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_768287120586_000 | computation | OTa in AFLOW crystal prototype A2B_tP6_136_f_a (metal-oxide; O2W1, ICSD #647647). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_768294535247_000 | computation | Reference Data From Materials Project: {formula:Li2MnVO4,spaceGroup:P2/m,id:mp-771675} |
| RD_768310019452_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:Pm,id:mp-763190} |
| RD_768312330219_000 | computation | Reference Data From Materials Project: {formula:KCeSiS4,spaceGroup:P2_1/m,id:mp-11170} |
| RD_768316764253_000 | computation | Reference Data From Materials Project: {formula:YbCrO4,spaceGroup:I4_1/amd,id:mp-19023} |
| RD_768325156992_000 | computation | Reference Data From Materials Project: {formula:Hg3PO4,spaceGroup:P2_1/c,id:mp-29709} |
| RD_768327931898_000 | computation | Reference Data From Materials Project: {formula:Ba2MgWO6,spaceGroup:Fm-3m,id:mp-18986} |
| RD_768333107959_000 | computation | Reference Data From Materials Project: {formula:MnNiGe,spaceGroup:Pmnb,id:mp-20007} |
| RD_768344873779_000 | computation | BeO 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_768377874529_000 | computation | Reference Data From Materials Project: {formula:Yb(Na5Sn6)2,spaceGroup:I-43m,id:mp-18062} |
| RD_768387318597_000 | computation | CsI 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_768407235219_000 | computation | Reference Data From Materials Project: {formula:Li4V3Sn3(SbO8)2,spaceGroup:P1,id:mp-776849} |
| RD_768417149916_000 | computation | Sn in AFLOW crystal prototype A_tI2_139_a (alpha-Pa). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_768425521195_000 | computation | Reference Data From Materials Project: {formula:Tl2(ReSe2)3,spaceGroup:C2/c,id:mp-616190} |
| RD_768429153081_000 | computation | Reference Data From Materials Project: {formula:Ba2Nd2Ti2Cu2O11,spaceGroup:P4/mmm,id:mp-557043} |
| RD_768429230577_000 | computation | Reference Data From Materials Project: {formula:Ac,spaceGroup:P6_3/mmc,id:mp-862690} |
| RD_768436203234_000 | computation | Reference Data From Materials Project: {formula:MgPb2WO6,spaceGroup:Pcmn,id:mp-25799} |
| RD_768440059091_000 | computation | Reference Data From Materials Project: {formula:CeTe,spaceGroup:Fm-3m,id:mp-1525} |
| RD_768448339889_000 | computation | Reference Data From Materials Project: {formula:LiMn4(BO3)4,spaceGroup:P1,id:mp-780026} |
| RD_768459021579_000 | computation | Reference Data From Materials Project: {formula:GaSb,spaceGroup:F-43m,id:mp-1156} |
| RD_768487553152_000 | computation | Reference Data From Materials Project: {formula:TmSi2,spaceGroup:P6/mmm,id:mp-772} |
| RD_768499821377_000 | computation | Reference Data From Materials Project: {formula:InGaSe3,spaceGroup:P6_1,id:mp-504952} |
| RD_768502313615_000 | computation | Reference Data From Materials Project: {formula:Gd2MnS4,spaceGroup:I-42d,id:mp-674348} |
| RD_768545383822_000 | computation | Reference Data From Materials Project: {formula:CF2,spaceGroup:P-1,id:mp-559432} |
| RD_768565289732_000 | computation | Reference Data From Materials Project: {formula:NdC2,spaceGroup:I4/mmm,id:mp-2297} |
| RD_768574457548_000 | computation | Reference Data From Materials Project: {formula:Nd3S4,spaceGroup:I-43d,id:mp-2656} |
| RD_768575359765_000 | computation | Reference Data From Materials Project: {formula:YBi2ClO4,spaceGroup:P4/mmm,id:mp-552604} |
| RD_768577040751_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:I4_1/a,id:mp-763213} |
| RD_768589079794_000 | computation | Reference Data From Materials Project: {formula:Ba6SrI14,spaceGroup:Cmce,id:mp-768732} |
| RD_768591010889_000 | computation | Reference Data From Materials Project: {formula:KAl(SO4)2,spaceGroup:P-3m1,id:mp-7645} |
| RD_768614397973_000 | computation | Reference Data From Materials Project: {formula:HfSi2Br,spaceGroup:Fm-3m,id:mp-631455} |
| RD_768643987556_000 | computation | Reference Data From Materials Project: {formula:SmH8(NO5)3,spaceGroup:P-1,id:mp-740754} |
| RD_768654252142_000 | computation | Reference Data From Materials Project: {formula:Gd2Fe2I,spaceGroup:P6_3/mmc,id:mp-567844} |
| RD_768654520071_000 | computation | Reference Data From Materials Project: {formula:KNa3Al4(SiO4)4,spaceGroup:P6_3,id:mp-559901} |
| RD_768668389138_000 | computation | Reference Data From Materials Project: {formula:KSbSe2,spaceGroup:P2/c,id:mp-9576} |
| RD_768686584945_000 | computation | Reference Data From Materials Project: {formula:Mo15S19,spaceGroup:P6_3/m,id:mp-31257} |
| RD_768697637551_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_768700134073_000 | computation | Reference Data From Materials Project: {formula:Hf5CuPb3,spaceGroup:P6_3/mcm,id:mp-607409} |
| RD_768710771686_000 | computation | Reference Data From Materials Project: {formula:Ca(LaTe2)2,spaceGroup:I-42d,id:mp-36031} |
| RD_768711861115_000 | computation | Reference Data From Materials Project: {formula:PrMn4(CuO4)3,spaceGroup:Im3,id:mp-640853} |
| RD_768715457164_000 | computation | Reference Data From Materials Project: {formula:TeMo3Se7I6,spaceGroup:P2_1/c,id:mp-645655} |
| RD_768718240929_000 | computation | Reference Data From Materials Project: {formula:DyMgHg2,spaceGroup:Fm-3m,id:mp-867826} |
| RD_768726098304_000 | computation | Reference Data From Materials Project: {formula:Li9Mn4(BO3)8,spaceGroup:P1,id:mp-763210} |
| RD_768726131956_000 | computation | Reference Data From Materials Project: {formula:GePt2,spaceGroup:P-62m,id:mp-20061} |
| RD_768729354701_000 | computation | CSi 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_768764762477_000 | computation | Reference Data From Materials Project: {formula:Al2CrCl8,spaceGroup:Pc2_1b,id:mp-607399} |
| RD_768765447158_000 | computation | Reference Data From Materials Project: {formula:La2P4O13,spaceGroup:C2/c,id:mp-771338} |
| RD_768776130085_000 | computation | Reference Data From Materials Project: {formula:Li3Sb3(PO4)4,spaceGroup:P-1,id:mp-759550} |
| RD_768823674447_000 | computation | Reference Data From Materials Project: {formula:PrBPt4,spaceGroup:P6/mmm,id:mp-13483} |
| RD_768834410618_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_768859439504_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3CoO8,spaceGroup:P-1,id:mp-771058} |
| RD_768862985615_000 | computation | Reference Data From Materials Project: {formula:Pr(CdP)3,spaceGroup:P6_3/mmc,id:mp-10334} |
| RD_768870045143_000 | computation | Reference Data From Materials Project: {formula:Ta2MoOs,spaceGroup:Fm-3m,id:mp-864770} |
| RD_768884697256_000 | computation | Reference Data From Materials Project: {formula:Lu2S3,spaceGroup:R-3c,id:mp-2826} |
| RD_768897616806_000 | computation | Reference Data From Materials Project: {formula:MgSeO4,spaceGroup:Ccmm,id:mp-12630} |
| RD_768910636496_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-772471} |
| RD_768920730903_000 | computation | Reference Data From Materials Project: {formula:V3OF11,spaceGroup:P1,id:mp-778699} |
| RD_768939105170_000 | computation | Reference Data From Materials Project: {formula:Ba6Ti7Nb9O42,spaceGroup:Cm,id:mp-773061} |
| RD_768942003409_000 | computation | Reference Data From Materials Project: {formula:Nb10Ge7,spaceGroup:P-3m1,id:mp-29735} |
| RD_768958969949_000 | computation | Reference Data From Materials Project: {formula:VPt3,spaceGroup:Pm-3m,id:mp-372} |
| RD_768971421580_000 | computation | Reference Data From Materials Project: {formula:CoSnO3,spaceGroup:Pbnm,id:mp-765815} |
| RD_768972667809_000 | computation | Reference Data From Materials Project: {formula:Mn3Rh,spaceGroup:Pm-3m,id:mp-2577} |
| RD_768979073516_000 | computation | Reference Data From Materials Project: {formula:Li6MnV3(PO4)6,spaceGroup:P1,id:mp-764756} |
| RD_768981328062_000 | computation | Reference Data From Materials Project: {formula:Ba3Zr2S7,spaceGroup:I4/mmm,id:mp-9179} |
| RD_768985779799_000 | computation | Reference Data From Materials Project: {formula:Ba2H6Os,spaceGroup:Fm-3m,id:mp-697044} |
| RD_769006250143_000 | computation | Reference Data From Materials Project: {formula:MgPPt5,spaceGroup:P4/mmm,id:mp-15780} |
| RD_769029329277_000 | computation | Reference Data From Materials Project: {formula:Sb5IO7,spaceGroup:P-62c,id:mp-28485} |
| RD_769059292909_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_769064404907_000 | computation | Reference Data From Materials Project: {formula:LiMnAs,spaceGroup:P4/nmm,id:mp-21284} |
| RD_769068034296_000 | computation | Reference Data From Materials Project: {formula:CaAlSiH,spaceGroup:P3m1,id:mp-568177} |
| RD_769073251566_000 | computation | Reference Data From Materials Project: {formula:YbO,spaceGroup:Fm-3m,id:mp-1216} |
| RD_769093309527_000 | computation | Reference Data From Materials Project: {formula:V3NiS6,spaceGroup:R-3,id:mp-676058} |
| RD_769096363474_000 | computation | Reference Data From Materials Project: {formula:NiH12SO9,spaceGroup:R3,id:mp-767357} |
| RD_769102431326_000 | computation | Reference Data From Materials Project: {formula:Ba4Pr(RuO4)3,spaceGroup:C2/m,id:mp-642358} |
| RD_769103650916_000 | computation | Reference Data From Materials Project: {formula:Li2FeSiCO7,spaceGroup:P2_1/m,id:mp-772473} |
| RD_769116198696_000 | computation | Reference Data From Materials Project: {formula:Rb2NiH12(SO7)2,spaceGroup:P2_1/c,id:mp-25782} |
| RD_769128072141_000 | computation | Reference Data From Materials Project: {formula:YOs2,spaceGroup:P6_3/mmc,id:mp-570670} |
