGroup:P6_3mc,id:mp-771181} |
| RD_863885265121_000 | computation | Reference Data From Materials Project: {formula:NaLi3Ti2Fe2(PO4)6,spaceGroup:P1,id:mp-744690} |
| RD_863901321531_000 | computation | Reference Data From Materials Project: {formula:Mg2In,spaceGroup:P-62m,id:mp-31326} |
| RD_863912237971_000 | computation | Reference Data From Materials Project: {formula:La2IrPd,spaceGroup:Fm-3m,id:mp-861916} |
| RD_863920433736_000 | computation | BN in AFLOW crystal prototype AB_mC16_9_2a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_863928281132_000 | computation | Reference Data From Materials Project: {formula:Ba9(RhO3)8,spaceGroup:R-3c,id:mp-554262} |
| RD_863939501884_000 | computation | AuCu in AFLOW crystal prototype AB_tP2_123_a_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_863945412805_000 | computation | Reference Data From Materials Project: {formula:Y(BRu)4,spaceGroup:I4_1/acd,id:mp-10138} |
| RD_863983748120_000 | computation | Reference Data From Materials Project: {formula:Li4CrFe3O8,spaceGroup:P-1,id:mp-770185} |
| RD_863984592906_000 | computation | Reference Data From Materials Project: {formula:Fe2Te2W(CO)10,spaceGroup:P-1,id:mp-566216} |
| RD_864012523817_000 | computation | Reference Data From Materials Project: {formula:K5CeFe2(NO2)12,spaceGroup:Pn3,id:mp-687255} |
| RD_864016571120_000 | computation | Reference Data From Materials Project: {formula:HfZrO4,spaceGroup:P2_1/c,id:mp-754134} |
| RD_864016818654_000 | computation | Reference Data From Materials Project: {formula:NbOF2,spaceGroup:Immm,id:mp-752474} |
| RD_864017117153_000 | computation | Reference Data From Materials Project: {formula:VFeSb,spaceGroup:F-43m,id:mp-10756} |
| RD_864020074774_000 | computation | Reference Data From Materials Project: {formula:Cr3Ge,spaceGroup:Pm-3n,id:mp-20685} |
| RD_864026305904_000 | computation | Reference Data From Materials Project: {formula:AgHgAsS3,spaceGroup:Cc,id:mp-6215} |
| RD_864028963249_000 | computation | Reference Data From Materials Project: {formula:CdFeO3,spaceGroup:Pbnm,id:mp-777146} |
| RD_864044037181_000 | computation | Reference Data From Materials Project: {formula:BaAg2GeSe4,spaceGroup:I222,id:mp-569790} |
| RD_864045400956_000 | computation | Reference Data From Materials Project: {formula:LiPr2Ru,spaceGroup:Fm-3m,id:mp-861661} |
| RD_864047511305_000 | computation | Reference Data From Materials Project: {formula:CoO2,spaceGroup:C2/m,id:mp-556750} |
| RD_864059589097_000 | computation | Reference Data From Materials Project: {formula:Pr3CCl5,spaceGroup:C2/c,id:mp-571490} |
| RD_864060821901_000 | computation | Reference Data From Materials Project: {formula:LiFeRh2,spaceGroup:Fm-3m,id:mp-862290} |
| RD_864070523663_000 | computation | Reference Data From Materials Project: {formula:Li4Mn(PO4)2,spaceGroup:P2_1/c,id:mp-32008} |
| RD_864077611828_000 | computation | Reference Data From Materials Project: {formula:Fe2Mo4O7,spaceGroup:C2/m,id:mp-542150} |
| RD_864083212642_000 | computation | Reference Data From Materials Project: {formula:Ti3Se4,spaceGroup:P6_3/m,id:mp-9227} |
| RD_864086812199_000 | computation | Reference Data From Materials Project: {formula:DyInPt,spaceGroup:P-62m,id:mp-22384} |
| RD_864098461596_000 | computation | Reference Data From Materials Project: {formula:Ce6Y2O15,spaceGroup:Cc,id:mp-758094} |
| RD_864104718226_000 | computation | Reference Data From Materials Project: {formula:V3O5F,spaceGroup:Cm,id:mp-763319} |
| RD_864109615281_000 | computation | Reference Data From Materials Project: {formula:Al6C3N2,spaceGroup:R-3m,id:mp-5798} |
| RD_864118668013_000 | computation | Reference Data From Materials Project: {formula:Li3MnO2F,spaceGroup:Pnnm,id:mp-767306} |
| RD_864123038611_000 | computation | Reference Data From Materials Project: {formula:Ca4I6O,spaceGroup:P6_3mc,id:mp-755949} |
| RD_864135528836_000 | computation | Reference Data From Materials Project: {formula:KErP4(H2O9)2,spaceGroup:C2/c,id:mp-707511} |
| RD_864136753243_000 | computation | Reference Data From Materials Project: {formula:Gd2InPd2,spaceGroup:P4/mbm,id:mp-20654} |
| RD_864158677551_000 | computation | Reference Data From Materials Project: {formula:NdAgAu2,spaceGroup:Fm-3m,id:mp-864892} |
| RD_864159415953_000 | computation | Reference Data From Materials Project: {formula:LiSiBiO4,spaceGroup:Pb2_1a,id:mp-757383} |
| RD_864172667704_000 | computation | Reference Data From Materials Project: {formula:Sr3PbO,spaceGroup:Pm-3m,id:mp-19944} |
| RD_864209808160_000 | computation | Reference Data From Materials Project: {formula:Al2Cd(Si5O12)2,spaceGroup:P1,id:mp-686541} |
| RD_864237038364_000 | computation | Reference Data From Materials Project: {formula:Er3O2F5,spaceGroup:Pbnm,id:mp-560114} |
| RD_864320925723_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_864327877270_000 | computation | Reference Data From Materials Project: {formula:TlTeF5,spaceGroup:Pcmn,id:mp-29903} |
