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_831125024376_000 | computation | Reference Data From Materials Project: {formula:Cd2PCl2,spaceGroup:P2_1/c,id:mp-31276} |
| RD_831138396594_000 | computation | Reference Data From Materials Project: {formula:KHfPCO7,spaceGroup:P2_1,id:mp-772778} |
| RD_831150047300_000 | computation | Reference Data From Materials Project: {formula:PrPPd,spaceGroup:P6_3/mmc,id:mp-10867} |
| RD_831152197386_000 | computation | Reference Data From Materials Project: {formula:Sr(CdAs)2,spaceGroup:P-3m1,id:mp-7771} |
| RD_831165959528_000 | computation | Reference Data From Materials Project: {formula:Li24Mn11CrO36,spaceGroup:C2,id:mp-770619} |
| RD_831187861918_000 | computation | AgPt 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_831188654360_000 | computation | Reference Data From Materials Project: {formula:PuGe2,spaceGroup:I4_1/amd,id:mp-1016} |
| RD_831200263312_000 | computation | Reference Data From Materials Project: {formula:BaMgF4,spaceGroup:Ccm2_1,id:mp-14568} |
| RD_831203712320_000 | computation | NiV in AFLOW crystal prototype A3B_tI8_139_ad_b (fcc derivative (Y. Lederer)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_831206480425_000 | computation | Reference Data From Materials Project: {formula:Li5FeO4,spaceGroup:P2_1/c,id:mp-771486} |
| RD_831255433344_000 | computation | Reference Data From Materials Project: {formula:As(IF2)3,spaceGroup:P-1,id:mp-27445} |
| RD_831255654836_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_831285929203_000 | computation | Reference Data From Materials Project: {formula:LiDyHg2,spaceGroup:Fm-3m,id:mp-861886} |
| RD_831289091851_000 | computation | Reference Data From Materials Project: {formula:BaB8O13,spaceGroup:P4_122,id:mp-27794} |
| RD_831291922571_000 | computation | Reference Data From Materials Project: {formula:La2Hf2O7,spaceGroup:Fd-3m,id:mp-554235} |
| RD_831299333063_000 | computation | Reference Data From Materials Project: {formula:LiFeB2O5,spaceGroup:P2_1/c,id:mp-777105} |
| RD_831301363257_000 | computation | Reference Data From Materials Project: {formula:SrSn3Sb4,spaceGroup:Pnma,id:mp-866805} |
| RD_831302754667_000 | computation | Reference Data From Materials Project: {formula:YbBaCo4O7,spaceGroup:Pc2_1n,id:mp-542705} |
| RD_831303922276_000 | computation | CN in AFLOW crystal prototype A3B4_hR7_160_b_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_831305364021_000 | computation | Reference Data From Materials Project: {formula:Tc3Pt,spaceGroup:P6_3/mmc,id:mp-867281} |
| RD_831320493149_000 | computation | Reference Data From Materials Project: {formula:BiIO,spaceGroup:P4/nmm,id:mp-22987} |
| RD_831325404615_000 | computation | Reference Data From Materials Project: {formula:KBr,spaceGroup:Fm-3m,id:mp-23251} |
| RD_831333810087_000 | computation | Reference Data From Materials Project: {formula:Li2BiBO4,spaceGroup:Pmnb,id:mp-768292} |
| RD_831342661953_000 | computation | Reference Data From Materials Project: {formula:Na(FeSb3)4,spaceGroup:Im3,id:mp-19844} |
| RD_831347976621_000 | computation | Reference Data From Materials Project: {formula:HgC2(SN)2,spaceGroup:C2/m,id:mp-655275} |
| RD_831349348825_000 | computation | Reference Data From Materials Project: {formula:Cs2KScCl6,spaceGroup:Fm-3m,id:mp-571124} |
| RD_831355406563_000 | computation | NiW in AFLOW crystal prototype A4B_tI10_87_h_a (Ni4Mo). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_831357529633_000 | computation | Reference Data From Materials Project: {formula:K2P3,spaceGroup:Fddd,id:mp-569857} |
| RD_831378824784_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO4)2,spaceGroup:C2/c,id:mp-767217} |
| RD_831384571262_000 | computation | Reference Data From Materials Project: {formula:LaGaSe2O,spaceGroup:P2_1ab,id:mp-559594} |
| RD_831408776349_000 | computation | Reference Data From Materials Project: {formula:Pr2Sc3Si4,spaceGroup:Pnam,id:mp-568831} |
| RD_831420234496_000 | computation | Reference Data From Materials Project: {formula:MnF3,spaceGroup:Pcma,id:mp-764949} |
| RD_831483619603_000 | computation | FeW in AFLOW crystal prototype A7B6_hR13_166_ah_3c (Fe7W6 mu-phase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_831493535491_000 | computation | Reference Data From Materials Project: {formula:CoO2,spaceGroup:P-3m1,id:mp-32686} |
| RD_831500965974_000 | computation | Reference Data From Materials Project: {formula:La(WO3)11,spaceGroup:P-1,id:mp-690513} |
| RD_831500995809_000 | computation | Reference Data From Materials Project: {formula:Li(CuO)3,spaceGroup:P4/nmm,id:mp-753848} |
| RD_831502586847_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)2,spaceGroup:Pc,id:mp-767211} |
| RD_831527397448_000 | computation | Reference Data From Materials Project: {formula:MgAlBO4,spaceGroup:Pcmn,id:mp-8376} |
| RD_831527805618_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4O8,spaceGroup:P-1,id:mp-765459} |
| RD_831536259823_000 | computation | Reference Data From Materials Project: {formula:ErTlS2,spaceGroup:R-3m,id:mp-4123} |
| RD_831538654018_000 | computation | OV 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_831548316094_000 | computation | CO in AFLOW crystal prototype AB2_hR24_167_be_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_831549555879_000 | computation | Reference Data From Materials Project: {formula:LuSnRh2,spaceGroup:Fm-3m,id:mp-865378} |
| RD_831551678868_000 | computation | Reference Data From Materials Project: {formula:Y(SiPd)2,spaceGroup:I4/mmm,id:mp-4822} |
| RD_831573767166_000 | computation | Reference Data From Materials Project: {formula:Er(IO3)3,spaceGroup:P2_1/c,id:mp-23552} |
| RD_831607703156_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:P-1,id:mp-763172} |
| RD_831649248539_000 | computation | Ti 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_831651815779_000 | computation | Reference Data From Materials Project: {formula:LiFeO2,spaceGroup:Pmnm,id:mp-763300} |
| RD_831696793097_000 | computation | Reference Data From Materials Project: {formula:Li2V3CrO8,spaceGroup:R-3m,id:mp-853131} |
| RD_831725364987_000 | computation | Reference Data From Materials Project: {formula:Li13(Mn3As4)2,spaceGroup:Pm,id:mp-675195} |
| RD_831729961417_000 | computation | Reference Data From Materials Project: {formula:Li14MgCo13O28,spaceGroup:P-1,id:mp-769537} |
| RD_831730382887_000 | computation | Reference Data From Materials Project: {formula:Sm5Si3O13,spaceGroup:P6_3/m,id:mp-16981} |
| RD_831739480983_000 | computation | Reference Data From Materials Project: {formula:Tl(MoO3)3,spaceGroup:C2/m,id:mp-558068} |
| RD_831740871860_000 | computation | Reference Data From Materials Project: {formula:Cr3C2,spaceGroup:Cmcm,id:mp-570112} |
| RD_831759824353_000 | computation | Reference Data From Materials Project: {formula:Al2PdCl8,spaceGroup:P2_1/c,id:mp-27452} |
| RD_831768178733_000 | computation | Reference Data From Materials Project: {formula:Li2BPCO7,spaceGroup:P2_1/m,id:mp-756641} |
| RD_831769920051_000 | computation | Reference Data From Materials Project: {formula:Li2VOF5,spaceGroup:Pc,id:mp-764202} |
| RD_831778601800_000 | computation | Reference Data From Materials Project: {formula:Os,spaceGroup:Fm-3m,id:mp-8643} |
| RD_831793327798_000 | computation | Reference Data From Materials Project: {formula:RbTiPO5,spaceGroup:Pc2_1n,id:mp-6539} |
| RD_831810613700_000 | computation | Reference Data From Materials Project: {formula:KH3(SeO3)2,spaceGroup:Pbcn,id:mp-706579} |
| RD_831813501405_000 | computation | Reference Data From Materials Project: {formula:LuSBr,spaceGroup:Pmmn,id:mp-560054} |
| RD_831825742416_000 | computation | Reference Data From Materials Project: {formula:Ge3N4,spaceGroup:P31c,id:mp-672289} |
| RD_831834545362_000 | computation | Reference Data From Materials Project: {formula:Si2Ni5P3,spaceGroup:Pcab,id:mp-649521} |
| RD_831854791383_000 | computation | Reference Data From Materials Project: {formula:H3NCl,spaceGroup:Pa3,id:mp-760361} |
| RD_831878286715_000 | computation | Reference Data From Materials Project: {formula:SrNb2Bi2O9,spaceGroup:Cmc2_1,id:mp-23614} |
| RD_831890427431_000 | computation | Reference Data From Materials Project: {formula:Sm2S2O,spaceGroup:P2_1/c,id:mp-8993} |
| RD_831890643184_000 | computation | Reference Data From Materials Project: {formula:TlBi25O39,spaceGroup:P1,id:mp-531130} |
| RD_831893289200_000 | computation | Reference Data From Materials Project: {formula:DyBr3,spaceGroup:P6_3/mmc,id:mp-864982} |
| RD_831915804029_000 | computation | Reference Data From Materials Project: {formula:YGa2Ni,spaceGroup:Cmcm,id:mp-11444} |
| RD_831921971874_000 | computation | Reference Data From Materials Project: {formula:SmHg3,spaceGroup:P6_3/mmc,id:mp-867879} |
| RD_831925954664_000 | computation | Reference Data From Materials Project: {formula:ZrW2,spaceGroup:Fd-3m,id:mp-675} |
| RD_831954266140_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2F9,spaceGroup:P-62c,id:mp-775687} |
| RD_831970055238_000 | computation | Reference Data From Materials Project: {formula:In5AgTe8,spaceGroup:P-42m,id:mp-569813} |
| RD_831980581470_000 | computation | Reference Data From Materials Project: {formula:KNa9In2O8,spaceGroup:Pmcn,id:mp-553903} |
| RD_831980919824_000 | computation | Reference Data From Materials Project: {formula:LiTi2(PO4)3,spaceGroup:Pbc2_1,id:mp-773017} |
| RD_831989505290_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_832001560440_000 | computation | Reference Data From Materials Project: {formula:BaSi2(H3O4)2,spaceGroup:P2_1/c,id:mp-721586} |
| RD_832030911337_000 | computation | Reference Data From Materials Project: {formula:YbRh2Pb,spaceGroup:Fm-3m,id:mp-866027} |
| RD_832037637107_000 | computation | Reference Data From Materials Project: {formula:YbH2,spaceGroup:Fm-3m,id:mp-634751} |
| RD_832041451199_000 | computation | Reference Data From Materials Project: {formula:BaVSe3,spaceGroup:P6_3/mmc,id:mp-27363} |
| RD_832053563114_000 | computation | Reference Data From Materials Project: {formula:K2NaAlF6,spaceGroup:Fm-3m,id:mp-6586} |
| RD_832072493361_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P31c,id:mp-761332} |
| RD_832108111224_000 | computation | Reference Data From Materials Project: {formula:MnCoH18(CN2)6,spaceGroup:R-3,id:mp-510728} |
| RD_832111146854_000 | computation | Reference Data From Materials Project: {formula:PaPd3,spaceGroup:P6_3/mmc,id:mp-862854} |
| RD_832111530108_000 | computation | Reference Data From Materials Project: {formula:Ba2Tl7Au,spaceGroup:Pmcn,id:mp-31071} |
| RD_832129872023_000 | computation | Reference Data From Materials Project: {formula:Ag2WO4,spaceGroup:Pnn2,id:mp-637188} |
| RD_832131580224_000 | computation | Reference Data From Materials Project: {formula:Eu2H6Ru,spaceGroup:Fm-3m,id:mp-634945} |
| RD_832135694022_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_239212742652_000 and ClusterEnergyAndForces_5atom_Si__TE_239212742652_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_832135878298_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO4)2,spaceGroup:P2_1/c,id:mp-868586} |
| RD_832137533022_000 | computation | Reference Data From Materials Project: {formula:Mg3Si16(Cu3O16)3,spaceGroup:P-1,id:mp-766403} |
| RD_832138887456_000 | computation | Reference Data From Materials Project: {formula:NaRuO2,spaceGroup:P1,id:mp-675446} |
| RD_832141328602_000 | computation | Reference Data From Materials Project: {formula:Na5CuHO4,spaceGroup:Pnma,id:mp-758987} |
| RD_832142863325_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_832162799544_000 | computation | Reference Data From Materials Project: {formula:CaAgP,spaceGroup:P-62m,id:mp-12277} |
| RD_832167616108_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2P4H3O16,spaceGroup:P1,id:mp-763324} |
| RD_832170731095_000 | computation | Reference Data From Materials Project: {formula:PrOs2,spaceGroup:Fd-3m,id:mp-2498} |
| RD_832187785640_000 | computation | Reference Data From Materials Project: {formula:Gd,spaceGroup:P6_3/mmc,id:mp-19981} |
| RD_832190934476_000 | computation | Reference Data From Materials Project: {formula:ErNiGe2,spaceGroup:Immm,id:mp-582572} |
| RD_832252275144_000 | computation | Reference Data From Materials Project: {formula:Rb4U5O17,spaceGroup:Pbna,id:mp-558239} |
| RD_832258809265_000 | computation | Reference Data From Materials Project: {formula:Na5OsO6,spaceGroup:C2/m,id:mp-20067} |
| RD_832270240663_000 | computation | Reference Data From Materials Project: {formula:Co2Hg2H2S2O11,spaceGroup:Pbcm,id:mp-542517} |
| RD_832277287151_000 | computation | Reference Data From Materials Project: {formula:ScNiSb,spaceGroup:F-43m,id:mp-3432} |
| RD_832278195479_000 | computation | Reference Data From Materials Project: {formula:LiCrPHO5,spaceGroup:P-1,id:mp-765883} |
| RD_832282996232_000 | computation | Reference Data From Materials Project: {formula:Ba(FeO2)2,spaceGroup:P6_322,id:mp-19285} |
| RD_832317696480_000 | computation | Reference Data From Materials Project: {formula:PmCaZn2,spaceGroup:Fm-3m,id:mp-862888} |
| RD_832345516420_000 | computation | Reference Data From Materials Project: {formula:RbCO2,spaceGroup:Pmcb,id:mp-556872} |
| RD_832395052834_000 | computation | Reference Data From Materials Project: {formula:Ce16O27,spaceGroup:P1,id:mp-684594} |
| RD_832409897896_000 | computation | Reference Data From Materials Project: {formula:LiNiP2O7,spaceGroup:P-1,id:mp-761590} |
| RD_832413895365_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P6_422,id:mp-865153} |
| RD_832414252378_000 | computation | Reference Data From Materials Project: {formula:Nd23Mg4Rh7,spaceGroup:P6_3mc,id:mp-568485} |
| RD_832415491250_000 | computation | Reference Data From Materials Project: {formula:Li2CoH8(CO5)2,spaceGroup:C2/c,id:mp-770598} |
| RD_832430496510_000 | computation | Reference Data From Materials Project: {formula:YbCdCu4,spaceGroup:F-43m,id:mp-12009} |
| RD_832449063759_000 | computation | Reference Data From Materials Project: {formula:Zr3N4,spaceGroup:R-3m,id:mp-754353} |
| RD_832462335716_000 | computation | Reference Data From Materials Project: {formula:Pr2NiO4,spaceGroup:I4/mmm,id:mp-18839} |
| RD_832464714453_000 | computation | Reference Data From Materials Project: {formula:Tb3SnC,spaceGroup:Pm-3m,id:mp-20750} |
| RD_832501505995_000 | computation | Reference Data From Materials Project: {formula:Li7Ti16O32,spaceGroup:I-42m,id:mp-530141} |
| RD_832502884363_000 | computation | Reference Data From Materials Project: {formula:Ta6Pb4O19,spaceGroup:C2/m,id:mp-685995} |
| RD_832534547969_000 | computation | Reference Data From Materials Project: {formula:Ba4Ni3Ge20,spaceGroup:Pm-3n,id:mp-30169} |
| RD_832536992272_000 | computation | Reference Data From Materials Project: {formula:LiSn2(PO4)3,spaceGroup:P2_1/c,id:mp-27094} |
| RD_832540923801_000 | computation | Reference Data From Materials Project: {formula:ZnH10C4(N2O3)2,spaceGroup:C2/c,id:mp-698366} |
| RD_832541517521_000 | computation | Reference Data From Materials Project: {formula:Li6CoNiP2(CO7)2,spaceGroup:Pm,id:mp-767291} |
| RD_832544425898_000 | computation | Reference Data From Materials Project: {formula:Na5CuO4,spaceGroup:Pbca,id:mp-780220} |
| RD_832554550829_000 | computation | Reference Data From Materials Project: {formula:CoO,spaceGroup:F-43m,id:mp-715460} |
| RD_832564625228_000 | computation | Reference Data From Materials Project: {formula:K4GeO4,spaceGroup:P-1,id:mp-14411} |