| RD_769171777003_000 | computation | HW in AFLOW crystal prototype A2B_oP12_62_2c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_769183944281_000 | computation | CF in AFLOW crystal prototype AB4_mC20_15_e_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_769232840208_000 | computation | Reference Data From Materials Project: {formula:LiMn2O3F,spaceGroup:P2_1,id:mp-767115} |
| RD_769235091814_000 | computation | Reference Data From Materials Project: {formula:RbPt2Se3,spaceGroup:R-3m,id:mp-14797} |
| RD_769253397722_000 | computation | Reference Data From Materials Project: {formula:LiAcTl2,spaceGroup:Fm-3m,id:mp-862549} |
| RD_769254935062_000 | computation | Reference Data From Materials Project: {formula:BaNd2ZnO5,spaceGroup:I4/mcm,id:mp-6468} |
| RD_769265991106_000 | computation | Reference Data From Materials Project: {formula:PaSnPd2,spaceGroup:Fm-3m,id:mp-862822} |
| RD_769271948902_000 | computation | Reference Data From Materials Project: {formula:CeZr11O24,spaceGroup:P1,id:mp-752706} |
| RD_769280882212_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_769309671539_000 | computation | Reference Data From Materials Project: {formula:U2Co2Sn,spaceGroup:P4/mbm,id:mp-22360} |
| RD_769313048579_000 | computation | Reference Data From Materials Project: {formula:Li6V3Ni(PO4)6,spaceGroup:P1,id:mp-771653} |
| RD_769332106627_000 | computation | Reference Data From Materials Project: {formula:Li3Ti(NiO3)2,spaceGroup:C2/m,id:mp-774353} |
| RD_769353424879_000 | computation | Reference Data From Materials Project: {formula:MgTi14O25,spaceGroup:C2/c,id:mp-774738} |
| RD_769356349716_000 | computation | AlLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_769356926427_000 | computation | Reference Data From Materials Project: {formula:La6UO12,spaceGroup:R-3,id:mp-19992} |
| RD_769372263841_000 | computation | Reference Data From Materials Project: {formula:Cu2S,spaceGroup:P2_1/c,id:mp-581212} |
| RD_769387918958_000 | computation | Reference Data From Materials Project: {formula:EuCaO2,spaceGroup:R-3m,id:mp-755389} |
| RD_769439579666_000 | computation | Reference Data From Materials Project: {formula:AlTlO2,spaceGroup:Fd-3m,id:mp-14105} |
| RD_769475180709_000 | computation | Reference Data From Materials Project: {formula:Ni3(BO3)2,spaceGroup:Pnnm,id:mp-18806} |
| RD_769511397106_000 | computation | Reference Data From Materials Project: {formula:Li2Fe5B3O13,spaceGroup:P2_1/m,id:mp-772565} |
| RD_769522323052_000 | computation | Reference Data From Materials Project: {formula:MnAlRh2,spaceGroup:Fm-3m,id:mp-10894} |
| RD_769526347754_000 | computation | Reference Data From Materials Project: {formula:Na2ZnSiO4,spaceGroup:Pc,id:mp-6391} |
| RD_769533538846_000 | computation | Reference Data From Materials Project: {formula:P2HNF4,spaceGroup:P2_1/c,id:mp-758989} |
| RD_769555180884_000 | computation | Reference Data From Materials Project: {formula:V2Co(PO5)2,spaceGroup:P2_1/c,id:mp-18729} |
| RD_769570170082_000 | computation | Reference Data From Materials Project: {formula:Na13Ti24O54,spaceGroup:P1,id:mp-757603} |
| RD_769573575096_000 | computation | Reference Data From Materials Project: {formula:RbP2WO8,spaceGroup:P2_1/c,id:mp-560225} |
| RD_769581824793_000 | computation | Reference Data From Materials Project: {formula:Ba2CaIrO6,spaceGroup:Fm-3m,id:mp-20841} |
| RD_769582523303_000 | computation | Reference Data From Materials Project: {formula:TaCo2,spaceGroup:P6_3/mmc,id:mp-570463} |
| RD_769598597305_000 | computation | Reference Data From Materials Project: {formula:Dy2(Ga3Ru)3,spaceGroup:Cmcm,id:mp-22627} |
| RD_769598632012_000 | computation | Reference Data From Materials Project: {formula:CsSmHgSe3,spaceGroup:Cmcm,id:mp-7212} |
| RD_769602091838_000 | computation | Reference Data From Materials Project: {formula:U2AlCo3,spaceGroup:P6_3/mmc,id:mp-30176} |
| RD_769606537407_000 | computation | Reference Data From Materials Project: {formula:Ba2BiSbO6,spaceGroup:Fm-3m,id:mp-545603} |
| RD_769622620383_000 | computation | Reference Data From Materials Project: {formula:Rb5(WO3)18,spaceGroup:P6/mmm,id:mp-761961} |
| RD_769659527446_000 | computation | Reference Data From Materials Project: {formula:Cs2Al2As2O7,spaceGroup:Imm2,id:mp-554206} |
| RD_769679787132_000 | computation | C in AFLOW crystal prototype A_hR60_166_2h4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_769713115683_000 | computation | Reference Data From Materials Project: {formula:KSbO3,spaceGroup:Fd-3m,id:mp-16293} |
| RD_769714092469_000 | computation | Reference Data From Materials Project: {formula:SrHo2CuO5,spaceGroup:Pmcn,id:mp-17734} |
| RD_769741054225_000 | computation | Reference Data From Materials Project: {formula:TaCo2,spaceGroup:Fd-3m,id:mp-1799} |
| RD_769748819873_000 | computation | Reference Data From Materials Project: {formula:Li2Si4NiO10,spaceGroup:P2_12_12_1,id:mp-767877} |
| RD_769757271285_000 | computation | Reference Data From Materials Project: {formula:LuInPt,spaceGroup:P-62m,id:mp-569848} |
| RD_769760558877_000 | computation | Reference Data From Materials Project: {formula:Rb2TeCl6,spaceGroup:Fm-3m,id:mp-22975} |
| RD_769777502047_000 | computation | Reference Data From Materials Project: {formula:CsUCuS3,spaceGroup:Cmcm,id:mp-13348} |
| RD_769777598724_000 | computation | Reference Data From Materials Project: {formula:Na3Cd2IrO6,spaceGroup:C2/m,id:mp-9741} |
| RD_769790851117_000 | computation | Reference Data From Materials Project: {formula:Ba3Fe2Br2O5,spaceGroup:I2_13,id:mp-565905} |
| RD_769791394265_000 | computation | Reference Data From Materials Project: {formula:Y3Al,spaceGroup:Pm-3m,id:mp-30338} |
| RD_769814151932_000 | computation | Pd in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_769820647614_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764513} |
| RD_769838728263_000 | computation | BN in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_769839094034_000 | computation | Reference Data From Materials Project: {formula:RbPbI3,spaceGroup:Pmnb,id:mp-23517} |
| RD_769840124582_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_769842354234_000 | computation | Reference Data From Materials Project: {formula:Cr2S3,spaceGroup:P-31c,id:mp-13685} |
| RD_769919943875_000 | computation | Reference Data From Materials Project: {formula:LiNbPO5,spaceGroup:Pnma,id:mp-774859} |
| RD_769940134375_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Tb, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-7163) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_769959224770_000 | computation | Reference Data From Materials Project: {formula:La3GaBr3,spaceGroup:Pm-3m,id:mp-30207} |
| RD_770001064878_000 | computation | Reference Data From Materials Project: {formula:BaPt2S3,spaceGroup:P4_12_12,id:mp-558588} |
| RD_770011439970_000 | computation | Reference Data From Materials Project: {formula:ScAu,spaceGroup:Pm-3m,id:mp-11256} |
| RD_770016884657_000 | computation | V in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_770018994623_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-779863} |
| RD_770021712686_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Y, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-112) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_770062443027_000 | computation | Reference Data From Materials Project: {formula:SmPb3,spaceGroup:Pm-3m,id:mp-867238} |
| RD_770077752287_000 | computation | Reference Data From Materials Project: {formula:CsGdHgSe3,spaceGroup:Cmcm,id:mp-22291} |
| RD_770087632332_000 | computation | Reference Data From Materials Project: {formula:ErAu2,spaceGroup:I4/mmm,id:mp-2466} |
| RD_770123037291_000 | computation | Reference Data From Materials Project: {formula:Li5MgTi12O24,spaceGroup:P3m1,id:mp-767086} |
| RD_770133681848_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:Pnmm,id:mp-3205} |
| RD_770145904215_000 | computation | Reference Data From Materials Project: {formula:TiCo2Sn,spaceGroup:Fm-3m,id:mp-21467} |
| RD_770147123803_000 | computation | Reference Data From Materials Project: {formula:Rb(WO3)2,spaceGroup:Fd-3m,id:mp-761330} |
| RD_770150759706_000 | computation | Reference Data From Materials Project: {formula:Rb14Na3Al17Si31O96,spaceGroup:P1,id:mp-721330} |
| RD_770164541644_000 | computation | OV in AFLOW crystal prototype A5B2_mC28_15_e2f_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_770167515294_000 | computation | Reference Data From Materials Project: {formula:Zn2As2O7,spaceGroup:C2/c,id:mp-781624} |
| RD_770182232034_000 | computation | Reference Data From Materials Project: {formula:Tm2Si2O7,spaceGroup:P-1,id:mp-18318} |
| RD_770182675059_000 | computation | Reference Data From Materials Project: {formula:YRh5,spaceGroup:P6/mmm,id:mp-11565} |
| RD_770193560196_000 | computation | Reference Data From Materials Project: {formula:Yb5Sb3,spaceGroup:P6_3/mcm,id:mp-201} |
| RD_770194730033_000 | computation | Reference Data From Materials Project: {formula:LiMoPO5,spaceGroup:P-1,id:mp-540137} |
| RD_770208280358_000 | computation | Reference Data From Materials Project: {formula:Na14Cu2O9,spaceGroup:P-3,id:mp-778419} |
| RD_770220059781_000 | computation | Bi in AFLOW crystal prototype A_hR2_166_c (alpha-As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_770232795933_000 | computation | Reference Data From Materials Project: {formula:ErMn2,spaceGroup:Fd-3m,id:mp-571090} |
| RD_770235467937_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2NiO6,spaceGroup:C2/m,id:mp-853219} |
| RD_770243104457_000 | computation | Reference Data From Materials Project: {formula:Tl3FeCl5,spaceGroup:I4/mcm,id:mp-27334} |
| RD_770248422093_000 | computation | Reference Data From Materials Project: {formula:Tb8Se15,spaceGroup:P1,id:mp-685031} |