| RD_864335561439_000 | computation | Reference Data From Materials Project: {formula:KI(OF)2,spaceGroup:Pbc2_1,id:mp-558861} |
| RD_864338999217_000 | computation | Reference Data From Materials Project: {formula:Cs(FeSb)2,spaceGroup:I4/mmm,id:mp-12119} |
| RD_864352723886_000 | computation | Reference Data From Materials Project: {formula:TmHO2,spaceGroup:Pbnm,id:mp-754004} |
| RD_864354831519_000 | computation | Reference Data From Materials Project: {formula:Na3HfF7,spaceGroup:Cm,id:mp-34579} |
| RD_864381417873_000 | computation | Reference Data From Materials Project: {formula:Np(SiIr)2,spaceGroup:P4/nmm,id:mp-22433} |
| RD_864387070663_000 | computation | Reference Data From Materials Project: {formula:YScBe,spaceGroup:F-43m,id:mp-631471} |
| RD_864395393950_000 | computation | AlLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_864396300355_000 | computation | Reference Data From Materials Project: {formula:Na3Mn3O8,spaceGroup:P4_332,id:mp-780531} |
| RD_864428412631_000 | computation | Reference Data From Materials Project: {formula:CeFeGe3,spaceGroup:I4mm,id:mp-20722} |
| RD_864434425191_000 | computation | Reference Data From Materials Project: {formula:UCuP2,spaceGroup:I4/mmm,id:mp-30534} |
| RD_864453546512_000 | computation | Reference Data From Materials Project: {formula:NdIr3,spaceGroup:Pm-3m,id:mp-1996} |
| RD_864465766441_000 | computation | Reference Data From Materials Project: {formula:LaTlO3,spaceGroup:P6_3mc,id:mp-29257} |
| RD_864480570369_000 | computation | Reference Data From Materials Project: {formula:UInNi2,spaceGroup:Fm-3m,id:mp-646821} |
| RD_864484084263_000 | computation | Reference Data From Materials Project: {formula:Ti2(SO4)3,spaceGroup:P2_1/c,id:mp-768459} |
| RD_864495019556_000 | computation | Reference Data From Materials Project: {formula:Lu2CdIn,spaceGroup:Fm-3m,id:mp-866211} |
| RD_864517009077_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)4,spaceGroup:P2_1,id:mp-763623} |
| RD_864523354054_000 | computation | Reference Data From Materials Project: {formula:MnSnPt,spaceGroup:F-43m,id:mp-21418} |
| RD_864543400789_000 | computation | Reference Data From Materials Project: {formula:NbF5,spaceGroup:C2/m,id:mp-18687} |
| RD_864590741128_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:P-43m,id:mp-551736} |
| RD_864593324092_000 | computation | Reference Data From Materials Project: {formula:Li5V5(NiO6)2,spaceGroup:C2,id:mp-775091} |
| RD_864608223268_000 | computation | Reference Data From Materials Project: {formula:MgSbPd,spaceGroup:F-43m,id:mp-10183} |
| RD_864636137506_000 | computation | Reference Data From Materials Project: {formula:Hg2SeO3,spaceGroup:P2_1/c,id:mp-30286} |
| RD_864637091547_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P6_3mc,id:mp-561286} |
| RD_864637967953_000 | computation | Reference Data From Materials Project: {formula:Mg3Ge,spaceGroup:P6_3/m,id:mp-642855} |
| RD_864701919199_000 | computation | Reference Data From Materials Project: {formula:YbInRh2,spaceGroup:Fm-3m,id:mp-865774} |
| RD_864721705296_000 | computation | Reference Data From Materials Project: {formula:PmCl3,spaceGroup:P6_3/mmc,id:mp-863658} |
| RD_864730656652_000 | computation | Reference Data From Materials Project: {formula:Ba2(InP)5,spaceGroup:Pmnb,id:mp-642642} |
| RD_864733294021_000 | computation | Reference Data From Materials Project: {formula:Cs3Cr2Br9,spaceGroup:P6_3/mmc,id:mp-23451} |
| RD_864741777461_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_864751709391_000 | computation | Reference Data From Materials Project: {formula:Er(SiCu)2,spaceGroup:I4/mmm,id:mp-4305} |
| RD_864752730065_000 | computation | Reference Data From Materials Project: {formula:In3Pd2,spaceGroup:P-3m1,id:mp-510437} |
| RD_864787529752_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Pcmn,id:mp-25614} |
| RD_864812598162_000 | computation | Reference Data From Materials Project: {formula:KTiBr3,spaceGroup:P6_3,id:mp-567718} |
| RD_864830676516_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:Pnma,id:mp-765031} |
| RD_864839984329_000 | computation | Reference Data From Materials Project: {formula:K6Sb2H18S8O9,spaceGroup:P2_1,id:mp-695307} |
| RD_864842702664_000 | computation | Reference Data From Materials Project: {formula:Pd17Se15,spaceGroup:Pm-3m,id:mp-21765} |
| RD_864844331085_000 | computation | Reference Data From Materials Project: {formula:SnP3,spaceGroup:R-3m,id:mp-7541} |
| RD_864890670653_000 | computation | Reference Data From Materials Project: {formula:Li2CuF5,spaceGroup:P-1,id:mp-762326} |
| RD_864892106592_000 | computation | Reference Data From Materials Project: {formula:CrPd3,spaceGroup:Pm-3m,id:mp-865786} |
| RD_864894765308_000 | computation | Reference Data From Materials Project: {formula:BaTlHg2,spaceGroup:Fm-3m,id:mp-865984} |
| RD_864929295185_000 | computation | Reference Data From Materials Project: {formula:Cr3PtN,spaceGroup:Pm-3m,id:mp-10374} |