| RD_832565018568_000 | computation | Reference Data From Materials Project: {formula:Ba(Cu2As)2,spaceGroup:R-3m,id:mp-16052} |
| RD_832583905357_000 | computation | Reference Data From Materials Project: {formula:GdOs2,spaceGroup:P6_3/mmc,id:mp-510184} |
| RD_832588444353_000 | computation | Reference Data From Materials Project: {formula:Li2SiCuO4,spaceGroup:Pbn2_1,id:mp-758708} |
| RD_832597431353_000 | computation | Reference Data From Materials Project: {formula:BaFeO3,spaceGroup:Pm-3m,id:mp-19035} |
| RD_832609565668_000 | computation | Reference Data From Materials Project: {formula:CaPdPb,spaceGroup:P-62m,id:mp-672254} |
| RD_832651172685_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_085576332679_000 and ClusterEnergyAndForces_5atom_Si__TE_085576332679_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_832655851171_000 | computation | Reference Data From Materials Project: {formula:K7P6H2NO22,spaceGroup:P1,id:mp-707334} |
| RD_832667824010_000 | computation | Reference Data From Materials Project: {formula:TiFe,spaceGroup:Pm-3m,id:mp-305} |
| RD_832684137586_000 | computation | Reference Data From Materials Project: {formula:HoAgSn,spaceGroup:P6_3mc,id:mp-4311} |
| RD_832697772513_000 | computation | Reference Data From Materials Project: {formula:AgClO3,spaceGroup:P2_13,id:mp-775761} |
| RD_832704680090_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Zn, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-79) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_832710267890_000 | computation | Reference Data From Materials Project: {formula:Al3Ni5,spaceGroup:Cmmm,id:mp-16514} |
| RD_832710415111_000 | computation | Reference Data From Materials Project: {formula:CuPO3,spaceGroup:P2_1/c,id:mp-772192} |
| RD_832724100653_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_832726985613_000 | computation | Reference Data From Materials Project: {formula:Li2MnSiO4,spaceGroup:Pna2_1,id:mp-775454} |
| RD_832747269751_000 | computation | Reference Data From Materials Project: {formula:KMg8Al17Si19O72,spaceGroup:P1,id:mp-720328} |
| RD_832752197492_000 | computation | Reference Data From Materials Project: {formula:BaEr2F8,spaceGroup:C2/m,id:mp-12803} |
| RD_832755373255_000 | computation | Reference Data From Materials Project: {formula:VFe,spaceGroup:Pm-3m,id:mp-1335} |
| RD_832758595880_000 | computation | Reference Data From Materials Project: {formula:Te2S4(NCl3)3,spaceGroup:P-1,id:mp-669465} |
| RD_832773972460_000 | computation | Reference Data From Materials Project: {formula:Ba3NaIr2O9,spaceGroup:C2/c,id:mp-20529} |
| RD_832792543074_000 | computation | Reference Data From Materials Project: {formula:Li3MnSi2O7,spaceGroup:P2_1,id:mp-780126} |
| RD_832798729568_000 | computation | Reference Data From Materials Project: {formula:LuReTc2,spaceGroup:Fm-3m,id:mp-865969} |
| RD_832820311963_000 | computation | Reference Data From Materials Project: {formula:Be2NiRh,spaceGroup:Fm-3m,id:mp-864895} |
| RD_832823710997_000 | computation | Reference Data From Materials Project: {formula:Na2SnBPO7,spaceGroup:P2_1/m,id:mp-768592} |
| RD_832844885944_000 | computation | Reference Data From Materials Project: {formula:ZrIr,spaceGroup:Pm-3m,id:mp-11484} |
| RD_832861171100_000 | computation | Reference Data From Materials Project: {formula:Tl3In7Se10,spaceGroup:P-1,id:mp-675519} |
| RD_832909722162_000 | computation | Reference Data From Materials Project: {formula:AcI3,spaceGroup:P6_3/mmc,id:mp-861867} |
| RD_832926826069_000 | computation | Reference Data From Materials Project: {formula:Gd(GePd)2,spaceGroup:I4/mmm,id:mp-22181} |
| RD_832926834314_000 | computation | Reference Data From Materials Project: {formula:Sr5Fe3F19,spaceGroup:P1,id:mp-705614} |
| RD_832929679574_000 | computation | Reference Data From Materials Project: {formula:V2TcRu,spaceGroup:Fm-3m,id:mp-865501} |
| RD_832931773945_000 | computation | Reference Data From Materials Project: {formula:GdNi5,spaceGroup:P6/mmm,id:mp-21305} |
| RD_832935001758_000 | computation | Reference Data From Materials Project: {formula:Na2TiSi4H4O13,spaceGroup:P2_1/c,id:mp-733509} |
| RD_832951375164_000 | computation | Reference Data From Materials Project: {formula:PrAl3,spaceGroup:Pm-3m,id:mp-570409} |
| RD_832952810551_000 | computation | Reference Data From Materials Project: {formula:InN,spaceGroup:F-43m,id:mp-20411} |
| RD_832958437941_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_832964889727_000 | computation | Reference Data From Materials Project: {formula:CuMo3Br7,spaceGroup:Pn3,id:mp-571184} |
| RD_832970566457_000 | computation | Reference Data From Materials Project: {formula:NaSnP,spaceGroup:P6_3mc,id:mp-29529} |
| RD_832981407556_000 | computation | Reference Data From Materials Project: {formula:TiCo2,spaceGroup:Fd-3m,id:mp-695} |
| RD_832982261387_000 | computation | Reference Data From Materials Project: {formula:KFeBP2HO9,spaceGroup:P-1,id:mp-635134} |
| RD_833002189171_000 | computation | Reference Data From Materials Project: {formula:PrAlGe,spaceGroup:I4_1md,id:mp-10450} |
| RD_833007006413_000 | computation | Reference Data From Materials Project: {formula:Ca7GeN6,spaceGroup:Pcan,id:mp-570555} |
| RD_833049583906_000 | computation | Reference Data From Materials Project: {formula:Li3V2(O2F)2,spaceGroup:P-1,id:mp-764396} |
| RD_833055608083_000 | computation | OSi in AFLOW crystal prototype A2B_tP48_126_f2hi_k. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_833056438194_000 | computation | Reference Data From Materials Project: {formula:Li2CrNiO4,spaceGroup:I-4m2,id:mp-773255} |
| RD_833065489304_000 | computation | PdTi in AFLOW crystal prototype A3B2_oC20_63_cg_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_833071208649_000 | computation | Reference Data From Materials Project: {formula:NaAlPO4F,spaceGroup:C2/c,id:mp-8678} |
| RD_833081278679_000 | computation | Reference Data From Materials Project: {formula:Sr2UO5,spaceGroup:P2_1/c,id:mp-18471} |
| RD_833107181957_000 | computation | Reference Data From Materials Project: {formula:Bi4Te3,spaceGroup:R-3m,id:mp-28229} |
| RD_833114046712_000 | computation | Reference Data From Materials Project: {formula:Nb6Co7,spaceGroup:R-3m,id:mp-622633} |
| RD_833128742234_000 | computation | Reference Data From Materials Project: {formula:Li2ZrCuO4,spaceGroup:I-4m2,id:mp-754213} |
| RD_833149721675_000 | computation | Reference Data From Materials Project: {formula:AlHg2SbCl4,spaceGroup:Pc2_1n,id:mp-570828} |
| RD_833152740329_000 | computation | Al in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_833168333516_000 | computation | Reference Data From Materials Project: {formula:SbCSF11,spaceGroup:C2/c,id:mp-558893} |
| RD_833181006826_000 | computation | Reference Data From Materials Project: {formula:Ce10Si10BrN17O9,spaceGroup:P1,id:mp-694972} |
| RD_833181111812_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_833195949778_000 | computation | Reference Data From Materials Project: {formula:Rb3Bi,spaceGroup:P6_3/mmc,id:mp-569095} |
| RD_833201519780_000 | computation | Reference Data From Materials Project: {formula:BaZrO3,spaceGroup:Pm-3m,id:mp-3834} |
| RD_833212468593_000 | computation | Reference Data From Materials Project: {formula:BaB6,spaceGroup:Pm-3m,id:mp-954} |
| RD_833217835962_000 | computation | Reference Data From Materials Project: {formula:Mn5Si3,spaceGroup:P6_3/mcm,id:mp-1111} |
| RD_833238826216_000 | computation | Reference Data From Materials Project: {formula:Rb2LiFeF6,spaceGroup:R-3m,id:mp-619171} |
| RD_833248778605_000 | computation | Reference Data From Materials Project: {formula:Dy2CuO4,spaceGroup:Cmce,id:mp-752673} |
| RD_833254520450_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3,spaceGroup:P-6,id:mp-760509} |
| RD_833269260863_000 | computation | BHf 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_833276639295_000 | computation | Reference Data From Materials Project: {formula:NdMgGa,spaceGroup:P-62m,id:mp-11155} |
| RD_833299001520_000 | computation | Reference Data From Materials Project: {formula:Bi4(BO4)3,spaceGroup:I-43d,id:mp-769052} |
| RD_833310447459_000 | computation | Reference Data From Materials Project: {formula:Na7Bi3P12(Pb5O24)2,spaceGroup:P1,id:mp-686311} |
| RD_833319327188_000 | computation | Reference Data From Materials Project: {formula:GdMg2,spaceGroup:Fd-3m,id:mp-21049} |
| RD_833320635880_000 | computation | Reference Data From Materials Project: {formula:Al3Bi5Br12,spaceGroup:R-3c,id:mp-645282} |
| RD_833327904014_000 | computation | Reference Data From Materials Project: {formula:Cs2CoS2,spaceGroup:Imcb,id:mp-561830} |
| RD_833329194510_000 | computation | Reference Data From Materials Project: {formula:Si3N4,spaceGroup:Fd-3m,id:mp-2075} |
| RD_833335948868_000 | computation | CoTi 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_833343781978_000 | computation | Reference Data From Materials Project: {formula:SmInIr,spaceGroup:P-62m,id:mp-21379} |
| RD_833350654777_000 | computation | Reference Data From Materials Project: {formula:KF,spaceGroup:Fm-3m,id:mp-463} |
| RD_833351337268_000 | computation | Reference Data From Materials Project: {formula:Na2BeB2O5,spaceGroup:C2/c,id:mp-16737} |
| RD_833356687828_000 | computation | MgNd in AFLOW crystal prototype A12B_tI26_139_fij_a (Mn12Th). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_833378588719_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:Pn2_1a,id:mp-767103} |
| RD_833380018123_000 | computation | Reference Data From Materials Project: {formula:SrNd2O4,spaceGroup:Fd-3m,id:mp-753418} |
| RD_833392145662_000 | computation | Reference Data From Materials Project: {formula:HfMgRh2,spaceGroup:Fm-3m,id:mp-865050} |
| RD_833396537978_000 | computation | Reference Data From Materials Project: {formula:CO,spaceGroup:R3c,id:mp-556660} |
| RD_833398126144_000 | computation | Reference Data From Materials Project: {formula:PuO2,spaceGroup:Fm-3m,id:mp-1959} |
| RD_833406662167_000 | computation | Reference Data From Materials Project: {formula:LiMnSiO4,spaceGroup:P-1,id:mp-780147} |
| RD_833409380466_000 | computation | Reference Data From Materials Project: {formula:BaSi2,spaceGroup:P6/mmm,id:mp-7701} |
| RD_833417082663_000 | computation | Reference Data From Materials Project: {formula:Yb5Pb3,spaceGroup:P6_3/mcm,id:mp-571634} |
| RD_833444977853_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_833450465206_000 | computation | Reference Data From Materials Project: {formula:Ca2MgWO6,spaceGroup:P2_1/c,id:mp-19324} |
| RD_833457654637_000 | computation | Reference Data From Materials Project: {formula:Yb2Pb,spaceGroup:Pmnb,id:mp-11544} |
| RD_833475811342_000 | computation | Reference Data From Materials Project: {formula:YbSe,spaceGroup:Fm-3m,id:mp-286} |
| RD_833486063625_000 | computation | Reference Data From Materials Project: {formula:Y2AlZn,spaceGroup:Fm-3m,id:mp-865560} |
| RD_833493818267_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764529} |
| RD_833500011784_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:P2_1/c,id:mp-764361} |
| RD_833506302582_000 | computation | Reference Data From Materials Project: {formula:CaNiTe,spaceGroup:F-43m,id:mp-961667} |
| RD_833510193284_000 | computation | Reference Data From Materials Project: {formula:Na2AsAu,spaceGroup:Cmcm,id:mp-7773} |
| RD_833511115198_000 | computation | Reference Data From Materials Project: {formula:K2CS2(O3F)2,spaceGroup:P2_1/c,id:mp-559393} |
| RD_833512694433_000 | computation | Reference Data From Materials Project: {formula:KTaP4O13,spaceGroup:P2_12_12_1,id:mp-13792} |
| RD_833513925003_000 | computation | Reference Data From Materials Project: {formula:K(BH)3,spaceGroup:Fm-3m,id:mp-23950} |
| RD_833524093248_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_833532689205_000 | computation | FeNb in AFLOW crystal prototype A2B_hP24_194_fgh_ef. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_833533491914_000 | computation | Reference Data From Materials Project: {formula:U2Al3C4,spaceGroup:P6_3/mmc,id:mp-8894} |
| RD_833545386308_000 | computation | Reference Data From Materials Project: {formula:Ce(Al10Co)2,spaceGroup:Fd-3m,id:mp-16966} |
| RD_833557886708_000 | computation | IRb 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_833560885901_000 | computation | Reference Data From Materials Project: {formula:Li2CuPO4,spaceGroup:P3_121,id:mp-762111} |
| RD_833562526662_000 | computation | CV in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_833586668642_000 | computation | Reference Data From Materials Project: {formula:Eu(MgSb)2,spaceGroup:P-3m1,id:mp-582736} |
| RD_833591305470_000 | computation | Reference Data From Materials Project: {formula:HfCoSn,spaceGroup:P-62c,id:mp-22315} |
| RD_833601897622_000 | computation | Reference Data From Materials Project: {formula:CsSnS3,spaceGroup:P-1,id:mp-561710} |
| RD_833625221110_000 | computation | Reference Data From Materials Project: {formula:HfRh3,spaceGroup:Pm-3m,id:mp-1027} |
| RD_833665699917_000 | computation | Reference Data From Materials Project: {formula:Al13Ru4,spaceGroup:C2/m,id:mp-17880} |
| RD_833672890432_000 | computation | Be in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_833681534866_000 | computation | Reference Data From Materials Project: {formula:HfB2,spaceGroup:P6/mmm,id:mp-1994} |
| RD_833692879501_000 | computation | Reference Data From Materials Project: {formula:PbWO4,spaceGroup:I4_1/a,id:mp-25176} |
| RD_833737532666_000 | computation | Reference Data From Materials Project: {formula:Mg3P2(HO)16,spaceGroup:C2/c,id:mp-766572} |
| RD_833740594582_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_833744850837_000 | computation | Reference Data From Materials Project: {formula:BaH8O5,spaceGroup:Pbnm,id:mp-28587} |
| RD_833764533652_000 | computation | Zn in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_833784184505_000 | computation | Reference Data From Materials Project: {formula:TlAs5S8,spaceGroup:P2_1/c,id:mp-28442} |
| RD_833814413215_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:P2_1/c,id:mp-771388} |
| RD_833823593351_000 | computation | Reference Data From Materials Project: {formula:FeCo9O20,spaceGroup:P-1,id:mp-771048} |
| RD_833832207926_000 | computation | Reference Data From Materials Project: {formula:KNaPrNbO5,spaceGroup:P4/nmm,id:mp-558317} |
| RD_833833117647_000 | computation | Reference Data From Materials Project: {formula:CuH2(CO2)2,spaceGroup:Pcab,id:mp-655052} |
| RD_833842080869_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:P1,id:mp-853270} |
| RD_833842883001_000 | computation | Reference Data From Materials Project: {formula:SrSiPd,spaceGroup:P2_13,id:mp-8843} |
| RD_833854768897_000 | computation | Reference Data From Materials Project: {formula:K2CuH8(CO3)4,spaceGroup:P2_1/c,id:mp-600154} |
| RD_833856258241_000 | computation | Reference Data From Materials Project: {formula:ErClO,spaceGroup:Pmnm,id:mp-755689} |
| RD_833862738800_000 | computation | Reference Data From Materials Project: {formula:CoP2O7,spaceGroup:P2_1/c,id:mp-31608} |
| RD_833864688248_000 | computation | Reference Data From Materials Project: {formula:Li2TiFe3O8,spaceGroup:P2_1,id:mp-776147} |
| RD_833878525794_000 | computation | Reference Data From Materials Project: {formula:TiCoSb,spaceGroup:F-43m,id:mp-5967} |
| RD_833879022761_000 | computation | Reference Data From Materials Project: {formula:PaP3,spaceGroup:P6_3/mmc,id:mp-862853} |