| RD_770263286676_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2F7,spaceGroup:P2_1/c,id:mp-776715} |
| RD_770270930861_000 | computation | Reference Data From Materials Project: {formula:K2In2Sb3,spaceGroup:P2_1/c,id:mp-579637} |
| RD_770273017830_000 | computation | Reference Data From Materials Project: {formula:LaPPd,spaceGroup:P6_3/mmc,id:mp-4336} |
| RD_770277779157_000 | computation | Reference Data From Materials Project: {formula:LiNi2(SO4)3,spaceGroup:R-3c,id:mp-770176} |
| RD_770282401399_000 | computation | Reference Data From Materials Project: {formula:Li4FeCo3O8,spaceGroup:R-3m,id:mp-765603} |
| RD_770284209936_000 | computation | Reference Data From Materials Project: {formula:AgSe,spaceGroup:F-43m,id:mp-379} |
| RD_770292413550_000 | computation | Reference Data From Materials Project: {formula:KF,spaceGroup:Fm-3m,id:mp-463} |
| RD_770322387664_000 | computation | Reference Data From Materials Project: {formula:Rb2LiDyBr6,spaceGroup:Fm-3m,id:mp-567628} |
| RD_770338820093_000 | computation | Reference Data From Materials Project: {formula:NaNdAu2,spaceGroup:Fm-3m,id:mp-865113} |
| RD_770341420862_000 | computation | Reference Data From Materials Project: {formula:Sb3ClO4,spaceGroup:P2/c,id:mp-29591} |
| RD_770342419124_000 | computation | Reference Data From Materials Project: {formula:SnF2,spaceGroup:P4_12_12,id:mp-7457} |
| RD_770359980390_000 | computation | Reference Data From Materials Project: {formula:Na2Mn3Cl8,spaceGroup:R-3m,id:mp-27126} |
| RD_770399254367_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:I4/mmm,id:mp-866819} |
| RD_770414448878_000 | computation | Reference Data From Materials Project: {formula:InH24C6(Br2N)3,spaceGroup:R-3,id:mp-600242} |
| RD_770431903158_000 | computation | Reference Data From Materials Project: {formula:Sn7Ir5,spaceGroup:I4mm,id:mp-20466} |
| RD_770453296764_000 | computation | Reference Data From Materials Project: {formula:RbInBP2HO9,spaceGroup:P-1,id:mp-766175} |
| RD_770502726912_000 | computation | CdS in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_770509850106_000 | computation | Reference Data From Materials Project: {formula:WI3O,spaceGroup:P4_2/mnm,id:mp-32535} |
| RD_770521671543_000 | computation | Reference Data From Materials Project: {formula:LiFePCO7,spaceGroup:P2_1/m,id:mp-779101} |
| RD_770531536271_000 | computation | Reference Data From Materials Project: {formula:K4Ru(NO2)6,spaceGroup:R-3,id:mp-557385} |
| RD_770534695207_000 | computation | Reference Data From Materials Project: {formula:P2H6C4N2Cl2O,spaceGroup:P-1,id:mp-557379} |
| RD_770535108968_000 | computation | Reference Data From Materials Project: {formula:LuPaTc2,spaceGroup:Fm-3m,id:mp-865801} |
| RD_770561298700_000 | computation | Reference Data From Materials Project: {formula:Li2MnCrO4,spaceGroup:P-1,id:mp-770856} |
| RD_770603626809_000 | computation | Reference Data From Materials Project: {formula:TbSiRh,spaceGroup:Cmcm,id:mp-20535} |
| RD_770651102918_000 | computation | Reference Data From Materials Project: {formula:USi2,spaceGroup:P6/mmm,id:mp-980} |
| RD_770681364488_000 | computation | Reference Data From Materials Project: {formula:Mg11Ti25O60,spaceGroup:P1,id:mp-757825} |
| RD_770693110833_000 | computation | Reference Data From Materials Project: {formula:Ni5Te4(ClO6)2,spaceGroup:C2/c,id:mp-565798} |
| RD_770702575942_000 | computation | Reference Data From Materials Project: {formula:Mg2Pd,spaceGroup:Fd-3m,id:mp-18316} |
| RD_770706778749_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)4,spaceGroup:P2_1/c,id:mp-868755} |
| RD_770728592599_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P1,id:mp-849616} |
| RD_770757088777_000 | computation | Reference Data From Materials Project: {formula:LiH2N3O,spaceGroup:P6_3/mcm,id:mp-867656} |
| RD_770761591963_000 | computation | Reference Data From Materials Project: {formula:Ce(PPt2)2,spaceGroup:Pmnb,id:mp-607725} |
| RD_770773904345_000 | computation | Reference Data From Materials Project: {formula:LiAgTe,spaceGroup:F-43m,id:mp-962069} |
| RD_770774612509_000 | computation | Reference Data From Materials Project: {formula:MnSbAu,spaceGroup:F-43m,id:mp-5944} |
| RD_770777935550_000 | computation | Reference Data From Materials Project: {formula:DyTiSi,spaceGroup:P4/nmm,id:mp-20954} |
| RD_770778255332_000 | computation | Reference Data From Materials Project: {formula:SrLa9Mg2Ga6(FeO14)2,spaceGroup:P1,id:mp-705586} |
| RD_770785565094_000 | computation | Reference Data From Materials Project: {formula:Gd3AsO7,spaceGroup:C222_1,id:mp-767398} |
| RD_770792118442_000 | computation | Reference Data From Materials Project: {formula:Rb2PuCl6,spaceGroup:P6_3mc,id:mp-29336} |
| RD_770819613130_000 | computation | Reference Data From Materials Project: {formula:NdNi2,spaceGroup:Fd-3m,id:mp-1343} |
| RD_770831703291_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_770833213532_000 | computation | Reference Data From Materials Project: {formula:Yb2AgIr,spaceGroup:Fm-3m,id:mp-865616} |
| RD_770865357578_000 | computation | Reference Data From Materials Project: {formula:CsErO2,spaceGroup:P6_3/mmc,id:mp-754055} |
| RD_770887156133_000 | computation | Reference Data From Materials Project: {formula:SrSiO3,spaceGroup:P-1,id:mp-18313} |
| RD_770892441265_000 | computation | Reference Data From Materials Project: {formula:ScInPt,spaceGroup:P-62m,id:mp-31297} |
| RD_770905241396_000 | computation | Reference Data From Materials Project: {formula:LiTi2(PO4)3,spaceGroup:P2_1/c,id:mp-759377} |
| RD_770918428310_000 | computation | Reference Data From Materials Project: {formula:Co(NiO2)2,spaceGroup:Fd-3m,id:mp-769882} |
| RD_770933821411_000 | computation | MoS in AFLOW crystal prototype AB2_hR3_160_a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_770969886294_000 | computation | Reference Data From Materials Project: {formula:MnFeCo(PO4)3,spaceGroup:Pm,id:mp-764383} |
| RD_770981523993_000 | computation | Reference Data From Materials Project: {formula:La4B4Cl5,spaceGroup:C2/m,id:mp-569894} |
| RD_770996092485_000 | computation | Reference Data From Materials Project: {formula:HfTl8(MoO4)6,spaceGroup:C2/m,id:mp-645513} |
| RD_771000131407_000 | computation | Reference Data From Materials Project: {formula:Nd12C6I17,spaceGroup:C2/c,id:mp-571309} |
| RD_771012471937_000 | computation | Reference Data From Materials Project: {formula:Sr4La4Mn7CuO24,spaceGroup:P-1,id:mp-698710} |
| RD_771012810129_000 | computation | Reference Data From Materials Project: {formula:Hg2H2C2NCl5,spaceGroup:P2_1/c,id:mp-736665} |
| RD_771020124562_000 | computation | Reference Data From Materials Project: {formula:Ca4Ni3C5,spaceGroup:C2/m,id:mp-28742} |
| RD_771035274493_000 | computation | Reference Data From Materials Project: {formula:SrGa12O19,spaceGroup:P6_3mc,id:mp-863423} |
| RD_771095536931_000 | computation | Reference Data From Materials Project: {formula:NbB2,spaceGroup:P6/mmm,id:mp-450} |
| RD_771115424932_000 | computation | Reference Data From Materials Project: {formula:TmCdPd2,spaceGroup:Fm-3m,id:mp-865982} |
| RD_771132863001_000 | computation | Reference Data From Materials Project: {formula:LiMnH6O7,spaceGroup:P6_3mc,id:mp-25568} |
| RD_771161173729_000 | computation | FeTi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_771169436866_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:Pc,id:mp-778751} |
| RD_771172497828_000 | computation | Reference Data From Materials Project: {formula:V3Se4,spaceGroup:C2/m,id:mp-22700} |
| RD_771182797385_000 | computation | Reference Data From Materials Project: {formula:HoAs,spaceGroup:Fm-3m,id:mp-295} |
| RD_771215125484_000 | computation | Reference Data From Materials Project: {formula:Li7Mn4(P2O7)4,spaceGroup:P1,id:mp-850269} |
| RD_771326033367_000 | computation | Cs 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_771334466704_000 | computation | Reference Data From Materials Project: {formula:Mn4O7F,spaceGroup:C2,id:mp-850767} |
| RD_771336971528_000 | computation | Fe in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_771339669381_000 | computation | Reference Data From Materials Project: {formula:HoGeAu,spaceGroup:F-43m,id:mp-13308} |
| RD_771343512775_000 | computation | Reference Data From Materials Project: {formula:LiNi2P3O10,spaceGroup:C2/c,id:mp-868004} |
| RD_771344919216_000 | computation | Reference Data From Materials Project: {formula:Sr3Sc(BO3)3,spaceGroup:R-3,id:mp-17562} |
| RD_771370593927_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Cmmm,id:mp-763056} |
| RD_771375020624_000 | computation | Reference Data From Materials Project: {formula:K2Ti2(PO4)3,spaceGroup:P2_13,id:mp-6696} |
| RD_771386402563_000 | computation | Reference Data From Materials Project: {formula:Mn3TeO6,spaceGroup:R3,id:mp-770690} |
| RD_771400014593_000 | computation | Reference Data From Materials Project: {formula:LiCaNiF6,spaceGroup:P-31c,id:mp-559584} |
| RD_771415312232_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)4,spaceGroup:Pc,id:mp-767663} |
| RD_771428362059_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_771436241135_000 | computation | Reference Data From Materials Project: {formula:Mg(CoO2)2,spaceGroup:Pnmm,id:mp-770890} |
| RD_771455292704_000 | computation | Reference Data From Materials Project: {formula:Al12Re,spaceGroup:Im3,id:mp-1648} |
| RD_771458904955_000 | computation | Reference Data From Materials Project: {formula:Li4Nb3V2Co3O16,spaceGroup:Cm,id:mp-775754} |
| RD_771468618149_000 | computation | Reference Data From Materials Project: {formula:CaAu5,spaceGroup:F-43m,id:mp-568920} |