| RD_864948228602_000 | computation | NU 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_864958121367_000 | computation | Reference Data From Materials Project: {formula:LiNi2P3O10,spaceGroup:P2_1/m,id:mp-19667} |
| RD_864959906534_000 | computation | Reference Data From Materials Project: {formula:KZrCuS3,spaceGroup:Cmcm,id:mp-9317} |
| RD_864964901388_000 | computation | Reference Data From Materials Project: {formula:Ta2H4O7,spaceGroup:Fddd,id:mp-625886} |
| RD_864975033570_000 | computation | Reference Data From Materials Project: {formula:LiIn(SiO3)2,spaceGroup:C2/c,id:mp-6240} |
| RD_864982504304_000 | computation | Reference Data From Materials Project: {formula:CuMoO4,spaceGroup:P-1,id:mp-619545} |
| RD_864986505817_000 | computation | Reference Data From Materials Project: {formula:Na(CoO2)3,spaceGroup:R3,id:mp-690518} |
| RD_865002381119_000 | computation | Reference Data From Materials Project: {formula:GdSnAu,spaceGroup:P6_3mc,id:mp-20434} |
| RD_865024317511_000 | computation | Reference Data From Materials Project: {formula:LiHO,spaceGroup:C2me,id:mp-625998} |
| RD_865045912224_000 | computation | Reference Data From Materials Project: {formula:HfVF6,spaceGroup:Fm-3m,id:mp-557938} |
| RD_865049222912_000 | computation | Reference Data From Materials Project: {formula:Na3FePCO7,spaceGroup:P2_1/m,id:mp-24996} |
| RD_865100264450_000 | computation | Reference Data From Materials Project: {formula:KCu2AsS3,spaceGroup:P-1,id:mp-554421} |
| RD_865103157183_000 | computation | Reference Data From Materials Project: {formula:TlIO3,spaceGroup:R3m,id:mp-22981} |
| RD_865104234713_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_386259955067_000 and ClusterEnergyAndForces_6atom_Si__TE_386259955067_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_865104551329_000 | computation | Reference Data From Materials Project: {formula:GdP,spaceGroup:Fm-3m,id:mp-510401} |
| RD_865143871348_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763097} |
| RD_865166114059_000 | computation | Reference Data From Materials Project: {formula:Mn3ZnN,spaceGroup:Pm-3m,id:mp-15805} |
| RD_865169012454_000 | computation | Reference Data From Materials Project: {formula:Li2FeBO4,spaceGroup:Pmn2_1,id:mp-770663} |
| RD_865169671817_000 | computation | Reference Data From Materials Project: {formula:Cu2Se,spaceGroup:Cm,id:mp-684525} |
| RD_865188041123_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)5,spaceGroup:P2_1/c,id:mp-504206} |
| RD_865203228541_000 | computation | OSi in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_865211185269_000 | computation | Reference Data From Materials Project: {formula:Er2C3,spaceGroup:I-43d,id:mp-9544} |
| RD_865224261918_000 | computation | Reference Data From Materials Project: {formula:AsS4N4F5,spaceGroup:P2_1/m,id:mp-559296} |
| RD_865234938584_000 | computation | Reference Data From Materials Project: {formula:ScGaO3,spaceGroup:P6_3/mmc,id:mp-754165} |
| RD_865241765447_000 | computation | Reference Data From Materials Project: {formula:Sm3(Sb7Te12)2,spaceGroup:P1,id:mp-675760} |
| RD_865244131999_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:P-1,id:mp-585266} |
| RD_865245042305_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_680519101991_000 and ClusterEnergyAndForces_4atom_Si__TE_680519101991_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_865250435949_000 | computation | Reference Data From Materials Project: {formula:TiPt8,spaceGroup:I4/mmm,id:mp-30852} |
| RD_865259309041_000 | computation | Reference Data From Materials Project: {formula:KMoP2O7,spaceGroup:P2_1/c,id:mp-566832} |
| RD_865261320608_000 | computation | Reference Data From Materials Project: {formula:Sr3Al2O6,spaceGroup:Pa3,id:mp-3393} |
| RD_865263039809_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2Co3O10,spaceGroup:P-1,id:mp-762831} |
| RD_865291860182_000 | computation | Reference Data From Materials Project: {formula:Mn(HO)2,spaceGroup:P3m1,id:mp-625668} |
| RD_865325718157_000 | computation | Reference Data From Materials Project: {formula:CuPH6NO5,spaceGroup:P2_1mn,id:mp-510292} |
| RD_865326463275_000 | computation | Reference Data From Materials Project: {formula:TlSb3S5,spaceGroup:P2_1/c,id:mp-27515} |
| RD_865391059562_000 | computation | Reference Data From Materials Project: {formula:LiNi5O5F,spaceGroup:P4/mmm,id:mp-765891} |
| RD_865399054475_000 | computation | Reference Data From Materials Project: {formula:Hg7(P2Br3)2,spaceGroup:P2_1/c,id:mp-541403} |
| RD_865421975607_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_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_865428972410_000 | computation | Reference Data From Materials Project: {formula:Rb4Ti2P6Se25,spaceGroup:F2dd,id:mp-567491} |
| RD_865433393530_000 | computation | Reference Data From Materials Project: {formula:LiFe2OF5,spaceGroup:P1,id:mp-776722} |