| RD_833888041562_000 | computation | Reference Data From Materials Project: {formula:Ba2TiO4,spaceGroup:P4/mmm,id:mp-36194} |
| RD_833901746426_000 | computation | Reference Data From Materials Project: {formula:GaSe2,spaceGroup:I-43m,id:mp-680721} |
| RD_833902594486_000 | computation | Pb in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_833917454788_000 | computation | Reference Data From Materials Project: {formula:Au2Se4O11,spaceGroup:C2/c,id:mp-27441} |
| RD_833919594956_000 | computation | Reference Data From Materials Project: {formula:Na6MgO4,spaceGroup:P6_3mc,id:mp-753816} |
| RD_833920284052_000 | computation | Reference Data From Materials Project: {formula:Ho2P4O13,spaceGroup:C2/c,id:mp-779522} |
| RD_833938210918_000 | computation | Reference Data From Materials Project: {formula:CaLaMnFeO6,spaceGroup:Pc,id:mp-40066} |
| RD_833948921691_000 | computation | Reference Data From Materials Project: {formula:Mn2NiO4,spaceGroup:Fd-3m,id:mp-32011} |
| RD_833950292227_000 | computation | Reference Data From Materials Project: {formula:Li14Co13O28,spaceGroup:P-1,id:mp-777836} |
| RD_833966667526_000 | computation | Reference Data From Materials Project: {formula:Sb2Pt,spaceGroup:Pa3,id:mp-562} |
| RD_833977728854_000 | computation | Reference Data From Materials Project: {formula:Yb2S2O,spaceGroup:P2_1/c,id:mp-22399} |
| RD_833993023887_000 | computation | Reference Data From Materials Project: {formula:CoSi,spaceGroup:P2_13,id:mp-7577} |
| RD_834003208445_000 | computation | Reference Data From Materials Project: {formula:RbCoCl3,spaceGroup:P6_3/mmc,id:mp-27707} |
| RD_834012740040_000 | computation | Reference Data From Materials Project: {formula:ScZnRh2,spaceGroup:Fm-3m,id:mp-867769} |
| RD_834016364964_000 | computation | Reference Data From Materials Project: {formula:Ca(ZnSb)2,spaceGroup:P-3m1,id:mp-7429} |
| RD_834026169788_000 | computation | Reference Data From Materials Project: {formula:KGaS2,spaceGroup:C2/c,id:mp-17650} |
| RD_834032431513_000 | computation | Reference Data From Materials Project: {formula:ScCuS2,spaceGroup:P3m1,id:mp-6980} |
| RD_834046309995_000 | computation | Reference Data From Materials Project: {formula:La2Ti3O9,spaceGroup:P6_3/m,id:mp-769997} |
| RD_834059318506_000 | computation | Reference Data From Materials Project: {formula:Mn2CuO4,spaceGroup:Fd-3m,id:mp-505421} |
| RD_834064122366_000 | computation | Reference Data From Materials Project: {formula:Ba4Na(RuO4)3,spaceGroup:P6_3mc,id:mp-542286} |
| RD_834082177132_000 | computation | Reference Data From Materials Project: {formula:Cd2Hg,spaceGroup:I4/mmm,id:mp-11299} |
| RD_834102585821_000 | computation | Reference Data From Materials Project: {formula:KPPdS4,spaceGroup:P4_2/mnm,id:mp-866637} |
| RD_834152792608_000 | computation | Reference Data From Materials Project: {formula:Li2Co3OF6,spaceGroup:P1,id:mp-764181} |
| RD_834157570449_000 | computation | NiTi in AFLOW crystal prototype AB_mP4_11_e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_834163576405_000 | computation | Reference Data From Materials Project: {formula:RhS2,spaceGroup:Pa3,id:mp-22555} |
| RD_834186887005_000 | computation | Reference Data From Materials Project: {formula:CsI,spaceGroup:Fm-3m,id:mp-614603} |
| RD_834197214202_000 | computation | Reference Data From Materials Project: {formula:LuCdPd2,spaceGroup:Fm-3m,id:mp-866207} |
| RD_834205481831_000 | computation | Reference Data From Materials Project: {formula:Ga2Te3,spaceGroup:Cc,id:mp-38970} |
| RD_834230463136_000 | computation | Reference Data From Materials Project: {formula:Ag3SI,spaceGroup:Pm-3m,id:mp-558189} |
| RD_834237150888_000 | computation | BN in AFLOW crystal prototype AB_hP4_187_ad_be. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_834249304312_000 | computation | Reference Data From Materials Project: {formula:LuSeO3F,spaceGroup:P2_1/c,id:mp-555022} |
| RD_834274852665_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(PO4)2,spaceGroup:P-1,id:mp-762711} |
| RD_834287936229_000 | computation | Reference Data From Materials Project: {formula:Li2CrFeO4,spaceGroup:P-1,id:mp-770032} |
| RD_834292283931_000 | computation | Reference Data From Materials Project: {formula:U3(HO5)2,spaceGroup:P1,id:mp-626114} |
| RD_834295555329_000 | computation | Reference Data From Materials Project: {formula:LiFeAsO4,spaceGroup:Pcmn,id:mp-542932} |
| RD_834306749387_000 | computation | Reference Data From Materials Project: {formula:Sr2SiO4,spaceGroup:Pmnb,id:mp-17825} |
| RD_834307883474_000 | computation | B in AFLOW crystal prototype A_tP50_134_a2m2n. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_834317127044_000 | computation | Reference Data From Materials Project: {formula:SmTlO3,spaceGroup:Pnma,id:mp-754787} |
| RD_834323556995_000 | computation | Reference Data From Materials Project: {formula:Sm2Mo2O7,spaceGroup:Fd-3m,id:mp-566186} |
| RD_834329964793_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2(SiO3)3,spaceGroup:Pnma,id:mp-762533} |
| RD_834345564076_000 | computation | Reference Data From Materials Project: {formula:Ga3NO3,spaceGroup:P1,id:mp-754335} |
| RD_834358324833_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P-4,id:mp-600059} |
| RD_834369203730_000 | computation | Reference Data From Materials Project: {formula:Cs2MgH12(SO7)2,spaceGroup:P2_1/c,id:mp-542417} |
| RD_834371157822_000 | computation | Reference Data From Materials Project: {formula:Ce2Mo4O15,spaceGroup:P-1,id:mp-648971} |
| RD_834391492527_000 | computation | Reference Data From Materials Project: {formula:CaAg2Sn,spaceGroup:Fm-3m,id:mp-865729} |
| RD_834392893824_000 | computation | Reference Data From Materials Project: {formula:CaSn2Ir,spaceGroup:Cmcm,id:mp-11957} |
| RD_834412555435_000 | computation | CoFe in AFLOW crystal prototype AB3_tP4_123_a_ce. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_834426679804_000 | computation | Reference Data From Materials Project: {formula:Li4Cr2Ni5O12,spaceGroup:P2_1,id:mp-780901} |
| RD_834455047002_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-778903} |
| RD_834455428971_000 | computation | Reference Data From Materials Project: {formula:NdPd3,spaceGroup:Pm-3m,id:mp-2333} |
| RD_834482812388_000 | computation | Reference Data From Materials Project: {formula:SrLiSb,spaceGroup:Pmnb,id:mp-7756} |
| RD_834489019175_000 | computation | Reference Data From Materials Project: {formula:Ti3Ni3(TeO8)2,spaceGroup:Cm,id:mp-771578} |
| RD_834490663193_000 | computation | Reference Data From Materials Project: {formula:LiIn2Ir,spaceGroup:Fm-3m,id:mp-31208} |
| RD_834495211496_000 | computation | Reference Data From Materials Project: {formula:LiBiP2O7,spaceGroup:P2_1/c,id:mp-759596} |
| RD_834498444843_000 | computation | Reference Data From Materials Project: {formula:Cs2NaTlF6,spaceGroup:Fm-3m,id:mp-13800} |
| RD_834511710628_000 | computation | Reference Data From Materials Project: {formula:Pb2CBr2O3,spaceGroup:P4/mbm,id:mp-510633} |
| RD_834519943045_000 | computation | Reference Data From Materials Project: {formula:KLi4NbO5,spaceGroup:P-1,id:mp-556902} |
| RD_834533920961_000 | computation | Reference Data From Materials Project: {formula:Y2Sb2O7,spaceGroup:P3_121,id:mp-777749} |
| RD_834544892010_000 | computation | Reference Data From Materials Project: {formula:DySiPt,spaceGroup:Pmnb,id:mp-20571} |
| RD_834549970886_000 | computation | Reference Data From Materials Project: {formula:Li3Ag2Ge3,spaceGroup:Pn-3m,id:mp-29166} |
| RD_834573386316_000 | computation | Reference Data From Materials Project: {formula:LiCoSnO4,spaceGroup:Imma,id:mp-780098} |
| RD_834639020511_000 | computation | Reference Data From Materials Project: {formula:Ca3Sn2S7,spaceGroup:Ccmm,id:mp-866827} |
| RD_834640040287_000 | computation | Reference Data From Materials Project: {formula:Hf2Al3C4,spaceGroup:P6_3/mmc,id:mp-570784} |
| RD_834694847027_000 | computation | Reference Data From Materials Project: {formula:Rb7NaZn2O6,spaceGroup:P-1,id:mp-559795} |
| RD_834695356506_000 | computation | Reference Data From Materials Project: {formula:CrO,spaceGroup:Fm-3m,id:mp-19091} |
| RD_834702293836_000 | computation | Reference Data From Materials Project: {formula:Cr2CdO4,spaceGroup:Fd-3m,id:mp-19262} |
| RD_834731535996_000 | computation | Reference Data From Materials Project: {formula:Ce(In2Au)2,spaceGroup:Pmcn,id:mp-21537} |
| RD_834766135985_000 | computation | Reference Data From Materials Project: {formula:HoRh3C,spaceGroup:Pm-3m,id:mp-22664} |
| RD_834789421992_000 | computation | Reference Data From Materials Project: {formula:Y2(Al3Co)3,spaceGroup:Cmcm,id:mp-11486} |
| RD_834793046756_000 | computation | Reference Data From Materials Project: {formula:Ba(PrS2)2,spaceGroup:I-42d,id:mp-36223} |
| RD_834800214188_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I432,id:mp-558598} |
| RD_834854713529_000 | computation | Reference Data From Materials Project: {formula:Na3CaFe4(SiO3)8,spaceGroup:C2,id:mp-698686} |
| RD_834867464326_000 | computation | Reference Data From Materials Project: {formula:ZnCuAsHO5,spaceGroup:Pmnn,id:mp-510608} |
| RD_834896914316_000 | computation | Reference Data From Materials Project: {formula:PmBiPd2,spaceGroup:Fm-3m,id:mp-862880} |
| RD_834903466435_000 | computation | Reference Data From Materials Project: {formula:CaGa4,spaceGroup:C2/m,id:mp-2461} |
| RD_834918995153_000 | computation | Reference Data From Materials Project: {formula:SmSbIr,spaceGroup:Pmnb,id:mp-11160} |
| RD_834933181414_000 | computation | Reference Data From Materials Project: {formula:LiMnO2,spaceGroup:P1,id:mp-780161} |
| RD_834937824400_000 | computation | Reference Data From Materials Project: {formula:U2Zn17,spaceGroup:P6_3/mmc,id:mp-569518} |
| RD_834964025258_000 | computation | Reference Data From Materials Project: {formula:Mo6PbBr14,spaceGroup:Pn3,id:mp-649327} |
| RD_835011187141_000 | computation | Reference Data From Materials Project: {formula:Sc(AlC)3,spaceGroup:P6_3/mmc,id:mp-4798} |
| RD_835032797271_000 | computation | Reference Data From Materials Project: {formula:LiSiPd2,spaceGroup:Fm-3m,id:mp-864997} |
| RD_835046902374_000 | computation | Reference Data From Materials Project: {formula:CuBi(PO4)2,spaceGroup:P2_1/m,id:mp-755760} |
| RD_835046961468_000 | computation | Reference Data From Materials Project: {formula:Lu6FeSb2,spaceGroup:P-62m,id:mp-11203} |
| RD_835066166585_000 | computation | Reference Data From Materials Project: {formula:KSiTc2,spaceGroup:F-43m,id:mp-631318} |
| RD_835097565372_000 | computation | Reference Data From Materials Project: {formula:Li5V6O5F19,spaceGroup:P1,id:mp-777596} |
| RD_835149843033_000 | computation | Reference Data From Materials Project: {formula:NbSbRh,spaceGroup:F-43m,id:mp-31453} |
| RD_835171497676_000 | computation | Reference Data From Materials Project: {formula:LiMgSnPd,spaceGroup:F-43m,id:mp-7555} |
| RD_835171794829_000 | computation | Reference Data From Materials Project: {formula:MnPH2O5,spaceGroup:C2/c,id:mp-25046} |
| RD_835212648968_000 | computation | Reference Data From Materials Project: {formula:Nd17Au36,spaceGroup:P4/nmm,id:mp-567586} |
| RD_835218015711_000 | computation | Reference Data From Materials Project: {formula:Rb2Ti6O13,spaceGroup:C2/m,id:mp-540784} |
| RD_835240211200_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)3,spaceGroup:P-6c2,id:mp-763564} |
| RD_835256597204_000 | computation | Reference Data From Materials Project: {formula:GaAg,spaceGroup:Pm-3m,id:mp-11478} |
| RD_835276469388_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6/mmm,id:mp-680222} |
| RD_835279038479_000 | computation | Reference Data From Materials Project: {formula:U2Al20Fe,spaceGroup:I-42m,id:mp-604254} |
| RD_835326696699_000 | computation | Reference Data From Materials Project: {formula:Ce3Co29(Si2B5)2,spaceGroup:P4/nmm,id:mp-16083} |
| RD_835338231072_000 | computation | Reference Data From Materials Project: {formula:Na2Te(H5O4)2,spaceGroup:C2/c,id:mp-721017} |
| RD_835347689482_000 | computation | Reference Data From Materials Project: {formula:Cd2SiO4,spaceGroup:Fddd,id:mp-4530} |
| RD_835385636159_000 | computation | Reference Data From Materials Project: {formula:V3(P3O10)2,spaceGroup:C222_1,id:mp-32504} |
| RD_835387131376_000 | computation | Reference Data From Materials Project: {formula:Sc3P2,spaceGroup:Pmnb,id:mp-22600} |
| RD_835396899921_000 | computation | Reference Data From Materials Project: {formula:LiHoHg2,spaceGroup:Fm-3m,id:mp-861874} |
| RD_835402032834_000 | computation | Reference Data From Materials Project: {formula:Fe2Te4O11,spaceGroup:P2_1/c,id:mp-510266} |
| RD_835411790551_000 | computation | Reference Data From Materials Project: {formula:Co5BiO12,spaceGroup:C2/m,id:mp-771662} |
| RD_835415027558_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)4,spaceGroup:C2/m,id:mp-32502} |
| RD_835434427540_000 | computation | Reference Data From Materials Project: {formula:Zn(HO)2,spaceGroup:P2_12_12_1,id:mp-697146} |
| RD_835453375518_000 | computation | Reference Data From Materials Project: {formula:Hg2Mo2O7,spaceGroup:C2/c,id:mp-704753} |
| RD_835457962787_000 | computation | Reference Data From Materials Project: {formula:CaIn2,spaceGroup:P6_3/mmc,id:mp-21068} |
| RD_835465276468_000 | computation | Reference Data From Materials Project: {formula:Ba21Si2O5,spaceGroup:Fd-3m,id:mp-563032} |
| RD_835465300729_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_835486248646_000 | computation | Reference Data From Materials Project: {formula:Li2MoO3,spaceGroup:P-1,id:mp-694855} |
| RD_835493991829_000 | computation | Reference Data From Materials Project: {formula:Sb2PbO6,spaceGroup:P-31m,id:mp-20727} |
| RD_835508073363_000 | computation | Reference Data From Materials Project: {formula:Li7Mn2P7O24,spaceGroup:P2/c,id:mp-761597} |
| RD_835545916969_000 | computation | Reference Data From Materials Project: {formula:CaTa2Bi2O9,spaceGroup:I4/mmm,id:mp-556848} |
| RD_835546313683_000 | computation | Reference Data From Materials Project: {formula:Ho4Ni13C4,spaceGroup:Cmmm,id:mp-863728} |
| RD_835547449558_000 | computation | Reference Data From Materials Project: {formula:CaGd2Zr(GaO3)4,spaceGroup:P-1,id:mp-686296} |
| RD_835556028554_000 | computation | Reference Data From Materials Project: {formula:K6Sn25,spaceGroup:P4_332,id:mp-571066} |
| RD_835556704128_000 | computation | Reference Data From Materials Project: {formula:Nd4Si4N7ClO3,spaceGroup:P2_12_12_1,id:mp-677703} |
| RD_835588455783_000 | computation | Reference Data From Materials Project: {formula:KSc2Co,spaceGroup:F-43m,id:mp-631466} |
| RD_835593717405_000 | computation | Reference Data From Materials Project: {formula:Ba10Li2Bi4O21,spaceGroup:P2_1ma,id:mp-774832} |
| RD_835611327607_000 | computation | Reference Data From Materials Project: {formula:UMn2,spaceGroup:Fd-3m,id:mp-339} |
| RD_835622716816_000 | computation | Reference Data From Materials Project: {formula:OsC4(ClO2)2,spaceGroup:C2/c,id:mp-638236} |
| RD_835647985156_000 | computation | Reference Data From Materials Project: {formula:TbTaO4,spaceGroup:C2/c,id:mp-554593} |
| RD_835681939451_000 | computation | Reference Data From Materials Project: {formula:NbS,spaceGroup:P-6m2,id:mp-2243} |
| RD_835692277042_000 | computation | Reference Data From Materials Project: {formula:Mn6P7O24,spaceGroup:P2_1/m,id:mp-504168} |
| RD_835697703116_000 | computation | Reference Data From Materials Project: {formula:DyBC,spaceGroup:Cmmm,id:mp-9936} |