| RD_771474764698_000 | computation | Reference Data From Materials Project: {formula:Ba3ErRu2O9,spaceGroup:P6_3/mmc,id:mp-541721} |
| RD_771499677860_000 | computation | Reference Data From Materials Project: {formula:SrPbF6,spaceGroup:P4_2/mmc,id:mp-504677} |
| RD_771506481604_000 | computation | Reference Data From Materials Project: {formula:Ba14Na8CaN6,spaceGroup:P6_3/m,id:mp-777942} |
| RD_771519880402_000 | computation | Reference Data From Materials Project: {formula:Li7(Mo3Se4)4,spaceGroup:P1,id:mp-673706} |
| RD_771526210662_000 | computation | Reference Data From Materials Project: {formula:TbBaO3,spaceGroup:I4/mcm,id:mp-2939} |
| RD_771527259877_000 | computation | Reference Data From Materials Project: {formula:Li6Mn(BO3)3,spaceGroup:P2_1/c,id:mp-772526} |
| RD_771543630832_000 | computation | Reference Data From Materials Project: {formula:Rh2S3,spaceGroup:Pbna,id:mp-17173} |
| RD_771547979595_000 | computation | Reference Data From Materials Project: {formula:Li2GaIr,spaceGroup:F-43m,id:mp-31441} |
| RD_771560282029_000 | computation | Reference Data From Materials Project: {formula:LiUAsO6,spaceGroup:P-1,id:mp-558943} |
| RD_771565270303_000 | computation | Reference Data From Materials Project: {formula:NaLiCO3,spaceGroup:P-6,id:mp-559533} |
| RD_771593262332_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Cr3Fe3O16,spaceGroup:Cm,id:mp-767201} |
| RD_771602818103_000 | computation | Reference Data From Materials Project: {formula:TmMgCd2,spaceGroup:Fm-3m,id:mp-865227} |
| RD_771632123554_000 | computation | Reference Data From Materials Project: {formula:Fe2O3,spaceGroup:Pbn2_1,id:mp-715276} |
| RD_771637575449_000 | computation | Reference Data From Materials Project: {formula:SrRhF6,spaceGroup:R-3m,id:mp-9926} |
| RD_771653259373_000 | computation | Reference Data From Materials Project: {formula:GaSe,spaceGroup:P6_3/mmc,id:mp-1943} |
| RD_771687734756_000 | computation | Reference Data From Materials Project: {formula:Sm(NiSb)2,spaceGroup:I4/mmm,id:mp-568599} |
| RD_771696240750_000 | computation | Reference Data From Materials Project: {formula:K2CuF4,spaceGroup:I4/mcm,id:mp-560238} |
| RD_771709279721_000 | computation | Reference Data From Materials Project: {formula:SrAgAs,spaceGroup:P6_3/mmc,id:mp-6954} |
| RD_771713967901_000 | computation | Reference Data From Materials Project: {formula:ThZn2,spaceGroup:P6/mmm,id:mp-7496} |
| RD_771717861653_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_781284472336_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_781284472336_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_771734084052_000 | computation | Reference Data From Materials Project: {formula:LiVF3,spaceGroup:P-1,id:mp-853238} |
| RD_771747236959_000 | computation | Reference Data From Materials Project: {formula:Fe4As10PbO22,spaceGroup:P-1,id:mp-735662} |
| RD_771759205336_000 | computation | OSi in AFLOW crystal prototype A2B_hR36_166_2fgh_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_771774867764_000 | computation | Reference Data From Materials Project: {formula:KVH2SO7,spaceGroup:P2_12_12_1,id:mp-744600} |
| RD_771808105203_000 | computation | Reference Data From Materials Project: {formula:Ga2CuCl8,spaceGroup:P2_1/c,id:mp-29300} |
| RD_771812163244_000 | computation | Reference Data From Materials Project: {formula:LiFe2F5,spaceGroup:P2_1/c,id:mp-777684} |
| RD_771822764589_000 | computation | Reference Data From Materials Project: {formula:AlF3,spaceGroup:P4/mbm,id:mp-555026} |
| RD_771837184499_000 | computation | Reference Data From Materials Project: {formula:Sm2Si5Ru3,spaceGroup:P4/mnc,id:mp-505681} |
| RD_771839694831_000 | computation | Reference Data From Materials Project: {formula:LaCoSb3,spaceGroup:Pbma,id:mp-570885} |
| RD_771865349213_000 | computation | Reference Data From Materials Project: {formula:Tm2RuPd,spaceGroup:Fm-3m,id:mp-865384} |
| RD_771894503979_000 | computation | Reference Data From Materials Project: {formula:NbH2,spaceGroup:Fm-3m,id:mp-24154} |
| RD_771900613151_000 | computation | Reference Data From Materials Project: {formula:Er2CuO4,spaceGroup:Cmce,id:mp-753901} |
| RD_771903207899_000 | computation | Reference Data From Materials Project: {formula:K4Be3O5,spaceGroup:C2/c,id:mp-28158} |
| RD_771909884300_000 | computation | Y 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_771913740463_000 | computation | Reference Data From Materials Project: {formula:LaMg,spaceGroup:Pm-3m,id:mp-1104} |
| RD_771935362119_000 | computation | Reference Data From Materials Project: {formula:Y6TeO12,spaceGroup:R-3,id:mp-754359} |
| RD_771937877772_000 | computation | Reference Data From Materials Project: {formula:Ba3NiIr2O9,spaceGroup:P6_3/mmc,id:mp-556189} |
| RD_771938942294_000 | computation | Reference Data From Materials Project: {formula:Na2Sr6ZnFe6F34,spaceGroup:P1,id:mp-697817} |
| RD_771941458429_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-680111} |
| RD_771952548447_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-763999} |
| RD_771978576055_000 | computation | Reference Data From Materials Project: {formula:CsNi2F6,spaceGroup:Fd-3m,id:mp-647818} |
| RD_772013919990_000 | computation | Reference Data From Materials Project: {formula:LiV2P4(HO8)2,spaceGroup:P2_1,id:mp-781070} |
| RD_772021923997_000 | computation | Reference Data From Materials Project: {formula:NaLi2Al3(SiO4)3,spaceGroup:P4mm,id:mp-693857} |
| RD_772022355858_000 | computation | Reference Data From Materials Project: {formula:Mg2Al2Se5,spaceGroup:P-3m1,id:mp-29624} |
| RD_772035803931_000 | computation | Reference Data From Materials Project: {formula:Ti3NbO8,spaceGroup:P6_3mc,id:mp-776082} |
| RD_772056825878_000 | computation | Reference Data From Materials Project: {formula:Er2Si5Ru3,spaceGroup:Imcb,id:mp-8808} |
| RD_772063721858_000 | computation | Reference Data From Materials Project: {formula:Li3TiFe3O8,spaceGroup:P6_3mc,id:mp-764006} |
| RD_772126771810_000 | computation | Reference Data From Materials Project: {formula:Np(BH4)4,spaceGroup:P4_2/nmc,id:mp-505372} |
| RD_772128320303_000 | computation | MgO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_772145775471_000 | computation | Reference Data From Materials Project: {formula:InAu3,spaceGroup:Pmnm,id:mp-569683} |
| RD_772146620332_000 | computation | Reference Data From Materials Project: {formula:NaSrB5O9,spaceGroup:P2_1/c,id:mp-561514} |
| RD_772148429830_000 | computation | Reference Data From Materials Project: {formula:Ir3W,spaceGroup:P6_3/mmc,id:mp-30745} |
| RD_772168470150_000 | computation | Reference Data From Materials Project: {formula:Li3B7O12,spaceGroup:P-1,id:mp-16828} |
| RD_772171929712_000 | computation | Reference Data From Materials Project: {formula:Ge3Pb11O17,spaceGroup:P-1,id:mp-680143} |
| RD_772187164158_000 | computation | Reference Data From Materials Project: {formula:Tb4CoB13,spaceGroup:P4/mnc,id:mp-22573} |
| RD_772200148848_000 | computation | Reference Data From Materials Project: {formula:ScZn2,spaceGroup:P6_3/mmc,id:mp-13503} |
| RD_772200897991_000 | computation | Reference Data From Materials Project: {formula:Re,spaceGroup:P6_3/mmc,id:mp-8} |
| RD_772221222713_000 | computation | Reference Data From Materials Project: {formula:Li2FeCSO7,spaceGroup:P2_1/m,id:mp-771422} |
| RD_772238410423_000 | computation | Reference Data From Materials Project: {formula:AlPt,spaceGroup:P2_13,id:mp-10904} |
| RD_772255506883_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:Pbnm,id:mp-553939} |
| RD_772271115163_000 | computation | Reference Data From Materials Project: {formula:Yb2S3,spaceGroup:C2/c,id:mp-632532} |
| RD_772271821097_000 | computation | Reference Data From Materials Project: {formula:Co5SbO8,spaceGroup:R-3m,id:mp-33332} |
| RD_772274082931_000 | computation | Reference Data From Materials Project: {formula:Rb2SnI6,spaceGroup:Fm-3m,id:mp-27635} |
| RD_772302156036_000 | computation | Reference Data From Materials Project: {formula:Tb2C,spaceGroup:R-3m,id:mp-692} |
| RD_772330423645_000 | computation | Reference Data From Materials Project: {formula:Dy2Mn2O7,spaceGroup:Fd-3m,id:mp-779967} |
| RD_772333117507_000 | computation | Reference Data From Materials Project: {formula:Na6Ni2C4SO16,spaceGroup:Fd3,id:mp-777027} |
| RD_772342210924_000 | computation | Reference Data From Materials Project: {formula:Na3LaV2O8,spaceGroup:Pbc2_1,id:mp-579223} |
| RD_772361933756_000 | computation | Reference Data From Materials Project: {formula:H6Os5Pt(CO)16,spaceGroup:P2_1/c,id:mp-707478} |
| RD_772362133517_000 | computation | Reference Data From Materials Project: {formula:Ca(AlSi)2,spaceGroup:P-3m1,id:mp-7704} |
| RD_772368401885_000 | computation | Reference Data From Materials Project: {formula:Co3Sb(PO4)4,spaceGroup:Pm,id:mp-768012} |
| RD_772395850892_000 | computation | Reference Data From Materials Project: {formula:TmHg,spaceGroup:Pm-3m,id:mp-11475} |
| RD_772414127943_000 | computation | Reference Data From Materials Project: {formula:LiSmGe,spaceGroup:P-62m,id:mp-15822} |
| RD_772415625180_000 | computation | Reference Data From Materials Project: {formula:Li2SbAsCO7,spaceGroup:P2_1/m,id:mp-771804} |
| RD_772418491086_000 | computation | In in AFLOW crystal prototype A_tI2_139_a (In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_772443673148_000 | computation | Reference Data From Materials Project: {formula:ZrAlNi2,spaceGroup:Fm-3m,id:mp-3944} |
| RD_772445384080_000 | computation | Reference Data From Materials Project: {formula:CsCd(NO2)3,spaceGroup:Pm3,id:mp-22378} |