| RD_865496287149_000 | computation | Reference Data From Materials Project: {formula:SrZrO3,spaceGroup:Pm-3m,id:mp-3323} |
| RD_865500623774_000 | computation | Reference Data From Materials Project: {formula:DyCuGe,spaceGroup:P6_3mc,id:mp-20010} |
| RD_865502200014_000 | computation | Reference Data From Materials Project: {formula:CdHg6(As2Br3)2,spaceGroup:Pa3,id:mp-567910} |
| RD_865516882320_000 | computation | Reference Data From Materials Project: {formula:Sr(InS2)2,spaceGroup:Fddd,id:mp-21781} |
| RD_865520887920_000 | computation | Reference Data From Materials Project: {formula:K4SnO3,spaceGroup:Pbca,id:mp-14988} |
| RD_865529098089_000 | computation | Reference Data From Materials Project: {formula:ZrB2,spaceGroup:P6/mmm,id:mp-1472} |
| RD_865529227187_000 | computation | Reference Data From Materials Project: {formula:Pu3In,spaceGroup:Pm-3m,id:mp-614895} |
| RD_865549503724_000 | computation | Reference Data From Materials Project: {formula:LuRu,spaceGroup:Pm-3m,id:mp-11495} |
| RD_865567333965_000 | computation | Reference Data From Materials Project: {formula:SrCr(Si2O5)2,spaceGroup:P4/ncc,id:mp-19508} |
| RD_865582103140_000 | computation | Reference Data From Materials Project: {formula:Pr(FeP3)4,spaceGroup:Im3,id:mp-16430} |
| RD_865597817222_000 | computation | Reference Data From Materials Project: {formula:Rb2TaAgS4,spaceGroup:Fddd,id:mp-15217} |
| RD_865606935846_000 | computation | Reference Data From Materials Project: {formula:MgZnAu2,spaceGroup:Fm-3m,id:mp-864922} |
| RD_865610223422_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO3)5,spaceGroup:Cc,id:mp-763719} |
| RD_865611763803_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:P-42m,id:mp-763348} |
| RD_865620959641_000 | computation | Reference Data From Materials Project: {formula:Ba2ScIrO6,spaceGroup:Fm-3m,id:mp-10302} |
| RD_865629424402_000 | computation | Reference Data From Materials Project: {formula:MnVRu2,spaceGroup:Fm-3m,id:mp-864983} |
| RD_865632517186_000 | computation | Reference Data From Materials Project: {formula:Cr3(CoO6)2,spaceGroup:P2_1/c,id:mp-868664} |
| RD_865649567946_000 | computation | Reference Data From Materials Project: {formula:TmMg,spaceGroup:Pm-3m,id:mp-1505} |
| RD_865655611110_000 | computation | Reference Data From Materials Project: {formula:KV(CuSe2)2,spaceGroup:Cc2m,id:mp-10091} |
| RD_865661523569_000 | computation | Reference Data From Materials Project: {formula:FeS,spaceGroup:P6_3/mmc,id:mp-2099} |
| RD_865667298567_000 | computation | Reference Data From Materials Project: {formula:CrAsRh,spaceGroup:P-62m,id:mp-15683} |
| RD_865696500798_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570511} |
| RD_865705634176_000 | computation | Reference Data From Materials Project: {formula:Na3SiTe3,spaceGroup:P2_1/c,id:mp-17291} |
| RD_865714344920_000 | computation | Reference Data From Materials Project: {formula:CaCr2Cu3(SbO6)2,spaceGroup:Pn3,id:mp-510534} |
| RD_865717991542_000 | computation | Reference Data From Materials Project: {formula:Li2Mg3Ti6O16,spaceGroup:P2_1,id:mp-758770} |
| RD_865720204392_000 | computation | Reference Data From Materials Project: {formula:LiVF6,spaceGroup:P2_1,id:mp-766926} |
| RD_865745169528_000 | computation | Reference Data From Materials Project: {formula:Li3Co(BO3)2,spaceGroup:P2_1/c,id:mp-779853} |
| RD_865754230155_000 | computation | Reference Data From Materials Project: {formula:YbSbPd,spaceGroup:F-43m,id:mp-571363} |
| RD_865762717058_000 | computation | Reference Data From Materials Project: {formula:Ge3Pb5O11,spaceGroup:P3,id:mp-557340} |
| RD_865775153102_000 | computation | Reference Data From Materials Project: {formula:V2O5,spaceGroup:Pmnm,id:mp-624689} |
| RD_865784861904_000 | computation | Reference Data From Materials Project: {formula:LaAlGe,spaceGroup:I4_1md,id:mp-11511} |
| RD_865803632021_000 | computation | Reference Data From Materials Project: {formula:Sm2Zr2O7,spaceGroup:C2/m,id:mp-530294} |
| RD_865823646143_000 | computation | Reference Data From Materials Project: {formula:Mn3(CoO4)2,spaceGroup:Pnm2_1,id:mp-540543} |
| RD_865828312431_000 | computation | Reference Data From Materials Project: {formula:Tb(SiAg)2,spaceGroup:I4/mmm,id:mp-4614} |
| RD_865842290374_000 | computation | Reference Data From Materials Project: {formula:RbErSe2,spaceGroup:R-3m,id:mp-10784} |
| RD_865844828594_000 | computation | Reference Data From Materials Project: {formula:InCuO2,spaceGroup:P6_3/mmc,id:mp-549158} |
| RD_865847248055_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_893952188963_000 and ClusterEnergyAndForces_7atom_Si__TE_893952188963_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_865872005566_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2(SiO3)3,spaceGroup:P2_1/c,id:mp-849428} |