| RD_835699464072_000 | computation | Reference Data From Materials Project: {formula:DyP5O14,spaceGroup:P2_1/c,id:mp-779125} |
| RD_835737578728_000 | computation | Reference Data From Materials Project: {formula:EuZr6(PO4)9,spaceGroup:P-3c1,id:mp-582856} |
| RD_835739954121_000 | computation | Reference Data From Materials Project: {formula:KCa9Mn(PO4)7,spaceGroup:R3c,id:mp-566697} |
| RD_835758727544_000 | computation | Reference Data From Materials Project: {formula:MgPt3,spaceGroup:Pm-3m,id:mp-30777} |
| RD_835773770118_000 | computation | Reference Data From Materials Project: {formula:Tm(CoSi)2,spaceGroup:I4/mmm,id:mp-3262} |
| RD_835780792931_000 | computation | Reference Data From Materials Project: {formula:RbBi(MoO4)2,spaceGroup:P2_1/c,id:mp-600262} |
| RD_835787491280_000 | computation | Reference Data From Materials Project: {formula:BiTeO4,spaceGroup:Cc,id:mp-863374} |
| RD_835795701241_000 | computation | Reference Data From Materials Project: {formula:La2(SiO3)3,spaceGroup:P-1,id:mp-756325} |
| RD_835839313864_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2Si3O10,spaceGroup:C2/c,id:mp-761394} |
| RD_835856495058_000 | computation | Reference Data From Materials Project: {formula:ScRh3C,spaceGroup:Pm-3m,id:mp-10712} |
| RD_835866204627_000 | computation | Reference Data From Materials Project: {formula:Ta5N6,spaceGroup:P6_3/mcm,id:mp-34761} |
| RD_835870597952_000 | computation | Reference Data From Materials Project: {formula:PaPd3,spaceGroup:P6_3/mmc,id:mp-862854} |
| RD_835875480846_000 | computation | Reference Data From Materials Project: {formula:BeSiNi2,spaceGroup:Fm-3m,id:mp-865792} |
| RD_835882231064_000 | computation | Reference Data From Materials Project: {formula:ErGa3,spaceGroup:Pm-3m,id:mp-398} |
| RD_835884738221_000 | computation | Reference Data From Materials Project: {formula:ScPaOs2,spaceGroup:Fm-3m,id:mp-867151} |
| RD_835910928479_000 | computation | Reference Data From Materials Project: {formula:Ba2Nd2Co4O11,spaceGroup:Pm2m,id:mp-561781} |
| RD_835935342099_000 | computation | Reference Data From Materials Project: {formula:Li3Bi3P8O29,spaceGroup:P1,id:mp-684454} |
| RD_835936952282_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(PO4)2,spaceGroup:P2_1/m,id:mp-761609} |
| RD_835938574592_000 | computation | Reference Data From Materials Project: {formula:CoSi2,spaceGroup:Fm-3m,id:mp-2379} |
| RD_835940882767_000 | computation | Reference Data From Materials Project: {formula:LiSiNi2,spaceGroup:Fm-3m,id:mp-10181} |
| RD_835943604898_000 | computation | Reference Data From Materials Project: {formula:K2GeF6,spaceGroup:P-3m1,id:mp-7825} |
| RD_835944597528_000 | computation | Reference Data From Materials Project: {formula:TaInO4,spaceGroup:P2/c,id:mp-8979} |
| RD_835946595965_000 | computation | Reference Data From Materials Project: {formula:Li2V3FeO8,spaceGroup:P2_1,id:mp-776146} |
| RD_835949019488_000 | computation | Reference Data From Materials Project: {formula:CeTaO4,spaceGroup:P2_1/c,id:mp-22074} |
| RD_836003507902_000 | computation | Reference Data From Materials Project: {formula:Rb2MnCl4,spaceGroup:I4/mmm,id:mp-22978} |
| RD_836019854070_000 | computation | Reference Data From Materials Project: {formula:YCrO3,spaceGroup:Pm-3m,id:mp-18770} |
| RD_836025787169_000 | computation | Reference Data From Materials Project: {formula:Yb2Ba(MoO4)4,spaceGroup:C2/c,id:mp-704669} |
| RD_836037709238_000 | computation | Reference Data From Materials Project: {formula:Te6Cl2O11,spaceGroup:Cmcm,id:mp-27808} |
| RD_836045597451_000 | computation | Ta in AFLOW crystal prototype A_tP30_136_af2ij (beta-U). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_836046120411_000 | computation | Reference Data From Materials Project: {formula:LiScP2O7,spaceGroup:P2_1,id:mp-10517} |
| RD_836063433447_000 | computation | Reference Data From Materials Project: {formula:Li2VOF4,spaceGroup:P1,id:mp-764761} |
| RD_836067795848_000 | computation | Reference Data From Materials Project: {formula:MnCoO4,spaceGroup:P2/m,id:mp-765892} |
| RD_836072976908_000 | computation | Reference Data From Materials Project: {formula:EuY2O4,spaceGroup:Fd-3m,id:mp-754557} |
| RD_836086516221_000 | computation | Reference Data From Materials Project: {formula:TaB2,spaceGroup:P6/mmm,id:mp-1108} |
| RD_836087600915_000 | computation | Reference Data From Materials Project: {formula:Pr2MoC2,spaceGroup:P4_2/mnm,id:mp-31258} |
| RD_836105369522_000 | computation | Reference Data From Materials Project: {formula:CsCdF3,spaceGroup:Pm-3m,id:mp-8399} |
| RD_836111753738_000 | computation | Reference Data From Materials Project: {formula:Mn3GaC,spaceGroup:Pm-3m,id:mp-21313} |
| RD_836117211681_000 | computation | Reference Data From Materials Project: {formula:CCl3F,spaceGroup:Pbca,id:mp-23071} |
| RD_836137535219_000 | computation | Reference Data From Materials Project: {formula:Tm3ReB7,spaceGroup:Cmcm,id:mp-865404} |
| RD_836155795862_000 | computation | Si in AFLOW crystal prototype A_tI4_141_a (betaSn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_836159893972_000 | computation | Reference Data From Materials Project: {formula:NiGePt2,spaceGroup:Fmmm,id:mp-29752} |
| RD_836170152328_000 | computation | Reference Data From Materials Project: {formula:Mn3TeO8,spaceGroup:P6_3mc,id:mp-771471} |
| RD_836186821156_000 | computation | CuN in AFLOW crystal prototype A3B_cP4_221_c_b (alpha-ReO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_836189368173_000 | computation | Reference Data From Materials Project: {formula:NaSrFeF6,spaceGroup:P2_12_12_1,id:mp-565319} |
| RD_836216906132_000 | computation | Cu in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_836223408637_000 | computation | Reference Data From Materials Project: {formula:VH16C6N6O7F2,spaceGroup:P-1,id:mp-565253} |
| RD_836231446453_000 | computation | Reference Data From Materials Project: {formula:PbIBr,spaceGroup:Pmnb,id:mp-571465} |
| RD_836248894413_000 | computation | Reference Data From Materials Project: {formula:U3Sn13Rh4,spaceGroup:Pm-3n,id:mp-12717} |
| RD_836252175230_000 | computation | Te in AFLOW crystal prototype A_hP3_152_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_836254380448_000 | computation | Reference Data From Materials Project: {formula:RbCu2I3,spaceGroup:Pmcn,id:mp-569764} |
| RD_836256742862_000 | computation | Reference Data From Materials Project: {formula:Yb2S3,spaceGroup:R-3c,id:mp-1301} |
| RD_836259079982_000 | computation | Reference Data From Materials Project: {formula:TmRh2,spaceGroup:Fd-3m,id:mp-30865} |
| RD_836270653328_000 | computation | Reference Data From Materials Project: {formula:SmS,spaceGroup:Fm-3m,id:mp-1269} |
| RD_836271796571_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3NbO8,spaceGroup:R-3m,id:mp-770024} |
| RD_836274586814_000 | computation | Reference Data From Materials Project: {formula:SrC10,spaceGroup:Im3,id:mp-17674} |
| RD_836275551942_000 | computation | Ge in AFLOW crystal prototype A_hP4_194_f (Lonsdaleite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_836286348314_000 | computation | Reference Data From Materials Project: {formula:CsEr(NbBr3)6,spaceGroup:P-31c,id:mp-569903} |
| RD_836298532711_000 | computation | Reference Data From Materials Project: {formula:NdO,spaceGroup:P6_3/mmc,id:mp-754197} |
| RD_836319055329_000 | computation | Reference Data From Materials Project: {formula:Fe5O3F7,spaceGroup:P-1,id:mp-780577} |
| RD_836329299268_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_836330523637_000 | computation | Reference Data From Materials Project: {formula:TaGaCo2,spaceGroup:Fm-3m,id:mp-30555} |
| RD_836331815209_000 | computation | Reference Data From Materials Project: {formula:Fe3H6C6(N3Cl4)2,spaceGroup:P-3,id:mp-634187} |
| RD_836360806702_000 | computation | Reference Data From Materials Project: {formula:CeMnSi2,spaceGroup:Cmcm,id:mp-5901} |
| RD_836391468674_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_836417766458_000 | computation | Reference Data From Materials Project: {formula:Li8Fe2O9,spaceGroup:P-1,id:mp-773577} |
| RD_836430687304_000 | computation | Reference Data From Materials Project: {formula:Ba4Nb3O12,spaceGroup:P6_3mc,id:mp-774719} |
| RD_836468586265_000 | computation | Reference Data From Materials Project: {formula:VCo3,spaceGroup:P6/mmm,id:mp-680599} |
| RD_836496588302_000 | computation | Reference Data From Materials Project: {formula:VPO5,spaceGroup:P-1,id:mp-25672} |
| RD_836504098953_000 | computation | Reference Data From Materials Project: {formula:NaLaO2,spaceGroup:I4_1/amd,id:mp-755586} |
| RD_836537376053_000 | computation | Reference Data From Materials Project: {formula:Li17Ti20O40,spaceGroup:P2/m,id:mp-677305} |
| RD_836545514203_000 | computation | Reference Data From Materials Project: {formula:LiSn4P7O24,spaceGroup:P-1,id:mp-757967} |
| RD_836554585530_000 | computation | Hf in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_836556657567_000 | computation | Reference Data From Materials Project: {formula:Li3Mn5(CoO6)2,spaceGroup:C2,id:mp-775491} |
| RD_836570731227_000 | computation | Reference Data From Materials Project: {formula:Ga(MoS2)4,spaceGroup:F-43m,id:mp-2885} |
| RD_836594967100_000 | computation | Reference Data From Materials Project: {formula:Nb14S5,spaceGroup:Pmnb,id:mp-683941} |
| RD_836605020136_000 | computation | Reference Data From Materials Project: {formula:GaFe3,spaceGroup:Pm-3m,id:mp-19870} |
| RD_836636236513_000 | computation | Reference Data From Materials Project: {formula:Ca3TlN,spaceGroup:Pm-3m,id:mp-10554} |
| RD_836663249113_000 | computation | Reference Data From Materials Project: {formula:Li3V(CO3)3,spaceGroup:Cc2m,id:mp-762048} |
| RD_836675626417_000 | computation | Reference Data From Materials Project: {formula:Nb2Te3,spaceGroup:C2/m,id:mp-570451} |
| RD_836678334900_000 | computation | Reference Data From Materials Project: {formula:V13O16,spaceGroup:I4_1/amd,id:mp-505775} |
| RD_836678991139_000 | computation | Reference Data From Materials Project: {formula:Tb11S16,spaceGroup:P22_12_1,id:mp-530036} |
| RD_836699557072_000 | computation | Reference Data From Materials Project: {formula:Li9S3N,spaceGroup:Pm-3m,id:mp-557964} |
| RD_836751310829_000 | computation | Reference Data From Materials Project: {formula:K3Nb2CuSe12,spaceGroup:P2_1/c,id:mp-6168} |
| RD_836755838419_000 | computation | Reference Data From Materials Project: {formula:BaSiTc2,spaceGroup:F-43m,id:mp-631504} |
| RD_836782949641_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4F,spaceGroup:P1,id:mp-776662} |
| RD_836806215864_000 | computation | Reference Data From Materials Project: {formula:Mn3(AgO2)4,spaceGroup:P3_121,id:mp-704268} |
| RD_836806486933_000 | computation | Reference Data From Materials Project: {formula:Li2Nb4ZnO12,spaceGroup:P1,id:mp-759322} |
| RD_836856357783_000 | computation | Reference Data From Materials Project: {formula:K2NaAs,spaceGroup:P6_3/mmc,id:mp-34127} |
| RD_836858014024_000 | computation | Reference Data From Materials Project: {formula:SrLi4NiO4,spaceGroup:P2_1/c,id:mp-778288} |
| RD_836861687511_000 | computation | Reference Data From Materials Project: {formula:Hf5Re24,spaceGroup:I-43m,id:mp-567490} |
| RD_836864433176_000 | computation | HW in AFLOW crystal prototype A5B_oP12_28_c2d_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_836880527377_000 | computation | Reference Data From Materials Project: {formula:FeCo,spaceGroup:Pm-3m,id:mp-2090} |
| RD_836884976045_000 | computation | Reference Data From Materials Project: {formula:YBi2IO4,spaceGroup:P4/mmm,id:mp-551816} |
| RD_836896863478_000 | computation | Reference Data From Materials Project: {formula:Tm(SiCu)2,spaceGroup:I4/mmm,id:mp-4903} |
| RD_836904061314_000 | computation | Reference Data From Materials Project: {formula:UCu5,spaceGroup:F-43m,id:mp-510148} |
| RD_836926011430_000 | computation | Reference Data From Materials Project: {formula:CoP2O7,spaceGroup:P2_1/c,id:mp-31582} |
| RD_836941763877_000 | computation | Reference Data From Materials Project: {formula:ThN,spaceGroup:Fm-3m,id:mp-834} |
| RD_836965997561_000 | computation | Reference Data From Materials Project: {formula:H7ClO3,spaceGroup:Cc,id:mp-625145} |
| RD_836966200811_000 | computation | Reference Data From Materials Project: {formula:Sn8P2O13,spaceGroup:C2/m,id:mp-767039} |
| RD_836967691589_000 | computation | Reference Data From Materials Project: {formula:Eu2Ti2O7,spaceGroup:Fd-3m,id:mp-505801} |
| RD_836978080036_000 | computation | Reference Data From Materials Project: {formula:CuCl,spaceGroup:Pa3,id:mp-23287} |
| RD_836992814782_000 | computation | Reference Data From Materials Project: {formula:RbFeP2O7,spaceGroup:P2_1/c,id:mp-24981} |
| RD_837009740225_000 | computation | Reference Data From Materials Project: {formula:U4Si6Tc7,spaceGroup:Im-3m,id:mp-20471} |
| RD_837023918522_000 | computation | Rb in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_837026845584_000 | computation | Reference Data From Materials Project: {formula:Re2Pt(CO)12,spaceGroup:P-1,id:mp-614325} |
| RD_837032065217_000 | computation | Reference Data From Materials Project: {formula:NaH9O5,spaceGroup:C2,id:mp-625378} |
| RD_837033828277_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Fd-3c,id:mp-556257} |
| RD_837054190832_000 | computation | Reference Data From Materials Project: {formula:Si2H2O5,spaceGroup:P1,id:mp-626085} |
| RD_837059429668_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si3ClO12,spaceGroup:P-43n,id:mp-23145} |
| RD_837086309806_000 | computation | Reference Data From Materials Project: {formula:Ca3InAu3,spaceGroup:Pmcn,id:mp-606503} |
| RD_837111177773_000 | computation | Reference Data From Materials Project: {formula:YbScO2,spaceGroup:P6_3/mmc,id:mp-769119} |
| RD_837111996495_000 | computation | Reference Data From Materials Project: {formula:Lu2TiO5,spaceGroup:Pnma,id:mp-771126} |
| RD_837117187332_000 | computation | Reference Data From Materials Project: {formula:Y2Pt2O7,spaceGroup:Fd-3m,id:mp-756347} |
| RD_837134094599_000 | computation | Reference Data From Materials Project: {formula:Nb(PO3)4,spaceGroup:C2/c,id:mp-757155} |
| RD_837139120221_000 | computation | Reference Data From Materials Project: {formula:K2Cr2AsHO10,spaceGroup:P3_1,id:mp-744181} |
| RD_837179758071_000 | computation | Reference Data From Materials Project: {formula:KNbO3,spaceGroup:C2mm,id:mp-5246} |
| RD_837181511624_000 | computation | Reference Data From Materials Project: {formula:H5C2NO4,spaceGroup:P2_1/c,id:mp-601210} |
| RD_837225242238_000 | computation | Reference Data From Materials Project: {formula:Tl2Pt2O7,spaceGroup:Fd-3m,id:mp-13801} |
| RD_837235228279_000 | computation | Reference Data From Materials Project: {formula:PmInPd2,spaceGroup:Fm-3m,id:mp-862924} |
| RD_837243031887_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-850921} |
| RD_837246103562_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_837260082208_000 | computation | Reference Data From Materials Project: {formula:TiCrO3,spaceGroup:P1,id:mp-769925} |
| RD_837278360724_000 | computation | Reference Data From Materials Project: {formula:ZrTiSe4,spaceGroup:P2/m,id:mp-570062} |
| RD_837280892651_000 | computation | Reference Data From Materials Project: {formula:Li2V(SiO3)2,spaceGroup:Pm2_1n,id:mp-767575} |
| RD_837304106321_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_837352514780_000 | computation | Reference Data From Materials Project: {formula:Er2ZnRu,spaceGroup:Fm-3m,id:mp-862895} |