| RD_772462017605_000 | computation | Reference Data From Materials Project: {formula:MnCoO4,spaceGroup:P2_1,id:mp-771797} |
| RD_772483048903_000 | computation | Reference Data From Materials Project: {formula:LiCoP2O7,spaceGroup:P2_1/c,id:mp-540355} |
| RD_772486232136_000 | computation | Reference Data From Materials Project: {formula:Li2MnP2O7,spaceGroup:P2_1/c,id:mp-31959} |
| RD_772492155162_000 | computation | Reference Data From Materials Project: {formula:Cs2NaMnF6,spaceGroup:R-3m,id:mp-554858} |
| RD_772496199355_000 | computation | Reference Data From Materials Project: {formula:NdP3(H4O5)3,spaceGroup:P2_1/c,id:mp-706408} |
| RD_772503791060_000 | computation | Reference Data From Materials Project: {formula:Mn3OF6,spaceGroup:P1,id:mp-763856} |
| RD_772508841776_000 | computation | ClK 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_772534955824_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P6_422,id:mp-763734} |
| RD_772543539864_000 | computation | Reference Data From Materials Project: {formula:Eu(LuS2)2,spaceGroup:I-42d,id:mp-34255} |
| RD_772550568023_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_772563057978_000 | computation | Reference Data From Materials Project: {formula:Na2TlPCO7,spaceGroup:P2_1/m,id:mp-756769} |
| RD_772589184031_000 | computation | Reference Data From Materials Project: {formula:Y2(SeO4)3,spaceGroup:Pbcn,id:mp-769147} |
| RD_772594100379_000 | computation | Reference Data From Materials Project: {formula:CeSmI4,spaceGroup:C2/c,id:mp-570470} |
| RD_772595872454_000 | computation | Li in AFLOW crystal prototype A_cI16_220_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_772602367475_000 | computation | Reference Data From Materials Project: {formula:SmNbO4,spaceGroup:C2/c,id:mp-14152} |
| RD_772606699915_000 | computation | Reference Data From Materials Project: {formula:Na8Al6Si6CO27,spaceGroup:R3,id:mp-39823} |
| RD_772624612140_000 | computation | Reference Data From Materials Project: {formula:Ba2SnHg,spaceGroup:Fm-3m,id:mp-867912} |
| RD_772629567482_000 | computation | Reference Data From Materials Project: {formula:H7SIO10,spaceGroup:I4_1/a,id:mp-849800} |
| RD_772658336745_000 | computation | Reference Data From Materials Project: {formula:BaHgRuO5,spaceGroup:P6_3/m,id:mp-560702} |
| RD_772659585527_000 | computation | Reference Data From Materials Project: {formula:Hf5Si4,spaceGroup:P4_12_12,id:mp-17216} |
| RD_772672133106_000 | computation | Reference Data From Materials Project: {formula:Rb(TeO3)2,spaceGroup:Fd-3m,id:mp-38070} |
| RD_772679835246_000 | computation | Reference Data From Materials Project: {formula:SrSn(BO3)2,spaceGroup:R-3,id:mp-8000} |
| RD_772683623947_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_772702697635_000 | computation | AlNb in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_772703269999_000 | computation | Reference Data From Materials Project: {formula:As2PbS4,spaceGroup:Pmnb,id:mp-19941} |
| RD_772706698960_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:C2,id:mp-778346} |
| RD_772717243121_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P2_1/c,id:mp-775400} |
| RD_772719605826_000 | computation | Reference Data From Materials Project: {formula:Ti5Sn3,spaceGroup:P6_3/mcm,id:mp-20847} |
| RD_772720834655_000 | computation | Reference Data From Materials Project: {formula:Pu(SiRu)2,spaceGroup:I4/mmm,id:mp-22559} |
| RD_772724189241_000 | computation | Reference Data From Materials Project: {formula:NdZr9O20,spaceGroup:P-1,id:mp-676106} |
| RD_772730317207_000 | computation | Reference Data From Materials Project: {formula:KCd(NO2)3,spaceGroup:Pm3,id:mp-22770} |
| RD_772739198574_000 | computation | As in AFLOW crystal prototype A_hR2_166_c (alpha-As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_772742525138_000 | computation | Reference Data From Materials Project: {formula:Al6Cd4SO12,spaceGroup:I-43m,id:mp-9203} |
| RD_772744543556_000 | computation | Reference Data From Materials Project: {formula:AlPt,spaceGroup:Pm-3m,id:mp-10903} |
| RD_772759187843_000 | computation | Reference Data From Materials Project: {formula:Y2SiO5,spaceGroup:C2/c,id:mp-3520} |
| RD_772769222714_000 | computation | Reference Data From Materials Project: {formula:BaSrSn,spaceGroup:F-43m,id:mp-962062} |
| RD_772779457108_000 | computation | Reference Data From Materials Project: {formula:Zn3(Ni10B3)2,spaceGroup:Fm-3m,id:mp-10131} |
| RD_772783043915_000 | computation | Reference Data From Materials Project: {formula:Nb6SI9,spaceGroup:P-1,id:mp-654051} |
| RD_772801766885_000 | computation | Reference Data From Materials Project: {formula:Sr3(InP2)2,spaceGroup:Pmnn,id:mp-28324} |
| RD_772803526731_000 | computation | Reference Data From Materials Project: {formula:Fe3B7ClO13,spaceGroup:R3c,id:mp-566887} |
| RD_772807694236_000 | computation | Reference Data From Materials Project: {formula:Y2Ge2O7,spaceGroup:Fd-3m,id:mp-769396} |
| RD_772818536166_000 | computation | FeSi in AFLOW crystal prototype AB2_oC48_64_df_2g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_772822244938_000 | computation | Reference Data From Materials Project: {formula:Lu2CoRu,spaceGroup:Fm-3m,id:mp-865325} |
| RD_772848745723_000 | computation | Reference Data From Materials Project: {formula:Sr2LiIn,spaceGroup:Fm-3m,id:mp-867208} |
| RD_772859520449_000 | computation | Reference Data From Materials Project: {formula:Mo3Os,spaceGroup:Pm-3n,id:mp-801} |
| RD_772874609954_000 | computation | Reference Data From Materials Project: {formula:USeS,spaceGroup:Pmnb,id:mp-19924} |
| RD_772893486432_000 | computation | Reference Data From Materials Project: {formula:Li3MnB4O9,spaceGroup:P2_1/m,id:mp-771178} |
| RD_772905018818_000 | computation | Reference Data From Materials Project: {formula:Rb2PdBr6,spaceGroup:Fm-3m,id:mp-28084} |
| RD_772937625708_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:P-6m2,id:mp-567885} |
| RD_772958693296_000 | computation | Reference Data From Materials Project: {formula:Sc2ZnOs,spaceGroup:Fm-3m,id:mp-867243} |
| RD_772963551476_000 | computation | Reference Data From Materials Project: {formula:GdCl3,spaceGroup:P6_3/m,id:mp-23265} |
| RD_772995084607_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_773000148999_000 | computation | Reference Data From Materials Project: {formula:Mn4O7F,spaceGroup:Cc,id:mp-853145} |
| RD_773022698770_000 | computation | Reference Data From Materials Project: {formula:Rb2BeH4(SO5)2,spaceGroup:P2_1/c,id:mp-542884} |
| RD_773053059966_000 | computation | Reference Data From Materials Project: {formula:CaBiB,spaceGroup:F-43m,id:mp-631550} |
| RD_773080917524_000 | computation | Reference Data From Materials Project: {formula:ThRh,spaceGroup:Ccmm,id:mp-12755} |
| RD_773092101654_000 | computation | Reference Data From Materials Project: {formula:YbCs2NaCl6,spaceGroup:Fm-3m,id:mp-567172} |
| RD_773103802705_000 | computation | Reference Data From Materials Project: {formula:Er,spaceGroup:Im-3m,id:mp-10753} |
| RD_773106314871_000 | computation | Reference Data From Materials Project: {formula:Er2Zn17,spaceGroup:R-3m,id:mp-30963} |
| RD_773110812343_000 | computation | Reference Data From Materials Project: {formula:Li2Zr2O5,spaceGroup:P2_1/c,id:mp-772105} |
| RD_773122678102_000 | computation | Reference Data From Materials Project: {formula:Zr3In,spaceGroup:Pm-3m,id:mp-20695} |
| RD_773127366930_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P1,id:mp-763969} |
| RD_773130405104_000 | computation | Reference Data From Materials Project: {formula:Sr4U2O9,spaceGroup:P-1,id:mp-530539} |
| RD_773134927897_000 | computation | Reference Data From Materials Project: {formula:La7Ni16,spaceGroup:I-42m,id:mp-582055} |
| RD_773144262770_000 | computation | Reference Data From Materials Project: {formula:GdSbPd,spaceGroup:P6_3mc,id:mp-21061} |
| RD_773208226084_000 | computation | Reference Data From Materials Project: {formula:Rb2(PSe2)3,spaceGroup:Pc2_1b,id:mp-569883} |
| RD_773210393007_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_773217063320_000 | computation | Reference Data From Materials Project: {formula:Na6Cr2As(CO4)4,spaceGroup:Fd3,id:mp-770747} |
| RD_773266394542_000 | computation | Reference Data From Materials Project: {formula:MnGeO3,spaceGroup:R-3,id:mp-25014} |
| RD_773283706684_000 | computation | Reference Data From Materials Project: {formula:Li6NCl3,spaceGroup:Cm,id:mp-34038} |
| RD_773298558813_000 | computation | Ge 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_773302459337_000 | computation | Reference Data From Materials Project: {formula:Ce3PbC,spaceGroup:Pm-3m,id:mp-20550} |
| RD_773333660119_000 | computation | Reference Data From Materials Project: {formula:Li3FeOF4,spaceGroup:Cm,id:mp-773439} |
| RD_773344343916_000 | computation | Reference Data From Materials Project: {formula:CaSmZn2,spaceGroup:Fm-3m,id:mp-866061} |
| RD_773359207155_000 | computation | Reference Data From Materials Project: {formula:HfAlPd2,spaceGroup:Fm-3m,id:mp-16501} |
| RD_773388243326_000 | computation | Reference Data From Materials Project: {formula:LiHCO2,spaceGroup:C2/c,id:mp-738714} |
| RD_773398661724_000 | computation | Rh in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_773419806722_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Co3Sn3O16,spaceGroup:Cm,id:mp-775657} |
| RD_773428485201_000 | computation | Reference Data From Materials Project: {formula:LiVS2,spaceGroup:R-3m,id:mp-754542} |
| RD_773447541921_000 | computation | Reference Data From Materials Project: {formula:LiH,spaceGroup:Fm-3m,id:mp-23703} |