| RD_865879567742_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_994447413828_000 and ClusterEnergyAndForces_3atom_Si__TE_994447413828_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_865886905104_000 | computation | Reference Data From Materials Project: {formula:Sm3SnC,spaceGroup:Pm-3m,id:mp-10718} |
| RD_865902065082_000 | computation | Reference Data From Materials Project: {formula:TiO,spaceGroup:P6_3/mmc,id:mp-754333} |
| RD_865903230584_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(CO3)2,spaceGroup:F2dd,id:mp-767993} |
| RD_865903686204_000 | computation | Reference Data From Materials Project: {formula:LaPb3,spaceGroup:Pm-3m,id:mp-21432} |
| RD_865904352277_000 | computation | Reference Data From Materials Project: {formula:LiV2O5F,spaceGroup:P2_122_1,id:mp-766776} |
| RD_865908514788_000 | computation | Reference Data From Materials Project: {formula:Li2CoO2,spaceGroup:Immm,id:mp-774134} |
| RD_865911041323_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_586080358170_000 and ClusterEnergyAndForces_3atom_Si__TE_586080358170_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_865940400848_000 | computation | Reference Data From Materials Project: {formula:VNi3Sb2(PO4)6,spaceGroup:R3,id:mp-761810} |
| RD_865943840449_000 | computation | Reference Data From Materials Project: {formula:DyS,spaceGroup:Fm-3m,id:mp-2470} |
| RD_865949272478_000 | computation | GaN 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_865955053174_000 | computation | Reference Data From Materials Project: {formula:Pr3CuSnSe7,spaceGroup:P6_3,id:mp-17243} |
| RD_865995255740_000 | computation | Reference Data From Materials Project: {formula:CoAgO2,spaceGroup:P6_3/mmc,id:mp-19178} |
| RD_865998641154_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_866002421401_000 | computation | Reference Data From Materials Project: {formula:PdCl2,spaceGroup:Pmnn,id:mp-569008} |
| RD_866020876817_000 | computation | Reference Data From Materials Project: {formula:YbMgNiH4,spaceGroup:P2_13,id:mp-643246} |
| RD_866039025147_000 | computation | Reference Data From Materials Project: {formula:VSiTc2,spaceGroup:Fm-3m,id:mp-865472} |
| RD_866056733681_000 | computation | Reference Data From Materials Project: {formula:CdCu2(BO3)2,spaceGroup:P2_1/c,id:mp-560100} |
| RD_866061821601_000 | computation | Reference Data From Materials Project: {formula:Tm2FeC4,spaceGroup:Imcb,id:mp-7085} |
| RD_866063187497_000 | computation | Reference Data From Materials Project: {formula:WN3F5,spaceGroup:P2_1/c,id:mp-558743} |
| RD_866067490245_000 | computation | Reference Data From Materials Project: {formula:Ta4BTe8,spaceGroup:Pmcb,id:mp-505499} |
| RD_866074588284_000 | computation | Reference Data From Materials Project: {formula:Gd3TaO7,spaceGroup:C222_1,id:mp-769809} |
| RD_866116001851_000 | computation | Reference Data From Materials Project: {formula:Li2O,spaceGroup:Fm-3m,id:mp-1960} |
| RD_866146804236_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_484696636667_000 and ClusterEnergyAndForces_6atom_Si__TE_484696636667_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_866180233614_000 | computation | Reference Data From Materials Project: {formula:CaSiO3,spaceGroup:P2_1/c,id:mp-649676} |
| RD_866239205739_000 | computation | Reference Data From Materials Project: {formula:Yb2PbAu2,spaceGroup:P4_2/mnm,id:mp-542245} |
| RD_866243170706_000 | computation | Reference Data From Materials Project: {formula:TbSe,spaceGroup:Fm-3m,id:mp-1561} |
| RD_866256598290_000 | computation | Reference Data From Materials Project: {formula:Sr2CaIrO6,spaceGroup:P2_1/c,id:mp-15002} |
| RD_866274069514_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-850252} |
| RD_866283535067_000 | computation | Reference Data From Materials Project: {formula:BaCO3,spaceGroup:R3m,id:mp-4559} |
| RD_866289708597_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_866297078172_000 | computation | Reference Data From Materials Project: {formula:Sc2B6Rh,spaceGroup:Pmcb,id:mp-569116} |
| RD_866300767642_000 | computation | Reference Data From Materials Project: {formula:Ba2NiMoO6,spaceGroup:Fm-3m,id:mp-561738} |
| RD_866317693268_000 | computation | Reference Data From Materials Project: {formula:ScIr,spaceGroup:Pm-3m,id:mp-1129} |
| RD_866331297074_000 | computation | Reference Data From Materials Project: {formula:SrSi,spaceGroup:Pm-3m,id:mp-6907} |
| RD_866367055045_000 | computation | Reference Data From Materials Project: {formula:CsAg2I3,spaceGroup:Pmcn,id:mp-23496} |
| RD_866371873080_000 | computation | Reference Data From Materials Project: {formula:Li7CrFe3(PO4)6,spaceGroup:R3,id:mp-765435} |
| RD_866381112239_000 | computation | Reference Data From Materials Project: {formula:Ti3Zn2O8,spaceGroup:P4_332,id:mp-29104} |
| RD_866393524386_000 | computation | Reference Data From Materials Project: {formula:KTaO3,spaceGroup:Pm-3m,id:mp-3614} |
| RD_866404524996_000 | computation | Reference Data From Materials Project: {formula:K3InAu5,spaceGroup:Imcm,id:mp-867331} |