| RD_837392313972_000 | computation | Reference Data From Materials Project: {formula:LiNbO3,spaceGroup:P1,id:mp-674361} |
| RD_837406006847_000 | computation | C in AFLOW crystal prototype A_oI120_71_lmn6o. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_837412576241_000 | computation | Reference Data From Materials Project: {formula:LiSnPO4,spaceGroup:P-1,id:mp-757490} |
| RD_837414828984_000 | computation | Reference Data From Materials Project: {formula:U(BO3)2,spaceGroup:C2/c,id:mp-31013} |
| RD_837438882512_000 | computation | Reference Data From Materials Project: {formula:H13S2N3O8,spaceGroup:P-1,id:mp-757652} |
| RD_837471015203_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:Cc,id:mp-704492} |
| RD_837478147701_000 | computation | Reference Data From Materials Project: {formula:Sr3TeO6,spaceGroup:Ia3,id:mp-772918} |
| RD_837488063674_000 | computation | OSi in AFLOW crystal prototype A2B_cP144_224_ij2k_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_837494645974_000 | computation | Reference Data From Materials Project: {formula:Nb3O7F,spaceGroup:Pnma,id:mp-760188} |
| RD_837540524376_000 | computation | Reference Data From Materials Project: {formula:Y5Mg24,spaceGroup:I-43m,id:mp-1988} |
| RD_837550901700_000 | computation | Reference Data From Materials Project: {formula:LiFePO5,spaceGroup:P2_1/c,id:mp-761489} |
| RD_837557097533_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P1,id:mp-684713} |
| RD_837565719368_000 | computation | Reference Data From Materials Project: {formula:V4(OF3)3,spaceGroup:P1,id:mp-782708} |
| RD_837572261428_000 | computation | Reference Data From Materials Project: {formula:UB2Ru3,spaceGroup:P6/mmm,id:mp-10137} |
| RD_837580848476_000 | computation | Reference Data From Materials Project: {formula:Pr,spaceGroup:P6_3/mmc,id:mp-38} |
| RD_837583523342_000 | computation | TeZn 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_837587377244_000 | computation | Reference Data From Materials Project: {formula:NaI,spaceGroup:Fm-3m,id:mp-23268} |
| RD_837595448036_000 | computation | Reference Data From Materials Project: {formula:K6InTe4Cl,spaceGroup:P6_3mc,id:mp-568916} |
| RD_837604421531_000 | computation | Reference Data From Materials Project: {formula:CaAl2Si2(H2O5)2,spaceGroup:Cmcm,id:mp-699257} |
| RD_837610627995_000 | computation | Reference Data From Materials Project: {formula:Li2VSiO4,spaceGroup:Pmnb,id:mp-767596} |
| RD_837641908277_000 | computation | Reference Data From Materials Project: {formula:TlInSiS4,spaceGroup:Pmcn,id:mp-556744} |
| RD_837657081809_000 | computation | Reference Data From Materials Project: {formula:Ba6Nb4S13O3,spaceGroup:Pcmn,id:mp-583297} |
| RD_837671906036_000 | computation | Reference Data From Materials Project: {formula:LiTi2P4H3O16,spaceGroup:P1,id:mp-753653} |
| RD_837673533085_000 | computation | Reference Data From Materials Project: {formula:CuH3(NO2)3,spaceGroup:P2_1/c,id:mp-707464} |
| RD_837699285404_000 | computation | Reference Data From Materials Project: {formula:Li8SiO6,spaceGroup:P6_3cm,id:mp-28549} |
| RD_837724000975_000 | computation | Reference Data From Materials Project: {formula:KBaPO4,spaceGroup:Pmnb,id:mp-6812} |
| RD_837738963266_000 | computation | Reference Data From Materials Project: {formula:NaAsO2,spaceGroup:Pcab,id:mp-3468} |
| RD_837741498597_000 | computation | Reference Data From Materials Project: {formula:LiFe7(O3F5)2,spaceGroup:P2,id:mp-777195} |
| RD_837743381649_000 | computation | Reference Data From Materials Project: {formula:Li3Mn5OF11,spaceGroup:P1,id:mp-764394} |
| RD_837751638524_000 | computation | Reference Data From Materials Project: {formula:CrP2O7,spaceGroup:P2_1/c,id:mp-540430} |
| RD_837762676724_000 | computation | Reference Data From Materials Project: {formula:Sb6O5F8,spaceGroup:P1,id:mp-753233} |
| RD_837767495764_000 | computation | Reference Data From Materials Project: {formula:Lu2P4O13,spaceGroup:C2/c,id:mp-773016} |
| RD_837774915247_000 | computation | Reference Data From Materials Project: {formula:Si6O13,spaceGroup:Pm,id:mp-673849} |
| RD_837785337298_000 | computation | Reference Data From Materials Project: {formula:SrLi2Sn,spaceGroup:Fm-3m,id:mp-867171} |
| RD_837790048183_000 | computation | Reference Data From Materials Project: {formula:Tm2NiIr,spaceGroup:Fm-3m,id:mp-865365} |
| RD_837818669953_000 | computation | Reference Data From Materials Project: {formula:Sn3PO4F3,spaceGroup:R3,id:mp-546757} |
| RD_837833174422_000 | computation | Reference Data From Materials Project: {formula:TeMo5O16,spaceGroup:P2_1/c,id:mp-560627} |
| RD_837836969810_000 | computation | Reference Data From Materials Project: {formula:B5H11N2,spaceGroup:C2/c,id:mp-27892} |
| RD_837867732507_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:P1,id:mp-778559} |
| RD_837874132126_000 | computation | Reference Data From Materials Project: {formula:LiSiRu2,spaceGroup:Fm-3m,id:mp-865838} |
| RD_837879594200_000 | computation | Reference Data From Materials Project: {formula:Mn3FeO8,spaceGroup:R-3m,id:mp-773305} |
| RD_837881256491_000 | computation | Reference Data From Materials Project: {formula:Li2MnSiO4,spaceGroup:P2_1/c,id:mp-853204} |
| RD_837888381203_000 | computation | Reference Data From Materials Project: {formula:NdSn3,spaceGroup:Pm-3m,id:mp-1977} |
| RD_837888852062_000 | computation | Reference Data From Materials Project: {formula:MnSiTc2,spaceGroup:Fm-3m,id:mp-864970} |
| RD_837897284910_000 | computation | Reference Data From Materials Project: {formula:S2NO,spaceGroup:P-1,id:mp-557302} |
| RD_837901895738_000 | computation | Reference Data From Materials Project: {formula:Sr5Li25La7(BiO6)8,spaceGroup:P1,id:mp-686736} |
| RD_837919905179_000 | computation | Reference Data From Materials Project: {formula:Ag9(BiO3)2,spaceGroup:Ccmm,id:mp-651048} |
| RD_837923601491_000 | computation | Reference Data From Materials Project: {formula:Rb3GaP2,spaceGroup:Pbca,id:mp-29363} |
| RD_837930049455_000 | computation | Reference Data From Materials Project: {formula:MoSe2,spaceGroup:P6_3/mmc,id:mp-1634} |
| RD_837936945461_000 | computation | Reference Data From Materials Project: {formula:LiIn2Pd,spaceGroup:Fm-3m,id:mp-20801} |
| RD_837979874699_000 | computation | Reference Data From Materials Project: {formula:HoHO2,spaceGroup:P2_1nm,id:mp-755543} |
| RD_837987040901_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3BiO8,spaceGroup:R-3m,id:mp-754723} |
| RD_837999174129_000 | computation | Reference Data From Materials Project: {formula:Li3AsH36(SeN3)4,spaceGroup:I-43m,id:mp-866667} |
| RD_838008784160_000 | computation | Reference Data From Materials Project: {formula:K6NaAu2IO8,spaceGroup:P2/c,id:mp-555392} |
| RD_838011263728_000 | computation | Reference Data From Materials Project: {formula:La4Ag2Se7,spaceGroup:Pc,id:mp-675223} |
| RD_838025885654_000 | computation | Reference Data From Materials Project: {formula:ZrSeO,spaceGroup:P2_13,id:mp-756361} |
| RD_838033581308_000 | computation | Reference Data From Materials Project: {formula:Ho2TiO5,spaceGroup:Pnma,id:mp-850864} |
| RD_838048532518_000 | computation | Reference Data From Materials Project: {formula:SnPSe3,spaceGroup:P2_1/c,id:mp-673705} |
| RD_838051858189_000 | computation | Reference Data From Materials Project: {formula:YbNbO4,spaceGroup:C2/c,id:mp-5466} |
| RD_838053463117_000 | computation | Cd in AFLOW crystal prototype A_hP2_194_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_838055538858_000 | computation | Reference Data From Materials Project: {formula:InH8C4NO10,spaceGroup:P6_222,id:mp-557319} |
| RD_838061452546_000 | computation | Reference Data From Materials Project: {formula:Gd2Te4O11,spaceGroup:C2/c,id:mp-542515} |
| RD_838079065512_000 | computation | Reference Data From Materials Project: {formula:P28Pb5I2,spaceGroup:P2_1/c,id:mp-646669} |
| RD_838114669496_000 | computation | Reference Data From Materials Project: {formula:Li3MnV3O8,spaceGroup:R-3m,id:mp-773230} |
| RD_838115295955_000 | computation | Reference Data From Materials Project: {formula:Li9Mn2AlO8,spaceGroup:Pnma,id:mp-770680} |
| RD_838143930611_000 | computation | Reference Data From Materials Project: {formula:Mg2PN3,spaceGroup:Cmc2_1,id:mp-3933} |
| RD_838146724996_000 | computation | Reference Data From Materials Project: {formula:CoAgO2,spaceGroup:P6_3/mmc,id:mp-19178} |
| RD_838162274285_000 | computation | Reference Data From Materials Project: {formula:Eu(ZnSn)2,spaceGroup:P4/nmm,id:mp-13135} |
| RD_838172825580_000 | computation | Reference Data From Materials Project: {formula:Na2Mn(PO3)5,spaceGroup:P2_1/m,id:mp-567904} |
| RD_838181677462_000 | computation | Reference Data From Materials Project: {formula:Li2Fe4O3F8,spaceGroup:P-1,id:mp-780815} |
| RD_838182284222_000 | computation | Reference Data From Materials Project: {formula:NaMgF3,spaceGroup:Pm-3m,id:mp-560399} |
| RD_838188424013_000 | computation | Reference Data From Materials Project: {formula:SiMo3,spaceGroup:Pm-3n,id:mp-1275} |
| RD_838198548918_000 | computation | BH in AFLOW crystal prototype AB3_aP16_2_2i_6i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_838231405709_000 | computation | Reference Data From Materials Project: {formula:Ni3(PO4)4,spaceGroup:C2/c,id:mp-697806} |
| RD_838231798594_000 | computation | Reference Data From Materials Project: {formula:Fe(CuS)2,spaceGroup:F-43m,id:mp-672708} |
| RD_838236878006_000 | computation | Reference Data From Materials Project: {formula:BaLiSi,spaceGroup:P-6m2,id:mp-9950} |
| RD_838241352958_000 | computation | CN in AFLOW crystal prototype A3B4_hP14_176_h_ch (carbo-nitride; C3N4, ICSD #41950). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_838248472390_000 | computation | Reference Data From Materials Project: {formula:Li7(SbS)2,spaceGroup:P-1,id:mp-767321} |
| RD_838248835285_000 | computation | Reference Data From Materials Project: {formula:Ag2CO3,spaceGroup:P31c,id:mp-560717} |
| RD_838255273227_000 | computation | Reference Data From Materials Project: {formula:U2Zn17,spaceGroup:P6_3/mmc,id:mp-680401} |
| RD_838267431497_000 | computation | Reference Data From Materials Project: {formula:KNb2O5,spaceGroup:Pc,id:mp-773070} |
| RD_838286769456_000 | computation | Reference Data From Materials Project: {formula:NdTlAu2,spaceGroup:Fm-3m,id:mp-864667} |
| RD_838286839985_000 | computation | Reference Data From Materials Project: {formula:Rb8SnO6,spaceGroup:P6_3cm,id:mp-769294} |
| RD_838293748875_000 | computation | Reference Data From Materials Project: {formula:Li2CuF4,spaceGroup:R-3,id:mp-760122} |
| RD_838303339194_000 | computation | Reference Data From Materials Project: {formula:TiCo2Si,spaceGroup:Fm-3m,id:mp-3657} |
| RD_838314693064_000 | computation | Reference Data From Materials Project: {formula:Rb2PtC2,spaceGroup:P-3m1,id:mp-10919} |
| RD_838316433604_000 | computation | Reference Data From Materials Project: {formula:Tl3SbSe3,spaceGroup:P2_13,id:mp-4876} |
| RD_838324920342_000 | computation | Reference Data From Materials Project: {formula:PaZnPt2,spaceGroup:Fm-3m,id:mp-862835} |
| RD_838340625554_000 | computation | Reference Data From Materials Project: {formula:YCdPd2,spaceGroup:Fm-3m,id:mp-865520} |
| RD_838354732873_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Fe3(SbO8)2,spaceGroup:Cm,id:mp-771925} |
| RD_838357393670_000 | computation | Reference Data From Materials Project: {formula:YbBa2NbO6,spaceGroup:Fm-3m,id:mp-19751} |
| RD_838371772210_000 | computation | Reference Data From Materials Project: {formula:Fe2CuH4(OF4)2,spaceGroup:C2/c,id:mp-644277} |
| RD_838393485434_000 | computation | Reference Data From Materials Project: {formula:NaCaAu2,spaceGroup:Fm-3m,id:mp-865082} |
| RD_838401597318_000 | computation | Reference Data From Materials Project: {formula:Sr2GaSbO6,spaceGroup:I4/m,id:mp-6304} |
| RD_838418715960_000 | computation | Reference Data From Materials Project: {formula:CaH8(NO5)2,spaceGroup:P2_1/c,id:mp-559136} |
| RD_838450581185_000 | computation | Reference Data From Materials Project: {formula:BePH3O5,spaceGroup:Pna2_1,id:mp-697592} |
| RD_838451724800_000 | computation | Reference Data From Materials Project: {formula:Li3NbV2O6,spaceGroup:C2/m,id:mp-773262} |
| RD_838468784024_000 | computation | Reference Data From Materials Project: {formula:Rb2Nb3Cl7O5,spaceGroup:C2/c,id:mp-558393} |
| RD_838491062099_000 | computation | Reference Data From Materials Project: {formula:MnVAgO4,spaceGroup:Pcmn,id:mp-558718} |
| RD_838500545816_000 | computation | Reference Data From Materials Project: {formula:MgSiO3,spaceGroup:Pna2_1,id:mp-642209} |
| RD_838510968046_000 | computation | Reference Data From Materials Project: {formula:LaFe5(GeO5)3,spaceGroup:Cmce,id:mp-650954} |
| RD_838518973438_000 | computation | Reference Data From Materials Project: {formula:UAlNi4,spaceGroup:F-43m,id:mp-16519} |
| RD_838519987761_000 | computation | Reference Data From Materials Project: {formula:K2TeI6,spaceGroup:P2_1/c,id:mp-27688} |
| RD_838522136122_000 | computation | Reference Data From Materials Project: {formula:TbKGeS4,spaceGroup:P2_1,id:mp-12011} |
| RD_838523647402_000 | computation | Reference Data From Materials Project: {formula:Sr6Cu3N5,spaceGroup:P4_2mc,id:mp-29136} |
| RD_838551688535_000 | computation | Reference Data From Materials Project: {formula:MnGa2Tc,spaceGroup:Fm-3m,id:mp-865200} |
| RD_838562291373_000 | computation | Reference Data From Materials Project: {formula:Rb,spaceGroup:Fm-3m,id:mp-12628} |
| RD_838566926947_000 | computation | Reference Data From Materials Project: {formula:AlTl2F5,spaceGroup:Ccmm,id:mp-504676} |
| RD_838566952319_000 | computation | Reference Data From Materials Project: {formula:Er2NiOs,spaceGroup:Fm-3m,id:mp-867344} |
| RD_838575926009_000 | computation | Reference Data From Materials Project: {formula:Li4Co3Sb5O16,spaceGroup:Cm,id:mp-770677} |
| RD_838576667355_000 | computation | Reference Data From Materials Project: {formula:Np3Sn,spaceGroup:Pm-3m,id:mp-571075} |
| RD_838581727927_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_838590486019_000 | computation | Reference Data From Materials Project: {formula:Sr2UCoO6,spaceGroup:P2_1/c,id:mp-24886} |
| RD_838596755028_000 | computation | Reference Data From Materials Project: {formula:TiCuSn,spaceGroup:P6_3mc,id:mp-19983} |
| RD_838596842453_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:R-3,id:mp-557604} |
| RD_838614143462_000 | computation | Reference Data From Materials Project: {formula:KLi2Mn2O4,spaceGroup:P2_1/m,id:mp-780874} |
| RD_838616839722_000 | computation | Reference Data From Materials Project: {formula:Ca2Zn2CuP3,spaceGroup:P6_3/mmc,id:mp-571306} |
| RD_838624270747_000 | computation | Reference Data From Materials Project: {formula:NaCaScZn(SiO3)4,spaceGroup:P2/c,id:mp-684991} |
| RD_838638106375_000 | computation | Reference Data From Materials Project: {formula:U(MoO4)2,spaceGroup:Pncb,id:mp-541038} |
| RD_838641704711_000 | computation | Reference Data From Materials Project: {formula:Ba(MgGe)2,spaceGroup:I4/mmm,id:mp-7876} |
| RD_838662678699_000 | computation | Reference Data From Materials Project: {formula:Al2(SO4)3,spaceGroup:R-3,id:mp-4417} |
| RD_838684866081_000 | computation | Reference Data From Materials Project: {formula:Pr2Ni12As7,spaceGroup:P-6,id:mp-861597} |
| RD_838723431559_000 | computation | Reference Data From Materials Project: {formula:LiNbZnO4,spaceGroup:P4_322,id:mp-18037} |