| RD_773449791735_000 | computation | Reference Data From Materials Project: {formula:ErGaRh2,spaceGroup:Fm-3m,id:mp-863711} |
| RD_773463827575_000 | computation | Ge in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_773478530103_000 | computation | Reference Data From Materials Project: {formula:LiFeF5,spaceGroup:Pnma,id:mp-776819} |
| RD_773492717219_000 | computation | Reference Data From Materials Project: {formula:TlGaS2,spaceGroup:C2/c,id:mp-4016} |
| RD_773493155285_000 | computation | Reference Data From Materials Project: {formula:Cr2HgO7,spaceGroup:P3_2,id:mp-565829} |
| RD_773500022899_000 | computation | Reference Data From Materials Project: {formula:Y2NCl3,spaceGroup:C2/m,id:mp-28580} |
| RD_773503235343_000 | computation | Reference Data From Materials Project: {formula:Ge2N2O,spaceGroup:P1,id:mp-779457} |
| RD_773504185939_000 | computation | Reference Data From Materials Project: {formula:Er2CdIn,spaceGroup:Fm-3m,id:mp-862981} |
| RD_773530620631_000 | computation | Reference Data From Materials Project: {formula:SrLaMn2O6,spaceGroup:I-42m,id:mp-39020} |
| RD_773549035903_000 | computation | Reference Data From Materials Project: {formula:ScCdPd2,spaceGroup:Fm-3m,id:mp-867911} |
| RD_773549399587_000 | computation | AlLi in AFLOW crystal prototype A4B9_mC26_12_2i_a4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_773558432840_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(BO3)2,spaceGroup:P2_1/c,id:mp-778528} |
| RD_773567994795_000 | computation | Zr 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_773591952201_000 | computation | SZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_773597949601_000 | computation | Reference Data From Materials Project: {formula:Na3Sc2V3O12,spaceGroup:Ia-3d,id:mp-19566} |
| RD_773612348708_000 | computation | Reference Data From Materials Project: {formula:YZr5O11,spaceGroup:Pm,id:mp-753842} |
| RD_773625021392_000 | computation | Reference Data From Materials Project: {formula:Co3Ni(PO4)4,spaceGroup:Pm,id:mp-775307} |
| RD_773625699172_000 | computation | Reference Data From Materials Project: {formula:Nb3P6WO24,spaceGroup:R3,id:mp-778799} |
| RD_773658085633_000 | computation | Reference Data From Materials Project: {formula:MnC4BrO4,spaceGroup:P2_1/c,id:mp-683660} |
| RD_773660958831_000 | computation | Reference Data From Materials Project: {formula:WBr6,spaceGroup:R-3,id:mp-28483} |
| RD_773673389493_000 | computation | Reference Data From Materials Project: {formula:Li7VO5F,spaceGroup:P1,id:mp-764775} |
| RD_773678242259_000 | computation | AlLi in AFLOW crystal prototype A2B3_hR5_166_c_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_773682790035_000 | computation | Reference Data From Materials Project: {formula:Ti6O11,spaceGroup:P-1,id:mp-680568} |
| RD_773692168832_000 | computation | Reference Data From Materials Project: {formula:Zn(HO)2,spaceGroup:P-3m1,id:mp-625487} |
| RD_773694280765_000 | computation | Reference Data From Materials Project: {formula:Ta7BiO19,spaceGroup:P6_322,id:mp-867839} |
| RD_773716582023_000 | computation | Reference Data From Materials Project: {formula:NaAuF4,spaceGroup:I4/mcm,id:mp-7388} |
| RD_773721513049_000 | computation | Reference Data From Materials Project: {formula:MnNi2Ge,spaceGroup:Fm-3m,id:mp-22029} |
| RD_773744218480_000 | computation | Reference Data From Materials Project: {formula:NdPt3,spaceGroup:Pm-3m,id:mp-569120} |
| RD_773762759021_000 | computation | Reference Data From Materials Project: {formula:Li3V4(PO4)6,spaceGroup:P1,id:mp-768076} |
| RD_773766877956_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P-1,id:mp-555462} |
| RD_773782345084_000 | computation | Reference Data From Materials Project: {formula:Sb7Mo3,spaceGroup:Im-3m,id:mp-1521} |
| RD_773782875418_000 | computation | Reference Data From Materials Project: {formula:Mn2P5O16,spaceGroup:P2/c,id:mp-32037} |
| RD_773792184161_000 | computation | Ag 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_773792409023_000 | computation | Reference Data From Materials Project: {formula:BaBiIO2,spaceGroup:Cmcm,id:mp-551243} |
| RD_773808372081_000 | computation | Reference Data From Materials Project: {formula:AsSeS2N2ClF6,spaceGroup:P2_1/c,id:mp-561321} |
| RD_773819372912_000 | computation | Reference Data From Materials Project: {formula:VO2,spaceGroup:C2/m,id:mp-777858} |
| RD_773821163535_000 | computation | Reference Data From Materials Project: {formula:LaV3O9,spaceGroup:P2_1/m,id:mp-32481} |
| RD_773889975790_000 | computation | Reference Data From Materials Project: {formula:Bi2O3,spaceGroup:P-4b2,id:mp-637599} |
| RD_773897758804_000 | computation | Reference Data From Materials Project: {formula:GaH5(NF)2,spaceGroup:C2/m,id:mp-759288} |
| RD_773905639030_000 | computation | Reference Data From Materials Project: {formula:TiOF,spaceGroup:P2_1/c,id:mp-752496} |
| RD_773909497198_000 | computation | Reference Data From Materials Project: {formula:Er2Cu(B2O5)2,spaceGroup:P2_1/c,id:mp-17699} |
| RD_773944367262_000 | computation | Reference Data From Materials Project: {formula:Ta3As,spaceGroup:C2/c,id:mp-30523} |
| RD_773967378487_000 | computation | Reference Data From Materials Project: {formula:Li7Ni5O12,spaceGroup:C2,id:mp-771927} |
| RD_773989884398_000 | computation | Reference Data From Materials Project: {formula:Ti5Mn(PO4)6,spaceGroup:R3,id:mp-777450} |
| RD_773991184449_000 | computation | Reference Data From Materials Project: {formula:Sc2AlOs,spaceGroup:Fm-3m,id:mp-862486} |
| RD_774005788006_000 | computation | Reference Data From Materials Project: {formula:Sr14Fe14O39,spaceGroup:P1,id:mp-698670} |
| RD_774015160832_000 | computation | Reference Data From Materials Project: {formula:Li3Fe10O7F9,spaceGroup:P1,id:mp-764475} |
| RD_774069697436_000 | computation | Reference Data From Materials Project: {formula:Ba38Na58Li26N,spaceGroup:F-43m,id:mp-570185} |
| RD_774074602807_000 | computation | Reference Data From Materials Project: {formula:Hf3Si3Ni2,spaceGroup:Cmcm,id:mp-9605} |
| RD_774094980866_000 | computation | Reference Data From Materials Project: {formula:Na3Ca7Ta3Ti7O30,spaceGroup:P1,id:mp-694044} |
| RD_774106802488_000 | computation | Reference Data From Materials Project: {formula:YbLaCd2,spaceGroup:Fm-3m,id:mp-865859} |
| RD_774110961115_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3SnO8,spaceGroup:P6_3mc,id:mp-771832} |
| RD_774111464442_000 | computation | Reference Data From Materials Project: {formula:BiB2O4F,spaceGroup:P3_2,id:mp-558753} |
| RD_774122969965_000 | computation | Reference Data From Materials Project: {formula:Tl2SnO3,spaceGroup:Pmnb,id:mp-540586} |
| RD_774127226983_000 | computation | Reference Data From Materials Project: {formula:Sr2ErCu3(PbO4)2,spaceGroup:P4/mmm,id:mp-14825} |
| RD_774144618119_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P2_1,id:mp-555891} |
| RD_774145662183_000 | computation | Reference Data From Materials Project: {formula:YOF,spaceGroup:R-3m,id:mp-3637} |
| RD_774163912915_000 | computation | Surface energy for the {100} plane of fcc Al at zero temperature computed using density functional theory (DFT) by Vitos et al. (1998). |
| RD_774168798652_000 | computation | Reference Data From Materials Project: {formula:Hg3(AsO4)2,spaceGroup:P2_1/c,id:mp-8975} |
| RD_774177525124_000 | computation | Reference Data From Materials Project: {formula:Er2Ni12P7,spaceGroup:P-6,id:mp-540772} |
| RD_774181337584_000 | computation | Reference Data From Materials Project: {formula:LiV2O5,spaceGroup:Pbnm,id:mp-627993} |
| RD_774239515165_000 | computation | Reference Data From Materials Project: {formula:NaNiAsO4,spaceGroup:R-3,id:mp-565699} |
| RD_774251175930_000 | computation | Reference Data From Materials Project: {formula:TbInO3,spaceGroup:Pbnm,id:mp-769263} |
| RD_774259111937_000 | computation | Reference Data From Materials Project: {formula:HoAlNi,spaceGroup:P-62m,id:mp-2909} |
| RD_774262882218_000 | computation | Reference Data From Materials Project: {formula:Bi2TeI,spaceGroup:R-3m,id:mp-23435} |
| RD_774290052933_000 | computation | Reference Data From Materials Project: {formula:Lu2MgTc,spaceGroup:Fm-3m,id:mp-865329} |
| RD_774321808285_000 | computation | Reference Data From Materials Project: {formula:SrCeN2,spaceGroup:R-3m,id:mp-11178} |
| RD_774325669490_000 | computation | Reference Data From Materials Project: {formula:Sn(PO3)3,spaceGroup:P2_12_12_1,id:mp-765595} |
| RD_774333835151_000 | computation | Reference Data From Materials Project: {formula:Zr2H12(N2O7)5,spaceGroup:P-3c1,id:mp-559369} |
| RD_774343071413_000 | computation | Reference Data From Materials Project: {formula:Cd2P3Cl,spaceGroup:Cc,id:mp-29246} |
| RD_774344191046_000 | computation | Reference Data From Materials Project: {formula:Ca(As2Rh3)2,spaceGroup:P-6m2,id:mp-16044} |
| RD_774374118079_000 | computation | Reference Data From Materials Project: {formula:Li5Cu(PO4)2,spaceGroup:P1,id:mp-26247} |
| RD_774380320967_000 | computation | Reference Data From Materials Project: {formula:Sc2Pt2O7,spaceGroup:Fd-3m,id:mp-778152} |
| RD_774401232200_000 | computation | Reference Data From Materials Project: {formula:Cu3Ge,spaceGroup:Pnmm,id:mp-19724} |
| RD_774405356349_000 | computation | Reference Data From Materials Project: {formula:Au2Se2O7,spaceGroup:P2cb,id:mp-28095} |
| RD_774412661528_000 | computation | Reference Data From Materials Project: {formula:NaBrO3,spaceGroup:P2_1,id:mp-608595} |
| RD_774415184937_000 | computation | Reference Data From Materials Project: {formula:Lu2TcPd,spaceGroup:Fm-3m,id:mp-865413} |