| RD_866420736053_000 | computation | Reference Data From Materials Project: {formula:Co3SnC12BrO12,spaceGroup:P6_3,id:mp-705298} |
| RD_866427223931_000 | computation | Reference Data From Materials Project: {formula:Li3Bi2(PO4)3,spaceGroup:C2/c,id:mp-759290} |
| RD_866436362826_000 | computation | Reference Data From Materials Project: {formula:Li(CoO2)2,spaceGroup:R3m,id:mp-771636} |
| RD_866437776491_000 | computation | Reference Data From Materials Project: {formula:Dy5Sn13,spaceGroup:Immm,id:mp-574085} |
| RD_866443380506_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4P3H12O19,spaceGroup:R3c,id:mp-762841} |
| RD_866446382293_000 | computation | Reference Data From Materials Project: {formula:S3(NCl)2,spaceGroup:P2_1,id:mp-27699} |
| RD_866457402470_000 | computation | CuTi in AFLOW crystal prototype A4B3_tI14_139_2e_ae. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_866503802322_000 | computation | Reference Data From Materials Project: {formula:CO2,spaceGroup:Pa3,id:mp-20066} |
| RD_866504269354_000 | computation | Reference Data From Materials Project: {formula:Ba6Na2Cr2Ru2O17,spaceGroup:P6_3/mmc,id:mp-565759} |
| RD_866506247718_000 | computation | Reference Data From Materials Project: {formula:YbZn2,spaceGroup:Imcm,id:mp-657} |
| RD_866508648453_000 | computation | Reference Data From Materials Project: {formula:Li10Ti4O13,spaceGroup:P-1,id:mp-772260} |
| RD_866511368964_000 | computation | Reference Data From Materials Project: {formula:VAg3O4,spaceGroup:I-42m,id:mp-19412} |
| RD_866512674949_000 | computation | Reference Data From Materials Project: {formula:Ti3Al,spaceGroup:P6_3/mmc,id:mp-1823} |
| RD_866536172339_000 | computation | Reference Data From Materials Project: {formula:Tm11(Ni10C)6,spaceGroup:Im-3m,id:mp-14326} |
| RD_866563863293_000 | computation | Reference Data From Materials Project: {formula:ZnCuMo,spaceGroup:F-43m,id:mp-631379} |
| RD_866580672766_000 | computation | Reference Data From Materials Project: {formula:YbLaSe3,spaceGroup:Cmcm,id:mp-11784} |
| RD_866601640269_000 | computation | Reference Data From Materials Project: {formula:VZnRh2,spaceGroup:Fm-3m,id:mp-865487} |
| RD_866640734400_000 | computation | Reference Data From Materials Project: {formula:BaV10O17,spaceGroup:C2/c,id:mp-769419} |
| RD_866706136131_000 | computation | Reference Data From Materials Project: {formula:Pu(SiNi)2,spaceGroup:I4/mmm,id:mp-20171} |
| RD_866711311856_000 | computation | Reference Data From Materials Project: {formula:Mn2CoSi,spaceGroup:F-43m,id:mp-13082} |
| RD_866730685415_000 | computation | Reference Data From Materials Project: {formula:Bi3(TeCl5)2,spaceGroup:P-1,id:mp-773980} |
| RD_866733549524_000 | computation | Reference Data From Materials Project: {formula:GeO2,spaceGroup:P4_2/mnm,id:mp-470} |
| RD_866735801380_000 | computation | Reference Data From Materials Project: {formula:Os7C19SO19,spaceGroup:P2_1,id:mp-648805} |
| RD_866748273916_000 | computation | Reference Data From Materials Project: {formula:KRb2ScF6,spaceGroup:Fm-3m,id:mp-9349} |
| RD_866780485891_000 | computation | Reference Data From Materials Project: {formula:Er2Mn2O7,spaceGroup:Fd-3m,id:mp-19256} |
| RD_866807917203_000 | computation | Reference Data From Materials Project: {formula:Tm2WO6,spaceGroup:Pbca,id:mp-780869} |
| RD_866814508690_000 | computation | Reference Data From Materials Project: {formula:Sc2InNi2,spaceGroup:P4/mbm,id:mp-13416} |
| RD_866836511662_000 | computation | Reference Data From Materials Project: {formula:Li5Co2O2F5,spaceGroup:I4/mmm,id:mp-853153} |
| RD_866851480254_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2O7,spaceGroup:C2/c,id:mp-778718} |
| RD_866853208081_000 | computation | Reference Data From Materials Project: {formula:Na3FeO4,spaceGroup:Pnma,id:mp-780908} |
| RD_866896452471_000 | computation | Reference Data From Materials Project: {formula:Mg2NiH4,spaceGroup:C2/c,id:mp-697331} |
| RD_866904291719_000 | computation | Reference Data From Materials Project: {formula:Na3MoN3,spaceGroup:Cc,id:mp-541291} |
| RD_866911868660_000 | computation | Reference Data From Materials Project: {formula:SiCu3,spaceGroup:P6_3/mmc,id:mp-867317} |
| RD_866915036372_000 | computation | Reference Data From Materials Project: {formula:YbCuBi,spaceGroup:P6_3mc,id:mp-22953} |
| RD_866928259145_000 | computation | Reference Data From Materials Project: {formula:NaV(SiO3)2,spaceGroup:C2/c,id:mp-19287} |
| RD_866948374412_000 | computation | Reference Data From Materials Project: {formula:K6U5V2O23,spaceGroup:P2_1/c,id:mp-566107} |
| RD_866950317718_000 | computation | Reference Data From Materials Project: {formula:Pr3U(ClO2)3,spaceGroup:P6_3/m,id:mp-556183} |
| RD_866969405442_000 | computation | Reference Data From Materials Project: {formula:YbTl,spaceGroup:Pm-3m,id:mp-11576} |
| RD_867000481036_000 | computation | Reference Data From Materials Project: {formula:ScZn2,spaceGroup:P6_3/mmc,id:mp-13503} |