| RD_838783657772_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(Si2O5)3,spaceGroup:P6/mcc,id:mp-779273} |
| RD_838811976399_000 | computation | Reference Data From Materials Project: {formula:Li2Co2(SO4)3,spaceGroup:Pbcn,id:mp-778578} |
| RD_838820467011_000 | computation | Reference Data From Materials Project: {formula:Cd2SiO4,spaceGroup:Fd-3m,id:mp-560842} |
| RD_838834535849_000 | computation | Reference Data From Materials Project: {formula:NbCrP,spaceGroup:Pmnb,id:mp-20144} |
| RD_838858431803_000 | computation | Reference Data From Materials Project: {formula:PrAgSn,spaceGroup:P6_3mc,id:mp-31421} |
| RD_838868726976_000 | computation | Reference Data From Materials Project: {formula:NaAuO2,spaceGroup:Ccmm,id:mp-20343} |
| RD_838888633902_000 | computation | Reference Data From Materials Project: {formula:Zr7Sb4,spaceGroup:P2_1/c,id:mp-32967} |
| RD_838891362284_000 | computation | Reference Data From Materials Project: {formula:NaTi2O4,spaceGroup:Pmnb,id:mp-29356} |
| RD_838898608288_000 | computation | Reference Data From Materials Project: {formula:Sr2GeO4,spaceGroup:Pc2_1n,id:mp-557311} |
| RD_838901985047_000 | computation | Reference Data From Materials Project: {formula:LiFeP2HO7,spaceGroup:P-1,id:mp-850985} |
| RD_838914760145_000 | computation | Reference Data From Materials Project: {formula:TlHg,spaceGroup:Pm-3m,id:mp-11473} |
| RD_838920857128_000 | computation | Reference Data From Materials Project: {formula:Cd2H2SO6,spaceGroup:P2_1/c,id:mp-558011} |
| RD_838934335194_000 | computation | Reference Data From Materials Project: {formula:Ba(NaSi2)2,spaceGroup:I2mb,id:mp-752573} |
| RD_838942102501_000 | computation | Reference Data From Materials Project: {formula:ZrVF6,spaceGroup:Fm-3m,id:mp-557686} |
| RD_838961942622_000 | computation | Reference Data From Materials Project: {formula:CaSbAu,spaceGroup:P6_3/mmc,id:mp-16245} |
| RD_839002495529_000 | computation | CuMg 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_839008120391_000 | computation | Reference Data From Materials Project: {formula:Na2MnP2O7,spaceGroup:P-1,id:mp-566311} |
| RD_839050570598_000 | computation | Reference Data From Materials Project: {formula:H5IO6,spaceGroup:P2_1,id:mp-625274} |
| RD_839058042684_000 | computation | Reference Data From Materials Project: {formula:La21Fe8Sn7C12,spaceGroup:Fm-3m,id:mp-607917} |
| RD_839059576278_000 | computation | AlH in AFLOW crystal prototype AB3_oP24_58_ag_c2gh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_839060148430_000 | computation | Reference Data From Materials Project: {formula:AlSbI6,spaceGroup:C2/m,id:mp-28118} |
| RD_839078278797_000 | computation | Reference Data From Materials Project: {formula:Mg8BPt4,spaceGroup:Fd-3m,id:mp-568681} |
| RD_839121117943_000 | computation | Reference Data From Materials Project: {formula:Na8Co2O7,spaceGroup:P2_1/c,id:mp-778231} |
| RD_839127573318_000 | computation | Reference Data From Materials Project: {formula:H8AuC2S2BrN4,spaceGroup:C2/c,id:mp-740707} |
| RD_839132667443_000 | computation | Reference Data From Materials Project: {formula:KZrPSe6,spaceGroup:Pmc2_1,id:mp-639149} |
| RD_839141579066_000 | computation | Reference Data From Materials Project: {formula:Ce8SbPd24,spaceGroup:Pm-3m,id:mp-29101} |
| RD_839142458826_000 | computation | OZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_839148147445_000 | computation | Reference Data From Materials Project: {formula:B4C,spaceGroup:R-3m,id:mp-571655} |
| RD_839175764122_000 | computation | Reference Data From Materials Project: {formula:V5F11,spaceGroup:P2_1/c,id:mp-765348} |
| RD_839184606744_000 | computation | Reference Data From Materials Project: {formula:SmCd,spaceGroup:Pm-3m,id:mp-572} |
| RD_839187492807_000 | computation | Reference Data From Materials Project: {formula:Mn3O5F,spaceGroup:Pn2_1m,id:mp-763316} |
| RD_839226194447_000 | computation | Reference Data From Materials Project: {formula:Te2AuI,spaceGroup:Pmcm,id:mp-27527} |
| RD_839232345208_000 | computation | Reference Data From Materials Project: {formula:KCuF3,spaceGroup:I4/mcm,id:mp-556045} |
| RD_839232739855_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:P-6m2,id:mp-604884} |
| RD_839233903301_000 | computation | Reference Data From Materials Project: {formula:ErB4Rh,spaceGroup:Pmcb,id:mp-13342} |
| RD_839252490716_000 | computation | Reference Data From Materials Project: {formula:Li3VP2H2O9,spaceGroup:C2/m,id:mp-774317} |
| RD_839269704466_000 | computation | Reference Data From Materials Project: {formula:Li2CoNiO4,spaceGroup:Imma,id:mp-765786} |
| RD_839276609023_000 | computation | Reference Data From Materials Project: {formula:CaPHO4,spaceGroup:P1,id:mp-24390} |
| RD_839296424739_000 | computation | Reference Data From Materials Project: {formula:Mn3ZnN,spaceGroup:Pm-3m,id:mp-15805} |
| RD_839301521429_000 | computation | Reference Data From Materials Project: {formula:Tm7Cl15,spaceGroup:Pbnm,id:mp-680292} |
| RD_839305119485_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:C2cm,id:mp-765842} |
| RD_839358149334_000 | computation | Reference Data From Materials Project: {formula:RbH4SNO4,spaceGroup:Pmnb,id:mp-555770} |
| RD_839387655735_000 | computation | Reference Data From Materials Project: {formula:NdMg,spaceGroup:Pm-3m,id:mp-1327} |
| RD_839409156949_000 | computation | Reference Data From Materials Project: {formula:Li2NbV3O8,spaceGroup:P4_332,id:mp-774010} |
| RD_839411563621_000 | computation | Reference Data From Materials Project: {formula:Ba2LaTaO6,spaceGroup:P2_1/c,id:mp-557713} |
| RD_839415947618_000 | computation | Reference Data From Materials Project: {formula:Sr2LiReO6,spaceGroup:Fm-3m,id:mp-12525} |
| RD_839423708459_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:P1,id:mp-777502} |
| RD_839456060580_000 | computation | Reference Data From Materials Project: {formula:CaAl2O4,spaceGroup:P2_1/c,id:mp-2963} |
| RD_839481728554_000 | computation | Reference Data From Materials Project: {formula:TlCd(NO2)3,spaceGroup:R3,id:mp-11018} |
| RD_839486785715_000 | computation | Reference Data From Materials Project: {formula:Li4MnFe3(BO3)4,spaceGroup:P1,id:mp-850362} |
| RD_839545577915_000 | computation | Reference Data From Materials Project: {formula:Bi4O5F2,spaceGroup:P2_1/c,id:mp-753699} |
| RD_839552528972_000 | computation | Reference Data From Materials Project: {formula:Ti(SiO3)2,spaceGroup:Pbca,id:mp-766596} |
| RD_839555525754_000 | computation | Reference Data From Materials Project: {formula:Li5Ti3Mn2(PO4)6,spaceGroup:P1,id:mp-777015} |
| RD_839560712248_000 | computation | Reference Data From Materials Project: {formula:TiI4,spaceGroup:C2/c,id:mp-541013} |
| RD_839585054225_000 | computation | Reference Data From Materials Project: {formula:LiV3CrO8,spaceGroup:P1,id:mp-769589} |
| RD_839589002347_000 | computation | Reference Data From Materials Project: {formula:YbIn,spaceGroup:Pm-3m,id:mp-2459} |
| RD_839591139938_000 | computation | Reference Data From Materials Project: {formula:U(TeO3)3,spaceGroup:Pa3,id:mp-554219} |
| RD_839608515676_000 | computation | Reference Data From Materials Project: {formula:Ti3Pb,spaceGroup:P6_3/mmc,id:mp-866184} |
| RD_839609013575_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Im-3m,id:mp-600005} |
| RD_839610026456_000 | computation | Reference Data From Materials Project: {formula:SmCoSe2ClO6,spaceGroup:P-1,id:mp-704112} |
| RD_839618291898_000 | computation | Reference Data From Materials Project: {formula:YbBa2TaO6,spaceGroup:Fm-3m,id:mp-7127} |
| RD_839677333639_000 | computation | Reference Data From Materials Project: {formula:K3Sb,spaceGroup:P6_3/mmc,id:mp-14017} |
| RD_839689002228_000 | computation | Reference Data From Materials Project: {formula:KMnAg3(CN)6,spaceGroup:P312,id:mp-571384} |
| RD_839694883917_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_839712145373_000 | computation | Reference Data From Materials Project: {formula:Cs2TeO4,spaceGroup:Pmnb,id:mp-669353} |
| RD_839715460273_000 | computation | CdS 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_839718894848_000 | computation | MoPt in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_839721813596_000 | computation | Reference Data From Materials Project: {formula:Rb2Pd3S4,spaceGroup:Fmmm,id:mp-11695} |
| RD_839745606711_000 | computation | Reference Data From Materials Project: {formula:ThSnRu2,spaceGroup:Fm-3m,id:mp-865944} |
| RD_839747175488_000 | computation | Reference Data From Materials Project: {formula:Mn3TeO8,spaceGroup:R-3m,id:mp-771740} |
| RD_839753032344_000 | computation | Reference Data From Materials Project: {formula:Cr2TeO6,spaceGroup:P4_2/mnm,id:mp-24917} |
| RD_839758000133_000 | computation | Reference Data From Materials Project: {formula:Li6Ti9O20,spaceGroup:C2/m,id:mp-685797} |
| RD_839772737706_000 | computation | Reference Data From Materials Project: {formula:HfGeTe,spaceGroup:P4/nmm,id:mp-13964} |
| RD_839782130097_000 | computation | Reference Data From Materials Project: {formula:TlNi4(PO4)3,spaceGroup:Cmc2_1,id:mp-705059} |
| RD_839795226242_000 | computation | Reference Data From Materials Project: {formula:Ce(BRu)2,spaceGroup:Fddd,id:mp-15588} |
| RD_839841070740_000 | computation | Reference Data From Materials Project: {formula:S4N5Cl,spaceGroup:P2_1/c,id:mp-556273} |
| RD_839845051088_000 | computation | Reference Data From Materials Project: {formula:NdSbMo2O9,spaceGroup:C2/c,id:mp-566695} |
| RD_839886666377_000 | computation | Reference Data From Materials Project: {formula:EuBa3Ru2O9,spaceGroup:P6_3/mmc,id:mp-556259} |
| RD_839887019299_000 | computation | Reference Data From Materials Project: {formula:TiGaRh,spaceGroup:F-43m,id:mp-567679} |
| RD_839887194404_000 | computation | Reference Data From Materials Project: {formula:EuBa2TaO6,spaceGroup:I4/m,id:mp-21348} |
| RD_839972971221_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_839985809293_000 | computation | Reference Data From Materials Project: {formula:NbSe2,spaceGroup:P6_3/mmc,id:mp-2207} |
| RD_839995550588_000 | computation | Reference Data From Materials Project: {formula:ErNiSb,spaceGroup:F-43m,id:mp-21272} |
| RD_840000584189_000 | computation | Reference Data From Materials Project: {formula:BeRh,spaceGroup:Pm-3m,id:mp-11276} |
| RD_840014261052_000 | computation | BO in AFLOW crystal prototype A2B_mC12_12_2i_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_840017484709_000 | computation | Reference Data From Materials Project: {formula:ZrInCu2,spaceGroup:Fm-3m,id:mp-623134} |
| RD_840018278613_000 | computation | Reference Data From Materials Project: {formula:Mn7F16,spaceGroup:R-3,id:mp-868279} |
| RD_840031032826_000 | computation | Reference Data From Materials Project: {formula:CeSn3,spaceGroup:Pm-3m,id:mp-1911} |
| RD_840039620701_000 | computation | Reference Data From Materials Project: {formula:Tl18Ag59Se39,spaceGroup:P3,id:mp-685442} |
| RD_840042417521_000 | computation | Reference Data From Materials Project: {formula:TlIn5S6,spaceGroup:P2_1/m,id:mp-505747} |
| RD_840051031395_000 | computation | Reference Data From Materials Project: {formula:TiZnPd2,spaceGroup:Fm-3m,id:mp-865079} |
| RD_840056601050_000 | computation | Reference Data From Materials Project: {formula:Mn2P,spaceGroup:P-62m,id:mp-1849} |
| RD_840072340776_000 | computation | Se in AFLOW crystal prototype A_hP3_152_a (gammaSe). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_840075200178_000 | computation | Reference Data From Materials Project: {formula:YbIn,spaceGroup:Pm-3m,id:mp-2459} |
| RD_840081649299_000 | computation | Reference Data From Materials Project: {formula:CoPO4,spaceGroup:P2_1/c,id:mp-540093} |
| RD_840126022884_000 | computation | Reference Data From Materials Project: {formula:TiSnRu2,spaceGroup:Fm-3m,id:mp-865888} |
| RD_840137023693_000 | computation | Reference Data From Materials Project: {formula:KEr(PO3)4,spaceGroup:P2_1,id:mp-18572} |
| RD_840163124386_000 | computation | Reference Data From Materials Project: {formula:Nd(HO)3,spaceGroup:P2_1/m,id:mp-625403} |
| RD_840169401271_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Mn7O18,spaceGroup:Pbam,id:mp-769508} |
| RD_840170535267_000 | computation | Reference Data From Materials Project: {formula:K2PtF6,spaceGroup:P-3m1,id:mp-3821} |
| RD_840184293679_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3CoO8,spaceGroup:R-3m,id:mp-774116} |
| RD_840189408207_000 | computation | MnO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_840193319376_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P2_12_12_1,id:mp-762021} |
| RD_840193533851_000 | computation | Reference Data From Materials Project: {formula:Ca4Bi6O13,spaceGroup:P1,id:mp-674646} |
| RD_840203480448_000 | computation | Reference Data From Materials Project: {formula:Rb2SbBr6,spaceGroup:I4_1/amd,id:mp-540811} |
| RD_840207694486_000 | computation | Reference Data From Materials Project: {formula:Sn(PO3)2,spaceGroup:Pbca,id:mp-766947} |
| RD_840217902430_000 | computation | Reference Data From Materials Project: {formula:NaLaTiO4,spaceGroup:P4/nmm,id:mp-6514} |
| RD_840218404481_000 | computation | Reference Data From Materials Project: {formula:Ba2B5ClO9,spaceGroup:P2nn,id:mp-555742} |
| RD_840221627309_000 | computation | Reference Data From Materials Project: {formula:Ba2(Mo2S3)3,spaceGroup:P6_3mc,id:mp-532273} |
| RD_840254343373_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ibmm,id:mp-555394} |
| RD_840270813867_000 | computation | Reference Data From Materials Project: {formula:LiFe(SiO3)2,spaceGroup:Pbca,id:mp-761767} |
| RD_840289308570_000 | computation | AlV 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_840292974396_000 | computation | Reference Data From Materials Project: {formula:LiTi(SiO3)2,spaceGroup:P-1,id:mp-757048} |
| RD_840315374600_000 | computation | Reference Data From Materials Project: {formula:Mn2FeO6,spaceGroup:Ccme,id:mp-767120} |
| RD_840323810846_000 | computation | Reference Data From Materials Project: {formula:BaPr2ZnS5,spaceGroup:I4/mcm,id:mp-16454} |
| RD_840336781800_000 | computation | Reference Data From Materials Project: {formula:Re3O8,spaceGroup:C2/m,id:mp-32795} |
| RD_840339976530_000 | computation | Reference Data From Materials Project: {formula:Li2GdTl,spaceGroup:Fm-3m,id:mp-865349} |
| RD_840345811338_000 | computation | Reference Data From Materials Project: {formula:Rh,spaceGroup:Fm-3m,id:mp-74} |
| RD_840354681622_000 | computation | Reference Data From Materials Project: {formula:CaH8(BrO6)2,spaceGroup:P-1,id:mp-745067} |
| RD_840359533951_000 | computation | Reference Data From Materials Project: {formula:KAlSb4,spaceGroup:Pmnb,id:mp-29373} |
| RD_840366821669_000 | computation | Reference Data From Materials Project: {formula:Li2Si6Ni2O15,spaceGroup:Cmce,id:mp-853137} |
| RD_840369264438_000 | computation | Reference Data From Materials Project: {formula:Mn8O13F3,spaceGroup:P1,id:mp-850406} |
| RD_840386806159_000 | computation | Reference Data From Materials Project: {formula:Li2CrS3,spaceGroup:C2/m,id:mp-753632} |
| RD_840412303728_000 | computation | Reference Data From Materials Project: {formula:CoP2O7,spaceGroup:C2,id:mp-31529} |
| RD_840432239854_000 | computation | Reference Data From Materials Project: {formula:CsInS2,spaceGroup:C2/c,id:mp-559459} |
| RD_840437165392_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-849447} |