| RD_774415296224_000 | computation | Reference Data From Materials Project: {formula:CsAgF3,spaceGroup:I4/mcm,id:mp-561920} |
| RD_774416324403_000 | computation | Reference Data From Materials Project: {formula:Mg(CoGe)6,spaceGroup:P6/mmm,id:mp-12398} |
| RD_774429126437_000 | computation | Reference Data From Materials Project: {formula:Sb(MoO4)2,spaceGroup:C2/c,id:mp-510758} |
| RD_774446942430_000 | computation | C in AFLOW crystal prototype A_hP4_194_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_774469639145_000 | computation | Reference Data From Materials Project: {formula:Tm3Co29(Si2B5)2,spaceGroup:P4/nmm,id:mp-16092} |
| RD_774474710534_000 | computation | Reference Data From Materials Project: {formula:V6O7F5,spaceGroup:Pm,id:mp-777433} |
| RD_774479765926_000 | computation | Reference Data From Materials Project: {formula:K2CoP4H10O17,spaceGroup:P2_1/c,id:mp-764838} |
| RD_774487222898_000 | computation | Reference Data From Materials Project: {formula:K3CuO2,spaceGroup:P4_12_12,id:mp-28273} |
| RD_774488239592_000 | computation | Reference Data From Materials Project: {formula:UTe2PbO8,spaceGroup:P2_1/c,id:mp-555259} |
| RD_774495302047_000 | computation | Reference Data From Materials Project: {formula:Fe3OF5,spaceGroup:P1,id:mp-850739} |
| RD_774514502826_000 | computation | Reference Data From Materials Project: {formula:Ce4ThO8,spaceGroup:Immm,id:mp-753957} |
| RD_774518071654_000 | computation | Reference Data From Materials Project: {formula:LiNiO2,spaceGroup:P-1,id:mp-771921} |
| RD_774550074349_000 | computation | Reference Data From Materials Project: {formula:Sr2YTlCu2O7,spaceGroup:P4/mmm,id:mp-9117} |
| RD_774562631522_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:Pnam,id:mp-763091} |
| RD_774589692669_000 | computation | Reference Data From Materials Project: {formula:VO2,spaceGroup:P4_2/mnm,id:mp-19094} |
| RD_774599415666_000 | computation | Reference Data From Materials Project: {formula:CrFeO4,spaceGroup:C2/m,id:mp-769919} |
| RD_774619386117_000 | computation | Reference Data From Materials Project: {formula:FeH12(SO7)2,spaceGroup:P2_1/c,id:mp-770576} |
| RD_774625281422_000 | computation | Reference Data From Materials Project: {formula:BaSi23,spaceGroup:Pm-3n,id:mp-30185} |
| RD_774634445640_000 | computation | PdTi 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_774646357220_000 | computation | Reference Data From Materials Project: {formula:CoH9C6(S2O)3,spaceGroup:P2_1/c,id:mp-600510} |
| RD_774690374417_000 | computation | Reference Data From Materials Project: {formula:Li8Mn2O7,spaceGroup:P2_1/c,id:mp-770513} |
| RD_774692134405_000 | computation | Reference Data From Materials Project: {formula:K3Fe5F15,spaceGroup:P4/mbm,id:mp-558744} |
| RD_774708048997_000 | computation | Reference Data From Materials Project: {formula:ErB6,spaceGroup:Pm-3m,id:mp-1296} |
| RD_774714517856_000 | computation | Reference Data From Materials Project: {formula:Mg4H2O5,spaceGroup:P-3m1,id:mp-30242} |
| RD_774718791977_000 | computation | B in AFLOW crystal prototype A_hR105_166_ac9h4i (beta-Boron). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_774730098386_000 | computation | Reference Data From Materials Project: {formula:Ba4Ti13O30,spaceGroup:Cmce,id:mp-29298} |
| RD_774737221990_000 | computation | Reference Data From Materials Project: {formula:Ca(RhO2)2,spaceGroup:Pmnb,id:mp-17998} |
| RD_774745710143_000 | computation | Reference Data From Materials Project: {formula:Tm2S3,spaceGroup:Ia3,id:mp-18529} |
| RD_774748822252_000 | computation | Reference Data From Materials Project: {formula:Li7V4P9O32,spaceGroup:P-42_1c,id:mp-504399} |
| RD_774759851127_000 | computation | Reference Data From Materials Project: {formula:Pr3SiAgSe7,spaceGroup:P6_3,id:mp-17389} |
| RD_774770980817_000 | computation | Reference Data From Materials Project: {formula:PrHg3,spaceGroup:P6_3/mmc,id:mp-861487} |
| RD_774811423123_000 | computation | Reference Data From Materials Project: {formula:La2Fe2I,spaceGroup:P6_3/mmc,id:mp-30223} |
| RD_774814751973_000 | computation | Reference Data From Materials Project: {formula:Li2Ca,spaceGroup:Fd-3m,id:mp-11644} |
| RD_774835526364_000 | computation | Reference Data From Materials Project: {formula:Li4Sn(PO4)2,spaceGroup:P2_1/c,id:mp-774623} |
| RD_774844936624_000 | computation | Reference Data From Materials Project: {formula:Ca4Nb2O9,spaceGroup:P2_1/c,id:mp-760244} |
| RD_774846699258_000 | computation | Reference Data From Materials Project: {formula:Pm2MgSi,spaceGroup:Fm-3m,id:mp-863696} |
| RD_774849048926_000 | computation | Reference Data From Materials Project: {formula:CuH12C5S4N,spaceGroup:Pbca,id:mp-600172} |
| RD_774854221758_000 | computation | Reference Data From Materials Project: {formula:Na2Cr(HO)8,spaceGroup:P2_1/c,id:mp-745139} |
| RD_774902830729_000 | computation | Reference Data From Materials Project: {formula:Li12MnV3P4(CO7)4,spaceGroup:Pm,id:mp-868603} |
| RD_774906010599_000 | computation | Reference Data From Materials Project: {formula:Li3Cu2SbO6,spaceGroup:C2/c,id:mp-767480} |
| RD_774907129544_000 | computation | Reference Data From Materials Project: {formula:YSnPd2,spaceGroup:Fm-3m,id:mp-5538} |
| RD_774932351617_000 | computation | Reference Data From Materials Project: {formula:HoGe2Pt,spaceGroup:Immm,id:mp-580192} |
| RD_774941120297_000 | computation | Reference Data From Materials Project: {formula:Ba3In2Cl2O5,spaceGroup:I4/mmm,id:mp-559933} |
| RD_774941791673_000 | computation | Reference Data From Materials Project: {formula:ZrZn,spaceGroup:Pm-3m,id:mp-570276} |
| RD_774944965003_000 | computation | Reference Data From Materials Project: {formula:Li4V(TeO4)3,spaceGroup:P1,id:mp-771275} |
| RD_774963110993_000 | computation | Reference Data From Materials Project: {formula:CoBO3,spaceGroup:P-1,id:mp-769836} |
| RD_775003191855_000 | computation | Reference Data From Materials Project: {formula:Y2CdS4,spaceGroup:Fd-3m,id:mp-35785} |
| RD_775043850738_000 | computation | Se in AFLOW crystal prototype A_mP32_14_8e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_775050848712_000 | computation | Reference Data From Materials Project: {formula:Be2As(HO)9,spaceGroup:P2_1/c,id:mp-720433} |
| RD_775059180083_000 | computation | Reference Data From Materials Project: {formula:Ga3B4Pt9,spaceGroup:P-62c,id:mp-28869} |
| RD_775087857298_000 | computation | Reference Data From Materials Project: {formula:ZnAu3,spaceGroup:I4_1/acd,id:mp-669566} |
| RD_775091986261_000 | computation | BO in AFLOW crystal prototype A6B_hR14_166_2h_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_775094218883_000 | computation | INa 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_775121213498_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Fmmm,id:mp-937760} |
| RD_775127908961_000 | computation | Reference Data From Materials Project: {formula:Ba3CeRu2O9,spaceGroup:P6_3/mmc,id:mp-6301} |
| RD_775149321547_000 | computation | Reference Data From Materials Project: {formula:Li4CrFe3O8,spaceGroup:C2/m,id:mp-769996} |
| RD_775172929115_000 | computation | Reference Data From Materials Project: {formula:HfGePt,spaceGroup:Pmnb,id:mp-21340} |
| RD_775180627382_000 | computation | Reference Data From Materials Project: {formula:Zn53Ni16,spaceGroup:Cmce,id:mp-581951} |
| RD_775196314108_000 | computation | Reference Data From Materials Project: {formula:CsVI3,spaceGroup:P6_3/mmc,id:mp-22991} |
| RD_775202178643_000 | computation | Reference Data From Materials Project: {formula:Cs3NaPb4,spaceGroup:Cmcm,id:mp-630851} |
| RD_775212399516_000 | computation | AlNb in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_775217763075_000 | computation | Reference Data From Materials Project: {formula:KSbO3,spaceGroup:P-1,id:mp-695836} |
| RD_775274438223_000 | computation | Reference Data From Materials Project: {formula:Cr3Si,spaceGroup:Pm-3n,id:mp-729} |
| RD_775296940444_000 | computation | Reference Data From Materials Project: {formula:B6H10N,spaceGroup:Fm3,id:mp-31064} |
| RD_775319010210_000 | computation | Reference Data From Materials Project: {formula:As2S2F3,spaceGroup:Pcmb,id:mp-27717} |
| RD_775321723384_000 | computation | Reference Data From Materials Project: {formula:Tl(NiSe)2,spaceGroup:I4/mmm,id:mp-4354} |
| RD_775336781234_000 | computation | Reference Data From Materials Project: {formula:InFeO3,spaceGroup:P6_3/mmc,id:mp-24934} |
| RD_775345824375_000 | computation | Reference Data From Materials Project: {formula:AuCl5O18,spaceGroup:C2/c,id:mp-630336} |
| RD_775350593016_000 | computation | Reference Data From Materials Project: {formula:Li2Co3(P2O7)2,spaceGroup:P-1,id:mp-705336} |
| RD_775362775486_000 | computation | Reference Data From Materials Project: {formula:SbBrO,spaceGroup:P2_1/c,id:mp-768372} |
| RD_775372765821_000 | computation | Reference Data From Materials Project: {formula:Li7Ti11O24,spaceGroup:C2/m,id:mp-766823} |
| RD_775373568054_000 | computation | Reference Data From Materials Project: {formula:Fe2CoGe,spaceGroup:Fm-3m,id:mp-30044} |
| RD_775384424261_000 | computation | NiZr in AFLOW crystal prototype A10B7_oC68_64_f2g_adef. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_775405982633_000 | computation | Reference Data From Materials Project: {formula:Cr2P4O13,spaceGroup:P2_1/c,id:mp-562181} |
| RD_775406697483_000 | computation | Reference Data From Materials Project: {formula:K3NaCr2O8,spaceGroup:P-3m1,id:mp-19230} |
| RD_775408134832_000 | computation | Reference Data From Materials Project: {formula:EuAgSb,spaceGroup:P6_3/mmc,id:mp-22707} |
| RD_775429453068_000 | computation | Reference Data From Materials Project: {formula:Ba2SrIrO6,spaceGroup:Fm-3m,id:mp-9115} |