| RD_867002603868_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3WO8,spaceGroup:R-3m,id:mp-773363} |
| RD_867010068338_000 | computation | Reference Data From Materials Project: {formula:Ce3AgGeS7,spaceGroup:P6_3,id:mp-866604} |
| RD_867050339921_000 | computation | CdS in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_867078733373_000 | computation | Reference Data From Materials Project: {formula:DyBi2IO4,spaceGroup:P4/mmm,id:mp-546266} |
| RD_867086381484_000 | computation | Reference Data From Materials Project: {formula:Sr2V3O9,spaceGroup:P1,id:mp-691128} |
| RD_867086429179_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-766060} |
| RD_867092869342_000 | computation | Reference Data From Materials Project: {formula:LaGa3Pd2,spaceGroup:P6/mmm,id:mp-21201} |
| RD_867093743166_000 | computation | Reference Data From Materials Project: {formula:Cs2I4O11,spaceGroup:P2_1/c,id:mp-572805} |
| RD_867095398189_000 | computation | Reference Data From Materials Project: {formula:TbTlPd,spaceGroup:P-62m,id:mp-30837} |
| RD_867099257304_000 | computation | Reference Data From Materials Project: {formula:BaMgOs2,spaceGroup:Fm-3m,id:mp-631498} |
| RD_867105046224_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_233822204746_000 and ClusterEnergyAndForces_5atom_Si__TE_233822204746_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_867105901975_000 | computation | Reference Data From Materials Project: {formula:YGa6,spaceGroup:P4/nbm,id:mp-30681} |
| RD_867108025601_000 | computation | Reference Data From Materials Project: {formula:PH4SNO2,spaceGroup:Pnma,id:mp-695948} |
| RD_867117054428_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:C2,id:mp-779256} |
| RD_867118104523_000 | computation | Reference Data From Materials Project: {formula:ScAlAu2,spaceGroup:Fm-3m,id:mp-10873} |
| RD_867141298899_000 | computation | Reference Data From Materials Project: {formula:AsS,spaceGroup:P2_1/c,id:mp-556328} |
| RD_867163092140_000 | computation | Reference Data From Materials Project: {formula:TiAu,spaceGroup:Pm-3m,id:mp-11259} |
| RD_867169044948_000 | computation | Reference Data From Materials Project: {formula:TmP,spaceGroup:Fm-3m,id:mp-7171} |
| RD_867174355352_000 | computation | Reference Data From Materials Project: {formula:HoF3,spaceGroup:Pbnm,id:mp-561877} |
| RD_867184973111_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:C2,id:mp-764387} |
| RD_867190580168_000 | computation | Reference Data From Materials Project: {formula:ReCuO4,spaceGroup:P-1,id:mp-755115} |
| RD_867203535325_000 | computation | Reference Data From Materials Project: {formula:Ho2Al,spaceGroup:Pmnb,id:mp-16502} |
| RD_867204490053_000 | computation | Reference Data From Materials Project: {formula:TaTe4I,spaceGroup:P-1,id:mp-28691} |
| RD_867207511161_000 | computation | Reference Data From Materials Project: {formula:Ba3Y2Cu2PtO10,spaceGroup:C2/m,id:mp-6829} |
| RD_867209196009_000 | computation | Reference Data From Materials Project: {formula:Sr2ScIrO6,spaceGroup:C2/m,id:mp-10301} |
| RD_867228574872_000 | computation | Reference Data From Materials Project: {formula:Li2FeSiO5,spaceGroup:P4/nmm,id:mp-767954} |
| RD_867237955827_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-764813} |
| RD_867241509474_000 | computation | Reference Data From Materials Project: {formula:Fe2Ag(MoO4)3,spaceGroup:P-1,id:mp-565482} |
| RD_867256459464_000 | computation | Reference Data From Materials Project: {formula:Ho3Al5O12,spaceGroup:Ia-3d,id:mp-14388} |
| RD_867268251237_000 | computation | Reference Data From Materials Project: {formula:EuH4S2NO8,spaceGroup:P2_1/c,id:mp-774926} |
| RD_867278640849_000 | computation | Reference Data From Materials Project: {formula:Li5Mn4P4O16F,spaceGroup:I-4,id:mp-762706} |
| RD_867284034877_000 | computation | Reference Data From Materials Project: {formula:ZrFeSe,spaceGroup:F-43m,id:mp-961651} |
| RD_867284239105_000 | computation | Reference Data From Materials Project: {formula:NbCrSe5,spaceGroup:P2_1/m,id:mp-28019} |
| RD_867302738978_000 | computation | Reference Data From Materials Project: {formula:TbPrO4,spaceGroup:I4_1/amd,id:mp-753768} |
| RD_867316343654_000 | computation | Reference Data From Materials Project: {formula:LiV3(OF2)4,spaceGroup:P1,id:mp-764216} |
| RD_867331191123_000 | computation | Reference Data From Materials Project: {formula:Ga2WO6,spaceGroup:P2/c,id:mp-770715} |
| RD_867355587517_000 | computation | Reference Data From Materials Project: {formula:KCuF3,spaceGroup:I4/mcm,id:mp-3682} |
| RD_867360591896_000 | computation | Reference Data From Materials Project: {formula:U2Mn12P7,spaceGroup:P-6,id:mp-17988} |
| RD_867402719653_000 | computation | Reference Data From Materials Project: {formula:Ce2H16S3O20,spaceGroup:C2/c,id:mp-734299} |
| RD_867406887268_000 | computation | Reference Data From Materials Project: {formula:Ni10SnP3,spaceGroup:P-3m1,id:mp-29885} |