| RD_840451957049_000 | computation | Reference Data From Materials Project: {formula:FeP2O7,spaceGroup:C2,id:mp-31793} |
| RD_840466599133_000 | computation | Reference Data From Materials Project: {formula:C2Se(SN)2,spaceGroup:Pbnm,id:mp-6615} |
| RD_840466705757_000 | computation | Reference Data From Materials Project: {formula:Yb7Mg3Ge8,spaceGroup:P2_1/c,id:mp-685798} |
| RD_840498536144_000 | computation | Reference Data From Materials Project: {formula:KCr2PbF9,spaceGroup:Pmnb,id:mp-567350} |
| RD_840502107340_000 | computation | Reference Data From Materials Project: {formula:Mo2HO6,spaceGroup:P1,id:mp-626138} |
| RD_840530648002_000 | computation | Reference Data From Materials Project: {formula:Li3Ni2(PO4)3,spaceGroup:C2/c,id:mp-504123} |
| RD_840531636169_000 | computation | Reference Data From Materials Project: {formula:Li3Cr4(PO4)6,spaceGroup:P1,id:mp-767757} |
| RD_840533303430_000 | computation | Reference Data From Materials Project: {formula:B4C,spaceGroup:R-3m,id:mp-8035} |
| RD_840543935903_000 | computation | Reference Data From Materials Project: {formula:KHgC3(NO)3,spaceGroup:Pmnb,id:mp-18376} |
| RD_840549886161_000 | computation | Reference Data From Materials Project: {formula:Cs3Zr2I9,spaceGroup:P6_3/mmc,id:mp-540822} |
| RD_840560335551_000 | computation | Reference Data From Materials Project: {formula:MoH4O5,spaceGroup:Pc,id:mp-625735} |
| RD_840574588459_000 | computation | Reference Data From Materials Project: {formula:Hg3C2(N2Cl)2,spaceGroup:Pb2_1a,id:mp-569515} |
| RD_840582564809_000 | computation | Reference Data From Materials Project: {formula:Li2VCrP2(O4F)2,spaceGroup:P-1,id:mp-765064} |
| RD_840588673923_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_840595135064_000 | computation | Reference Data From Materials Project: {formula:Li3CuS2,spaceGroup:I4_1/amd,id:mp-753741} |
| RD_840620779822_000 | computation | Reference Data From Materials Project: {formula:Na3In(PO4)2,spaceGroup:P2_1/c,id:mp-6336} |
| RD_840627361299_000 | computation | Reference Data From Materials Project: {formula:Nd10Se19,spaceGroup:P-1,id:mp-673692} |
| RD_840634879252_000 | computation | Reference Data From Materials Project: {formula:Li2MgTi3O8,spaceGroup:P2_13,id:mp-774752} |
| RD_840638727249_000 | computation | Reference Data From Materials Project: {formula:Ba2ErCl7,spaceGroup:P2_1/c,id:mp-651358} |
| RD_840639176197_000 | computation | FeN in AFLOW crystal prototype A3B_hP8_182_g_c (metal-boride; B1Fe3, ICSD #184958). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_840658883057_000 | computation | Reference Data From Materials Project: {formula:ScSiCu,spaceGroup:P-62m,id:mp-15322} |
| RD_840658990820_000 | computation | Reference Data From Materials Project: {formula:Rb2Ti(GeO3)3,spaceGroup:P-3c1,id:mp-555252} |
| RD_840694830060_000 | computation | Reference Data From Materials Project: {formula:UTa2O8,spaceGroup:P-31m,id:mp-27862} |
| RD_840714406364_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571660} |
| RD_840722019671_000 | computation | Reference Data From Materials Project: {formula:Ba6YI15,spaceGroup:P2_1/c,id:mp-776610} |
| RD_840728322035_000 | computation | Reference Data From Materials Project: {formula:Ba(HO)2,spaceGroup:P1,id:mp-627077} |
| RD_840738813150_000 | computation | Reference Data From Materials Project: {formula:Sm2Mn2O7,spaceGroup:Fd-3m,id:mp-769900} |
| RD_840776769008_000 | computation | Reference Data From Materials Project: {formula:LuThTc2,spaceGroup:Fm-3m,id:mp-865416} |
| RD_840792888516_000 | computation | Reference Data From Materials Project: {formula:Cu2Se,spaceGroup:F-43m,id:mp-22297} |
| RD_840808083267_000 | computation | Reference Data From Materials Project: {formula:Sc2O3,spaceGroup:P-3m1,id:mp-13060} |
| RD_840814627706_000 | computation | Reference Data From Materials Project: {formula:CsFeF3,spaceGroup:Pm-3m,id:mp-558694} |
| RD_840840674938_000 | computation | FeNb in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_840842070681_000 | computation | Reference Data From Materials Project: {formula:MnNiO3,spaceGroup:R-3,id:mp-19331} |
| RD_840874129906_000 | computation | Reference Data From Materials Project: {formula:K2NaMnO4,spaceGroup:Fddd,id:mp-616689} |
| RD_840876155929_000 | computation | Reference Data From Materials Project: {formula:Re3Pt,spaceGroup:P6_3/mmc,id:mp-862589} |
| RD_840878254563_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:P2_1/c,id:mp-776621} |
| RD_840884891417_000 | computation | Reference Data From Materials Project: {formula:HoMn4(CuO4)3,spaceGroup:Im3,id:mp-641065} |
| RD_840885443674_000 | computation | Reference Data From Materials Project: {formula:Ca3(AlSi)2,spaceGroup:Immm,id:mp-9577} |
| RD_840902502106_000 | computation | Reference Data From Materials Project: {formula:LiCuS2,spaceGroup:Pnnm,id:mp-766486} |
| RD_840904720659_000 | computation | Reference Data From Materials Project: {formula:Na2ZrNi(P2O7)2,spaceGroup:P1,id:mp-18984} |
| RD_840943491942_000 | computation | Reference Data From Materials Project: {formula:Li5Mn5(SnO6)2,spaceGroup:C2,id:mp-771490} |
| RD_840957457679_000 | computation | Reference Data From Materials Project: {formula:Li4Co(OF)2,spaceGroup:C2/m,id:mp-853163} |
| RD_840962588385_000 | computation | Reference Data From Materials Project: {formula:LaBr2,spaceGroup:P6_3/mmc,id:mp-28572} |
| RD_840979967258_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_840995922657_000 | computation | Reference Data From Materials Project: {formula:Cu3As,spaceGroup:I-43d,id:mp-1966} |
| RD_841004976499_000 | computation | Reference Data From Materials Project: {formula:Ba2HoTaO6,spaceGroup:I4/m,id:mp-13000} |
| RD_841025944416_000 | computation | Reference Data From Materials Project: {formula:Li2DyIn,spaceGroup:Fm-3m,id:mp-865580} |
| RD_841027554322_000 | computation | Reference Data From Materials Project: {formula:ZrPt3,spaceGroup:Pm-3m,id:mp-30858} |
| RD_841028522509_000 | computation | Reference Data From Materials Project: {formula:LiVCr(P2O7)2,spaceGroup:P1,id:mp-767608} |
| RD_841047649923_000 | computation | Reference Data From Materials Project: {formula:CeMo12(NO27)2,spaceGroup:R-3,id:mp-867150} |
| RD_841048861935_000 | computation | Reference Data From Materials Project: {formula:Li4Cu(PO4)2,spaceGroup:P-1,id:mp-752943} |
| RD_841051114029_000 | computation | Reference Data From Materials Project: {formula:ThB12,spaceGroup:Fm-3m,id:mp-12570} |
| RD_841060758868_000 | computation | Reference Data From Materials Project: {formula:VSiTc2,spaceGroup:Fm-3m,id:mp-865472} |
| RD_841068136300_000 | computation | Reference Data From Materials Project: {formula:Tb2Si5Rh3,spaceGroup:C2/c,id:mp-12879} |
| RD_841076885160_000 | computation | Reference Data From Materials Project: {formula:Li2SO4,spaceGroup:P1,id:mp-676723} |
| RD_841083225807_000 | computation | Reference Data From Materials Project: {formula:GdP5O14,spaceGroup:P2_1/c,id:mp-558487} |
| RD_841095984727_000 | computation | Reference Data From Materials Project: {formula:LiVF3,spaceGroup:P2_13,id:mp-778509} |
| RD_841116232493_000 | computation | Reference Data From Materials Project: {formula:YS2,spaceGroup:Fd-3m,id:mp-16228} |
| RD_841153578877_000 | computation | Reference Data From Materials Project: {formula:TmSeClO3,spaceGroup:Pmnb,id:mp-558516} |
| RD_841154320185_000 | computation | Reference Data From Materials Project: {formula:Si3CCl7,spaceGroup:C2/c,id:mp-30051} |
| RD_841154557870_000 | computation | Reference Data From Materials Project: {formula:YH24C9N6(ClO)3,spaceGroup:R-3,id:mp-558263} |
| RD_841179326329_000 | computation | Reference Data From Materials Project: {formula:TbNa2O3,spaceGroup:P-1,id:mp-686281} |
| RD_841188545902_000 | computation | Reference Data From Materials Project: {formula:LiVP2O7,spaceGroup:P2_1/c,id:mp-705340} |
| RD_841199820890_000 | computation | Reference Data From Materials Project: {formula:Ti3Sb,spaceGroup:Pm-3n,id:mp-1412} |
| RD_841204623428_000 | computation | Reference Data From Materials Project: {formula:ReN2(OF4)2,spaceGroup:Pmnb,id:mp-623064} |
| RD_841209272144_000 | computation | Reference Data From Materials Project: {formula:LiVPO5,spaceGroup:Pc,id:mp-764047} |
| RD_841244411221_000 | computation | Reference Data From Materials Project: {formula:Mg3Al8FeSi6,spaceGroup:P-62m,id:mp-571315} |
| RD_841266033881_000 | computation | Reference Data From Materials Project: {formula:HoSiRu,spaceGroup:Pmnb,id:mp-22497} |
| RD_841300638628_000 | computation | Reference Data From Materials Project: {formula:CdSO4,spaceGroup:Pn2_1m,id:mp-5679} |
| RD_841302043582_000 | computation | Reference Data From Materials Project: {formula:KCrH18N6(ClO2)4,spaceGroup:R-3m,id:mp-25513} |
| RD_841304757909_000 | computation | Reference Data From Materials Project: {formula:Re3S4Cl,spaceGroup:P2_1/c,id:mp-653579} |
| RD_841322028445_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_841337491651_000 | computation | Reference Data From Materials Project: {formula:CaP4(HO6)2,spaceGroup:P2_1/c,id:mp-697657} |
| RD_841349717926_000 | computation | Reference Data From Materials Project: {formula:YPt3,spaceGroup:Pm-3m,id:mp-2403} |
| RD_841365861309_000 | computation | Reference Data From Materials Project: {formula:AlMo3,spaceGroup:Pm-3n,id:mp-259} |
| RD_841370026596_000 | computation | Reference Data From Materials Project: {formula:U2TeN2,spaceGroup:I4/mmm,id:mp-5505} |
| RD_841380911698_000 | computation | Reference Data From Materials Project: {formula:HoHO2,spaceGroup:P2_1/m,id:mp-626173} |
| RD_841385187461_000 | computation | Reference Data From Materials Project: {formula:CdAu,spaceGroup:P31m,id:mp-16886} |
| RD_841446278889_000 | computation | Reference Data From Materials Project: {formula:Rb3Bi,spaceGroup:Fm-3m,id:mp-23304} |
| RD_841448757063_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe(BO3)4,spaceGroup:P1,id:mp-778690} |
| RD_841453338529_000 | computation | Reference Data From Materials Project: {formula:Os,spaceGroup:P6_3/mmc,id:mp-49} |
| RD_841475188396_000 | computation | FeSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_841487762966_000 | computation | Reference Data From Materials Project: {formula:LiVCuO4,spaceGroup:Cmcm,id:mp-764692} |
| RD_841489591886_000 | computation | Reference Data From Materials Project: {formula:TmClO,spaceGroup:R-3m,id:mp-772295} |
| RD_841513016564_000 | computation | Reference Data From Materials Project: {formula:SiH21C6N2OF5,spaceGroup:P2_1/c,id:mp-849790} |
| RD_841513571264_000 | computation | Reference Data From Materials Project: {formula:Er3PbC,spaceGroup:Pm-3m,id:mp-20430} |
| RD_841525889020_000 | computation | Reference Data From Materials Project: {formula:Na3CuPCO7,spaceGroup:P2_1/m,id:mp-767526} |
| RD_841536414417_000 | computation | Reference Data From Materials Project: {formula:RbV(CuS2)2,spaceGroup:Cc2m,id:mp-15998} |
| RD_841559428650_000 | computation | Reference Data From Materials Project: {formula:Dy2ZnIn,spaceGroup:Fm-3m,id:mp-865157} |
| RD_841562209747_000 | computation | Reference Data From Materials Project: {formula:Li4Fe7(PO4)6,spaceGroup:Cm,id:mp-762524} |
| RD_841573351896_000 | computation | Reference Data From Materials Project: {formula:MnSbO4,spaceGroup:I-4m2,id:mp-774143} |
| RD_841583815730_000 | computation | Reference Data From Materials Project: {formula:MnCo(PO4)2,spaceGroup:P2_1/m,id:mp-775270} |
| RD_841583940125_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_748079947543_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_748079947543_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_841592835091_000 | computation | Reference Data From Materials Project: {formula:P2Pt,spaceGroup:Pa3,id:mp-730} |
| RD_841602803787_000 | computation | Reference Data From Materials Project: {formula:SbP2O7,spaceGroup:P-1,id:mp-26746} |
| RD_841627703397_000 | computation | Reference Data From Materials Project: {formula:TiZnNi2,spaceGroup:Fm-3m,id:mp-865093} |
| RD_841628896837_000 | computation | Reference Data From Materials Project: {formula:Li9Mn7Cr12O48,spaceGroup:P1,id:mp-851000} |
| RD_841641804489_000 | computation | Reference Data From Materials Project: {formula:V3Co,spaceGroup:Pm-3n,id:mp-1585} |
| RD_841666505105_000 | computation | Reference Data From Materials Project: {formula:Li7Mn8(BO3)8,spaceGroup:P1,id:mp-850775} |
| RD_841688411992_000 | computation | Reference Data From Materials Project: {formula:AsXeF7,spaceGroup:P2_1/c,id:mp-27750} |
| RD_841698057930_000 | computation | Reference Data From Materials Project: {formula:Li4V3Cr3O12,spaceGroup:P-1,id:mp-850080} |
| RD_841701001616_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764515} |
| RD_841705164949_000 | computation | Reference Data From Materials Project: {formula:SeOF2,spaceGroup:Pb2_1a,id:mp-27367} |
| RD_841715127358_000 | computation | Reference Data From Materials Project: {formula:Tb2RuIr,spaceGroup:Fm-3m,id:mp-867291} |
| RD_841719001025_000 | computation | Reference Data From Materials Project: {formula:TmCuPb,spaceGroup:P6_3mc,id:mp-20663} |
| RD_841751189774_000 | computation | Reference Data From Materials Project: {formula:CdS,spaceGroup:Fm-3m,id:mp-370} |
| RD_841772044524_000 | computation | Reference Data From Materials Project: {formula:Li5Cu5(NiO6)2,spaceGroup:C2,id:mp-773217} |
| RD_841784753721_000 | computation | Reference Data From Materials Project: {formula:Sm2(Zn2Ge)3,spaceGroup:P-62m,id:mp-11668} |
| RD_841788857305_000 | computation | Reference Data From Materials Project: {formula:Rb2MgH4,spaceGroup:Pnam,id:mp-771160} |
| RD_841796576230_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:P1,id:mp-850429} |
| RD_841802241608_000 | computation | Reference Data From Materials Project: {formula:LiMnF6,spaceGroup:R-3,id:mp-764314} |
| RD_841815595484_000 | computation | Reference Data From Materials Project: {formula:Li4Y3MnO8,spaceGroup:C222,id:mp-771863} |
| RD_841824368759_000 | computation | Reference Data From Materials Project: {formula:Li3Cr3NiO8,spaceGroup:R-3m,id:mp-770877} |
| RD_841841123690_000 | computation | Reference Data From Materials Project: {formula:SrNiGe2,spaceGroup:Cmcm,id:mp-13513} |
| RD_841844360910_000 | computation | Reference Data From Materials Project: {formula:GeP,spaceGroup:F-43m,id:mp-8373} |
| RD_841850560618_000 | computation | Reference Data From Materials Project: {formula:La3Sn13Rh4,spaceGroup:Pm-3n,id:mp-30513} |
| RD_841870172084_000 | computation | Reference Data From Materials Project: {formula:Nd16Zr16O49,spaceGroup:P1,id:mp-675021} |
| RD_841892019899_000 | computation | Reference Data From Materials Project: {formula:V2P3O11,spaceGroup:C2/c,id:mp-32487} |
| RD_841896009723_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_841940341741_000 | computation | Reference Data From Materials Project: {formula:NaLaAu2,spaceGroup:Fm-3m,id:mp-865098} |
| RD_841947062797_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_628611167253_000 and ClusterEnergyAndForces_5atom_Si__TE_628611167253_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_841954333820_000 | computation | Reference Data From Materials Project: {formula:VI3,spaceGroup:P6_3/mmc,id:mp-865493} |
| RD_841968872062_000 | computation | Si in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_841977854470_000 | computation | Reference Data From Materials Project: {formula:Y4TiSi2(O3F2)3,spaceGroup:Cmcm,id:mp-554376} |
| RD_841984804576_000 | computation | Reference Data From Materials Project: {formula:Dy3TaO7,spaceGroup:C222_1,id:mp-755652} |