| RD_867421227167_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:Fd-3m,id:mp-25262} |
| RD_867433020621_000 | computation | Reference Data From Materials Project: {formula:Ta2CdBi,spaceGroup:F-43m,id:mp-631451} |
| RD_867435275998_000 | computation | Reference Data From Materials Project: {formula:NbP2O7,spaceGroup:Pa3,id:mp-33528} |
| RD_867455531642_000 | computation | Reference Data From Materials Project: {formula:LiSbP2O7,spaceGroup:P2_1/c,id:mp-673059} |
| RD_867462310571_000 | computation | Reference Data From Materials Project: {formula:VCu13Sn(AsS8)2,spaceGroup:P222_1,id:mp-720486} |
| RD_867472621684_000 | computation | Reference Data From Materials Project: {formula:Gd2SiO5,spaceGroup:P2_1/c,id:mp-542831} |
| RD_867491437969_000 | computation | Reference Data From Materials Project: {formula:Li19Mn5N9,spaceGroup:C2,id:mp-674982} |
| RD_867531159117_000 | computation | Reference Data From Materials Project: {formula:Ta3Ge,spaceGroup:I-4,id:mp-17728} |
| RD_867546623511_000 | computation | Reference Data From Materials Project: {formula:Li7Mn(O2F)2,spaceGroup:P1,id:mp-767574} |
| RD_867553158848_000 | computation | Reference Data From Materials Project: {formula:PH5NO3F,spaceGroup:P-1,id:mp-24712} |
| RD_867560802121_000 | computation | Reference Data From Materials Project: {formula:LiZr2(PO4)3,spaceGroup:P2_1/c,id:mp-10499} |
| RD_867561144044_000 | computation | Reference Data From Materials Project: {formula:CrSbS3,spaceGroup:Pmnb,id:mp-9130} |
| RD_867588641320_000 | computation | Reference Data From Materials Project: {formula:La3MgBi5,spaceGroup:P6_3/mcm,id:mp-568964} |
| RD_867591079345_000 | computation | Reference Data From Materials Project: {formula:Li5Ti2Mn8O20,spaceGroup:C2/m,id:mp-771355} |
| RD_867617694698_000 | computation | Reference Data From Materials Project: {formula:LaPO4,spaceGroup:P6_222,id:mp-8133} |
| RD_867622796493_000 | computation | Reference Data From Materials Project: {formula:SnS2,spaceGroup:P-3m1,id:mp-1170} |
| RD_867626510603_000 | computation | Reference Data From Materials Project: {formula:Er6Zn23,spaceGroup:Fm-3m,id:mp-30615} |
| RD_867641035459_000 | computation | Reference Data From Materials Project: {formula:Ta3B4,spaceGroup:Immm,id:mp-10142} |
| RD_867642088606_000 | computation | Reference Data From Materials Project: {formula:Li9Al3P8O29,spaceGroup:P-3c1,id:mp-560209} |
| RD_867683353130_000 | computation | Reference Data From Materials Project: {formula:CoP4H16(NO8)2,spaceGroup:P-1,id:mp-25495} |
| RD_867684373611_000 | computation | Reference Data From Materials Project: {formula:Mg(IO3)2,spaceGroup:P2_1,id:mp-38322} |
| RD_867685081541_000 | computation | Reference Data From Materials Project: {formula:Ca11Sb10,spaceGroup:I4/mmm,id:mp-12241} |
| RD_867689404080_000 | computation | IK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_867690454216_000 | computation | Reference Data From Materials Project: {formula:Sn(PO3)4,spaceGroup:Pbcn,id:mp-25908} |
| RD_867694452478_000 | computation | Reference Data From Materials Project: {formula:Rb2PrCl5,spaceGroup:Pcmn,id:mp-28275} |
| RD_867718279074_000 | computation | Reference Data From Materials Project: {formula:Fe5Te6(ClO9)2,spaceGroup:P-1,id:mp-645953} |
| RD_867737917564_000 | computation | Reference Data From Materials Project: {formula:Tb2In,spaceGroup:P6_3/mmc,id:mp-20608} |
| RD_867746322271_000 | computation | Reference Data From Materials Project: {formula:LiNi3P3O11,spaceGroup:P2_1/c,id:mp-868140} |
| RD_867749541050_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3NiO8,spaceGroup:R-3m,id:mp-769902} |
| RD_867756174293_000 | computation | Reference Data From Materials Project: {formula:Mn(PO3)4,spaceGroup:P2_1/c,id:mp-763791} |
| RD_867758155716_000 | computation | Reference Data From Materials Project: {formula:As3H12C4S5N,spaceGroup:P-1,id:mp-759553} |
| RD_867781645781_000 | computation | Reference Data From Materials Project: {formula:PrCd,spaceGroup:Pm-3m,id:mp-646} |
| RD_867785050794_000 | computation | Reference Data From Materials Project: {formula:Ba2LaI7,spaceGroup:P2_1/c,id:mp-772158} |
| RD_867805327412_000 | computation | Reference Data From Materials Project: {formula:Ti3Nb2Cr3O16,spaceGroup:P1,id:mp-777531} |
| RD_867833326734_000 | computation | Reference Data From Materials Project: {formula:Mn13Fe3O32,spaceGroup:C2/m,id:mp-771188} |
| RD_867860192919_000 | computation | Reference Data From Materials Project: {formula:MnCrO4,spaceGroup:Cmcm,id:mp-769937} |
| RD_867873562760_000 | computation | Reference Data From Materials Project: {formula:Al3Cu2,spaceGroup:P-3m1,id:mp-10886} |
| RD_867882762679_000 | computation | Reference Data From Materials Project: {formula:Tm2ZnIr,spaceGroup:Fm-3m,id:mp-865237} |
| RD_867937846176_000 | computation | Reference Data From Materials Project: {formula:Cd(Bi9O14)2,spaceGroup:P1,id:mp-676545} |