| RD_841992120893_000 | computation | Zn in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_841993503226_000 | computation | Reference Data From Materials Project: {formula:VO2F,spaceGroup:Cm,id:mp-764292} |
| RD_841995218952_000 | computation | Reference Data From Materials Project: {formula:NiS,spaceGroup:P6_3/mmc,id:mp-594} |
| RD_842014872999_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Im-3m,id:mp-600005} |
| RD_842033135730_000 | computation | Reference Data From Materials Project: {formula:V3HPb5O13,spaceGroup:P6_3,id:mp-744832} |
| RD_842037628220_000 | computation | Reference Data From Materials Project: {formula:NaLiCO3,spaceGroup:P-6,id:mp-557375} |
| RD_842040846243_000 | computation | Reference Data From Materials Project: {formula:YFe5,spaceGroup:P6/mmm,id:mp-11385} |
| RD_842091034020_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cccm,id:mp-600068} |
| RD_842095814623_000 | computation | Reference Data From Materials Project: {formula:LaSe,spaceGroup:Fm-3m,id:mp-1161} |
| RD_842100872186_000 | computation | Reference Data From Materials Project: {formula:K6Pb2O5,spaceGroup:P-1,id:mp-505187} |
| RD_842109165168_000 | computation | Reference Data From Materials Project: {formula:Sr3Ga3N5,spaceGroup:P-1,id:mp-570971} |
| RD_842123872380_000 | computation | Reference Data From Materials Project: {formula:Li2Ti4O9,spaceGroup:P-3c1,id:mp-772151} |
| RD_842128366321_000 | computation | Reference Data From Materials Project: {formula:Li2Ag3F6,spaceGroup:C2/m,id:mp-757872} |
| RD_842134690709_000 | computation | Reference Data From Materials Project: {formula:K2MoC2O9,spaceGroup:P2_1/c,id:mp-565448} |
| RD_842135060810_000 | computation | Reference Data From Materials Project: {formula:Mg(GaO2)2,spaceGroup:R3m,id:mp-753846} |
| RD_842154644014_000 | computation | Zr 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_842163242788_000 | computation | Reference Data From Materials Project: {formula:Na3CrPCO7,spaceGroup:P2_1,id:mp-771590} |
| RD_842185931582_000 | computation | Reference Data From Materials Project: {formula:NaUO3,spaceGroup:Pbnm,id:mp-5788} |
| RD_842191320293_000 | computation | Reference Data From Materials Project: {formula:LiMnP(H6O5)2,spaceGroup:Pmn2_1,id:mp-850407} |
| RD_842192700022_000 | computation | Reference Data From Materials Project: {formula:RbF2,spaceGroup:P4_2/mnm,id:mp-867785} |
| RD_842194261243_000 | computation | Reference Data From Materials Project: {formula:Ti6Si2B,spaceGroup:P-62m,id:mp-11750} |
| RD_842203358816_000 | computation | Reference Data From Materials Project: {formula:MgTl,spaceGroup:Pm-3m,id:mp-11498} |
| RD_842203475072_000 | computation | Reference Data From Materials Project: {formula:NaFeF3,spaceGroup:Pnma,id:mp-556941} |
| RD_842203728718_000 | computation | Reference Data From Materials Project: {formula:Rb2Ca2(SO4)3,spaceGroup:P2_13,id:mp-558752} |
| RD_842212592232_000 | computation | Reference Data From Materials Project: {formula:TlSbSe2,spaceGroup:P2mm,id:mp-37710} |
| RD_842219605197_000 | computation | Reference Data From Materials Project: {formula:LaF3,spaceGroup:Fm-3m,id:mp-13181} |
| RD_842244580154_000 | computation | Reference Data From Materials Project: {formula:U2(P2O7)3,spaceGroup:Cc,id:mp-622122} |
| RD_842253230137_000 | computation | Reference Data From Materials Project: {formula:Zr2Np,spaceGroup:P6/mmm,id:mp-12707} |
| RD_842256289188_000 | computation | Reference Data From Materials Project: {formula:HfFeCl6,spaceGroup:P-31c,id:mp-28220} |
| RD_842274765397_000 | computation | Reference Data From Materials Project: {formula:TbBi2IO4,spaceGroup:P4/mmm,id:mp-552857} |
| RD_842275526065_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(CoO3)2,spaceGroup:C2/m,id:mp-761633} |
| RD_842295626958_000 | computation | Reference Data From Materials Project: {formula:Mg3Au,spaceGroup:P6_3cm,id:mp-17783} |
| RD_842305244118_000 | computation | Reference Data From Materials Project: {formula:Na5TiP2O9F,spaceGroup:Pcab,id:mp-559314} |
| RD_842321471725_000 | computation | Reference Data From Materials Project: {formula:KCuPH2O5,spaceGroup:P2_1/c,id:mp-706287} |
| RD_842322585589_000 | computation | CuZr in AFLOW crystal prototype AB2_tI6_139_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_842345139752_000 | computation | Reference Data From Materials Project: {formula:Li5Fe4(P2O7)4,spaceGroup:P1,id:mp-849492} |
| RD_842348150829_000 | computation | Reference Data From Materials Project: {formula:Li3Ni4SnO8,spaceGroup:C2/m,id:mp-771107} |
| RD_842352240682_000 | computation | Reference Data From Materials Project: {formula:Li3Bi(BO3)2,spaceGroup:P-1,id:mp-768738} |
| RD_842387470564_000 | computation | Reference Data From Materials Project: {formula:TiV4CoO12,spaceGroup:C2,id:mp-771535} |
| RD_842388175801_000 | computation | Reference Data From Materials Project: {formula:DyMgHg2,spaceGroup:Fm-3m,id:mp-867826} |
| RD_842393502751_000 | computation | Reference Data From Materials Project: {formula:Rb5LiSi2NiO8,spaceGroup:C2/c,id:mp-652260} |
| RD_842402467735_000 | computation | Reference Data From Materials Project: {formula:Li2V3FeO8,spaceGroup:Cmc2_1,id:mp-775524} |
| RD_842409329286_000 | computation | Reference Data From Materials Project: {formula:ReTeS,spaceGroup:F-43m,id:mp-5222} |
| RD_842415867970_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (O3V2 binary oxide (R. Friedrich), ICSD #94768). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_842426442850_000 | computation | Reference Data From Materials Project: {formula:YSb,spaceGroup:Fm-3m,id:mp-215} |
| RD_842433810965_000 | computation | Reference Data From Materials Project: {formula:ZnCoO2,spaceGroup:R-3m,id:mp-779972} |
| RD_842445747860_000 | computation | Reference Data From Materials Project: {formula:Yb(CdSb)2,spaceGroup:P-3m1,id:mp-9257} |
| RD_842448405912_000 | computation | Reference Data From Materials Project: {formula:ErFeO3,spaceGroup:Pbnm,id:mp-24956} |
| RD_842457710373_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_842462498154_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_377912588127_000 and ClusterEnergyAndForces_6atom_Si__TE_377912588127_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_842484957601_000 | computation | Reference Data From Materials Project: {formula:Sm4Se3O4,spaceGroup:Cm2m,id:mp-550117} |
| RD_842485690662_000 | computation | Reference Data From Materials Project: {formula:CoRe3,spaceGroup:P6_3/mmc,id:mp-865960} |
| RD_842488546641_000 | computation | Reference Data From Materials Project: {formula:ZnCuMo,spaceGroup:F-43m,id:mp-631379} |
| RD_842501649253_000 | computation | Reference Data From Materials Project: {formula:Ti5Fe11O24,spaceGroup:P1,id:mp-698608} |
| RD_842504745547_000 | computation | Reference Data From Materials Project: {formula:Ca2FeP2(H2O3)4,spaceGroup:P-1,id:mp-780935} |
| RD_842507294112_000 | computation | Reference Data From Materials Project: {formula:Ba5Co5O14,spaceGroup:P-3m1,id:mp-24896} |
| RD_842523938334_000 | computation | Reference Data From Materials Project: {formula:K2Sn(AuS2)2,spaceGroup:P-1,id:mp-557121} |
| RD_842530800934_000 | computation | Reference Data From Materials Project: {formula:Mn3Cr3(TeO8)2,spaceGroup:Cm,id:mp-772458} |
| RD_842543683101_000 | computation | Reference Data From Materials Project: {formula:CaTeO3,spaceGroup:P-1,id:mp-2981} |
| RD_842550088136_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:P-1,id:mp-694636} |
| RD_842558131012_000 | computation | Reference Data From Materials Project: {formula:LiDy2Al,spaceGroup:Fm-3m,id:mp-861913} |
| RD_842563472252_000 | computation | Reference Data From Materials Project: {formula:Na6Mn2B4PO16,spaceGroup:Fd3,id:mp-853193} |
| RD_842564951113_000 | computation | Reference Data From Materials Project: {formula:BaEr2ZnO5,spaceGroup:Pmcn,id:mp-6495} |
| RD_842568315753_000 | computation | Reference Data From Materials Project: {formula:Y2SiO5,spaceGroup:P2_1/c,id:mp-554420} |
| RD_842570728678_000 | computation | Reference Data From Materials Project: {formula:LiCaCoF6,spaceGroup:P-31c,id:mp-555529} |
| RD_842571893290_000 | computation | Reference Data From Materials Project: {formula:K2Rh2O5,spaceGroup:P4/mmm,id:mp-867920} |
| RD_842572578947_000 | computation | AgPt 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_842580360546_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Fe, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-150) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_842586531196_000 | computation | Reference Data From Materials Project: {formula:NiGePd,spaceGroup:P4/nmm,id:mp-3274} |
| RD_842593799180_000 | computation | Reference Data From Materials Project: {formula:Ga5Fe6,spaceGroup:C2/m,id:mp-570920} |
| RD_842606356262_000 | computation | Reference Data From Materials Project: {formula:Cu4P2O9,spaceGroup:P-1,id:mp-5169} |
| RD_842609427909_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_842624105557_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-771421} |
| RD_842637312899_000 | computation | Reference Data From Materials Project: {formula:Yb(GaS2)2,spaceGroup:Fddd,id:mp-561799} |
| RD_842643291962_000 | computation | Reference Data From Materials Project: {formula:Na3CaPCO7,spaceGroup:P2_1,id:mp-771324} |
| RD_842648942749_000 | computation | Reference Data From Materials Project: {formula:B3H7N,spaceGroup:P2_1/c,id:mp-696812} |
| RD_842655977537_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P-1,id:mp-770061} |
| RD_842687442017_000 | computation | Reference Data From Materials Project: {formula:P3Ir,spaceGroup:Im3,id:mp-13853} |
| RD_842711797055_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_842715431739_000 | computation | Reference Data From Materials Project: {formula:MgSiH12(OF)6,spaceGroup:P2_1/c,id:mp-759312} |
| RD_842722580318_000 | computation | Reference Data From Materials Project: {formula:MnNi2Sn,spaceGroup:Fm-3m,id:mp-20440} |
| RD_842722657847_000 | computation | Reference Data From Materials Project: {formula:CrP4O11,spaceGroup:P-1,id:mp-773389} |
| RD_842744668278_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-765503} |
| RD_842746927907_000 | computation | Reference Data From Materials Project: {formula:Hf3Rh5,spaceGroup:Pmcb,id:mp-17045} |
| RD_842757064903_000 | computation | Reference Data From Materials Project: {formula:PrSnPd,spaceGroup:P-62m,id:mp-21054} |
| RD_842767641425_000 | computation | Reference Data From Materials Project: {formula:SrLaMnRuO6,spaceGroup:Pc,id:mp-744086} |
| RD_842781966791_000 | computation | Reference Data From Materials Project: {formula:CsMnI3,spaceGroup:P6_3/mmc,id:mp-540609} |
| RD_842820677293_000 | computation | Reference Data From Materials Project: {formula:Sn5(BIr3)2,spaceGroup:P-62m,id:mp-28998} |
| RD_842839583507_000 | computation | Reference Data From Materials Project: {formula:Ba8P5Br,spaceGroup:I-4,id:mp-34034} |
| RD_842848466608_000 | computation | Reference Data From Materials Project: {formula:Er2OsPd,spaceGroup:Fm-3m,id:mp-867213} |
| RD_842860991868_000 | computation | Reference Data From Materials Project: {formula:Cs6K3AlSb4,spaceGroup:P6_3/mmc,id:mp-17120} |
| RD_842864309151_000 | computation | OSi in AFLOW crystal prototype A2B_oF96_70_c2ef_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_842878239662_000 | computation | Reference Data From Materials Project: {formula:GdFe2,spaceGroup:Fd-3m,id:mp-20089} |
| RD_842889734501_000 | computation | Reference Data From Materials Project: {formula:Hf2CS,spaceGroup:P6_3/mmc,id:mp-13137} |
| RD_842895965244_000 | computation | Reference Data From Materials Project: {formula:SrNiP2O7,spaceGroup:P2_1/c,id:mp-25105} |
| RD_842896756867_000 | computation | Reference Data From Materials Project: {formula:Ba3SnP3,spaceGroup:P2_1/c,id:mp-540923} |
| RD_842905290798_000 | computation | Reference Data From Materials Project: {formula:Te2Rh,spaceGroup:P-3m1,id:mp-228} |
| RD_842912328761_000 | computation | Reference Data From Materials Project: {formula:Li5FeO4,spaceGroup:P2_1/c,id:mp-771402} |
| RD_842919220096_000 | computation | Reference Data From Materials Project: {formula:ZrIr2,spaceGroup:Fd-3m,id:mp-715} |
| RD_842920251103_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P-3m1,id:mp-567336} |
| RD_842920590063_000 | computation | Reference Data From Materials Project: {formula:Mn3Sn(PO4)4,spaceGroup:Pm,id:mp-775053} |
| RD_842933324592_000 | computation | Reference Data From Materials Project: {formula:YGaO3,spaceGroup:P6_3cm,id:mp-17853} |
| RD_842936642196_000 | computation | Reference Data From Materials Project: {formula:FeO,spaceGroup:P-62c,id:mp-849689} |
| RD_842988205864_000 | computation | Reference Data From Materials Project: {formula:Li5Mn8(BO3)8,spaceGroup:P1,id:mp-780112} |
| RD_843001600216_000 | computation | Reference Data From Materials Project: {formula:CdBiS2Br,spaceGroup:C2/m,id:mp-561079} |
| RD_843002759801_000 | computation | Reference Data From Materials Project: {formula:NaVPCO7,spaceGroup:P2_1/m,id:mp-769564} |
| RD_843004012205_000 | computation | Reference Data From Materials Project: {formula:Na4VO4,spaceGroup:P-1,id:mp-849942} |
| RD_843031911320_000 | computation | Reference Data From Materials Project: {formula:FePd3,spaceGroup:Pm-3m,id:mp-21845} |
| RD_843045415681_000 | computation | Reference Data From Materials Project: {formula:Ca2AuN,spaceGroup:Ccmm,id:mp-29175} |
| RD_843061857526_000 | computation | Reference Data From Materials Project: {formula:Al3(PO4)4,spaceGroup:P-3c1,id:mp-608080} |
| RD_843064129887_000 | computation | Reference Data From Materials Project: {formula:FeCu(PO4)2,spaceGroup:R3,id:mp-771351} |
| RD_843070403625_000 | computation | Reference Data From Materials Project: {formula:LaIn5Ir,spaceGroup:P4/mmm,id:mp-20911} |
| RD_843071125739_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pa3,id:mp-558374} |
| RD_843071339178_000 | computation | Reference Data From Materials Project: {formula:GeS2,spaceGroup:I-42d,id:mp-7582} |
| RD_843075530358_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Cu3(TeO8)2,spaceGroup:Cm,id:mp-770549} |
| RD_843084087045_000 | computation | Reference Data From Materials Project: {formula:Na2H2Pd,spaceGroup:I4/mmm,id:mp-23954} |
| RD_843086898905_000 | computation | Reference Data From Materials Project: {formula:Al2Au,spaceGroup:Fm-3m,id:mp-2647} |
| RD_843089549980_000 | computation | Reference Data From Materials Project: {formula:Na2BeO2,spaceGroup:P2_1/c,id:mp-28588} |
| RD_843090961885_000 | computation | Reference Data From Materials Project: {formula:Na17Al5O16,spaceGroup:Cm,id:mp-559916} |
| RD_843100393171_000 | computation | Reference Data From Materials Project: {formula:TiNbTl(O2F)2,spaceGroup:Cc,id:mp-677378} |
| RD_843131801678_000 | computation | Reference Data From Materials Project: {formula:KPH3NO3,spaceGroup:P2_1/c,id:mp-696528} |
| RD_843140017325_000 | computation | Reference Data From Materials Project: {formula:CsK4GaO4,spaceGroup:Pcab,id:mp-14429} |
| RD_843144446683_000 | computation | Reference Data From Materials Project: {formula:Ho2Mo4O15,spaceGroup:P2_1/c,id:mp-505299} |
| RD_843158513519_000 | computation | SZn in AFLOW crystal prototype AB_hP12_186_a2b_a2b (Moissanite-6H SiC). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_843167363444_000 | computation | Reference Data From Materials Project: {formula:SrMgSn,spaceGroup:Pmnb,id:mp-30780} |