| RD_775435726892_000 | computation | Reference Data From Materials Project: {formula:KNa2Li3Cr2(Si2O5)6,spaceGroup:P6/mcc,id:mp-19586} |
| RD_775437103456_000 | computation | Reference Data From Materials Project: {formula:LiCuSbO4,spaceGroup:P4_322,id:mp-775311} |
| RD_775437790852_000 | computation | Reference Data From Materials Project: {formula:Li5V5(FeO6)2,spaceGroup:C2,id:mp-773995} |
| RD_775446138476_000 | computation | Reference Data From Materials Project: {formula:NaCa9Mg(PO4)7,spaceGroup:R3c,id:mp-9467} |
| RD_775459532144_000 | computation | Reference Data From Materials Project: {formula:YInPt2,spaceGroup:P6_3/mmc,id:mp-510441} |
| RD_775462607635_000 | computation | Reference Data From Materials Project: {formula:YbLiGe,spaceGroup:P-62m,id:mp-8482} |
| RD_775465584834_000 | computation | Reference Data From Materials Project: {formula:Mg2Pb,spaceGroup:Fm-3m,id:mp-20724} |
| RD_775474354128_000 | computation | Reference Data From Materials Project: {formula:SrLiLa3FeO8,spaceGroup:Cm2m,id:mp-767455} |
| RD_775480677248_000 | computation | Reference Data From Materials Project: {formula:KClO3,spaceGroup:Pcmn,id:mp-556084} |
| RD_775489619054_000 | computation | Reference Data From Materials Project: {formula:Ca3Cr2(SiO4)3,spaceGroup:Ia-3d,id:mp-19599} |
| RD_775512958281_000 | computation | Reference Data From Materials Project: {formula:KBF4,spaceGroup:P1,id:mp-676049} |
| RD_775513095299_000 | computation | Reference Data From Materials Project: {formula:Cd2BiAsO6,spaceGroup:Ccm2_1,id:mp-556653} |
| RD_775524401428_000 | computation | Reference Data From Materials Project: {formula:Cd3PCl3,spaceGroup:P-3m1,id:mp-29415} |
| RD_775529918480_000 | computation | Reference Data From Materials Project: {formula:La2Ti2CrO9,spaceGroup:P2_1,id:mp-767602} |
| RD_775556395693_000 | computation | FeNb in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_775560172281_000 | computation | LiS in AFLOW crystal prototype A2B_oP12_62_2c_c (metal-oxide; O2Zr1, ICSD #56696). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_775613392862_000 | computation | Reference Data From Materials Project: {formula:Nd3IrO7,spaceGroup:Cmcm,id:mp-9559} |
| RD_775628952642_000 | computation | Reference Data From Materials Project: {formula:KC60,spaceGroup:Pmnn,id:mp-29687} |
| RD_775644867695_000 | computation | Reference Data From Materials Project: {formula:Zn3In2O6,spaceGroup:P1,id:mp-682284} |
| RD_775679671036_000 | computation | AlFe in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_775703574270_000 | computation | Reference Data From Materials Project: {formula:Mn(Bi3O5)4,spaceGroup:I23,id:mp-541432} |
| RD_775710916538_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(BO2)5,spaceGroup:P2_1/c,id:mp-770764} |
| RD_775759165895_000 | computation | Reference Data From Materials Project: {formula:Li2BiBO4,spaceGroup:Pmnb,id:mp-768731} |
| RD_775769189643_000 | computation | Reference Data From Materials Project: {formula:KSnSO4F,spaceGroup:P-1,id:mp-557399} |
| RD_775779051867_000 | computation | Reference Data From Materials Project: {formula:La2Nb2N2O5,spaceGroup:Cm,id:mp-775975} |
| RD_775804227624_000 | computation | Reference Data From Materials Project: {formula:Er2Fe17,spaceGroup:P6_3/mmc,id:mp-1724} |
| RD_775831196759_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-764890} |
| RD_775843164488_000 | computation | Reference Data From Materials Project: {formula:Ba4Cu3Ge20,spaceGroup:Pm-3n,id:mp-669542} |
| RD_775843253013_000 | computation | Reference Data From Materials Project: {formula:Zr3Cu,spaceGroup:Pm-3m,id:mp-580287} |
| RD_775844048731_000 | computation | Reference Data From Materials Project: {formula:Li2CoP2O7,spaceGroup:Ibmm,id:mp-761655} |
| RD_775853407603_000 | computation | Reference Data From Materials Project: {formula:PrSbO4,spaceGroup:P2/c,id:mp-554878} |
| RD_775859335158_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_775880465574_000 | computation | Reference Data From Materials Project: {formula:GaH20C2S2NO14,spaceGroup:Pc,id:mp-554951} |
| RD_775880475722_000 | computation | Reference Data From Materials Project: {formula:HfI4,spaceGroup:Pa3,id:mp-567273} |
| RD_775880903065_000 | computation | Reference Data From Materials Project: {formula:K2Sr(NbCl3)6,spaceGroup:R-3,id:mp-569413} |
| RD_775882445929_000 | computation | Reference Data From Materials Project: {formula:YCuP2,spaceGroup:P4/nmm,id:mp-30208} |
| RD_775885150209_000 | computation | Reference Data From Materials Project: {formula:SmCl2,spaceGroup:Pmnb,id:mp-29453} |
| RD_775898114513_000 | computation | Reference Data From Materials Project: {formula:GdInRh,spaceGroup:P-62m,id:mp-623043} |
| RD_775922725832_000 | computation | Reference Data From Materials Project: {formula:TiZn2,spaceGroup:P6_3/mmc,id:mp-30882} |
| RD_775937350999_000 | computation | Reference Data From Materials Project: {formula:Li3NiPCO7,spaceGroup:P1,id:mp-767868} |
| RD_775950793951_000 | computation | Reference Data From Materials Project: {formula:LaCuO2,spaceGroup:R-3m,id:mp-20072} |
| RD_775955823190_000 | computation | Reference Data From Materials Project: {formula:La20S29O,spaceGroup:I-42d,id:mp-773116} |
| RD_775964838298_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2Ni3O10,spaceGroup:P1,id:mp-762777} |
| RD_775965809249_000 | computation | HgS in AFLOW crystal prototype AB_hP6_154_a_b (Cinnabar). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_775985202254_000 | computation | Reference Data From Materials Project: {formula:CsVBr3,spaceGroup:P6_3/mmc,id:mp-23038} |
| RD_776006897728_000 | computation | Reference Data From Materials Project: {formula:Tb2Zr8O19,spaceGroup:P-4m2,id:mp-676646} |
| RD_776021598567_000 | computation | Reference Data From Materials Project: {formula:Li9Fe4(BO3)8,spaceGroup:P1,id:mp-765296} |
| RD_776041337145_000 | computation | Reference Data From Materials Project: {formula:U(PdS2)2,spaceGroup:I4_1/a,id:mp-22119} |
| RD_776043748980_000 | computation | Reference Data From Materials Project: {formula:KBa6Zn4(GaO3)7,spaceGroup:P1,id:mp-677520} |
| RD_776059767141_000 | computation | Reference Data From Materials Project: {formula:Sm6Si4S17,spaceGroup:P-1,id:mp-557561} |
| RD_776072278293_000 | computation | Reference Data From Materials Project: {formula:YbSbPt,spaceGroup:F-43m,id:mp-570014} |
| RD_776084792322_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2P2O7F2,spaceGroup:Pcan,id:mp-762725} |
| RD_776093481944_000 | computation | Reference Data From Materials Project: {formula:MnGa,spaceGroup:R-3m,id:mp-636105} |
| RD_776113086076_000 | computation | Reference Data From Materials Project: {formula:Y2TeO6,spaceGroup:P4_2/mnm,id:mp-755549} |
| RD_776131613913_000 | computation | Reference Data From Materials Project: {formula:Mg(FeO2)2,spaceGroup:Cm,id:mp-34569} |
| RD_776141933947_000 | computation | Reference Data From Materials Project: {formula:Cs3Cu5O4,spaceGroup:P2_1/c,id:mp-16543} |
| RD_776149722192_000 | computation | Reference Data From Materials Project: {formula:CsHgCl3,spaceGroup:Pm-3m,id:mp-570591} |
| RD_776150190037_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_776157978984_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_776170611729_000 | computation | Reference Data From Materials Project: {formula:Y3(Ge3Pt2)2,spaceGroup:P2_1/m,id:mp-570801} |
| RD_776173376357_000 | computation | Reference Data From Materials Project: {formula:CaAlF5,spaceGroup:P2_1/c,id:mp-16795} |
| RD_776175970529_000 | computation | Reference Data From Materials Project: {formula:Er3GaC,spaceGroup:Pm-3m,id:mp-10274} |
| RD_776198690958_000 | computation | Reference Data From Materials Project: {formula:K2BiMoPO8,spaceGroup:Ibca,id:mp-566924} |
| RD_776207830082_000 | computation | Reference Data From Materials Project: {formula:K2MoAs2O9,spaceGroup:P2_1/c,id:mp-565578} |
| RD_776217306084_000 | computation | Reference Data From Materials Project: {formula:Li2CrO2,spaceGroup:C2/m,id:mp-770391} |
| RD_776236988204_000 | computation | Reference Data From Materials Project: {formula:Ho2CdOs,spaceGroup:Fm-3m,id:mp-863652} |
| RD_776263210812_000 | computation | AlU in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_776265225900_000 | computation | Reference Data From Materials Project: {formula:Y3Fe5O12,spaceGroup:Ia-3d,id:mp-19648} |
| RD_776268216587_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:Pnma,id:mp-777057} |
| RD_776293320791_000 | computation | Reference Data From Materials Project: {formula:H10C3NClO4,spaceGroup:P2_1,id:mp-554570} |
| RD_776301536450_000 | computation | Reference Data From Materials Project: {formula:NbVO4,spaceGroup:Pcnb,id:mp-772403} |
| RD_776306955897_000 | computation | Reference Data From Materials Project: {formula:YAs,spaceGroup:Fm-3m,id:mp-933} |
| RD_776310706319_000 | computation | Reference Data From Materials Project: {formula:Li3V(PO4)2,spaceGroup:P2_1/c,id:mp-540311} |
| RD_776312329744_000 | computation | Reference Data From Materials Project: {formula:Yb4Bi3,spaceGroup:I-43d,id:mp-23310} |
| RD_776327923840_000 | computation | Reference Data From Materials Project: {formula:Ta4O,spaceGroup:P4/mmm,id:mp-29727} |
| RD_776329101846_000 | computation | Reference Data From Materials Project: {formula:TbCo2,spaceGroup:Fd-3m,id:mp-2265} |
| RD_776334106930_000 | computation | Reference Data From Materials Project: {formula:BeO,spaceGroup:P6_3mc,id:mp-2542} |
| RD_776339623820_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_776354071894_000 | computation | Reference Data From Materials Project: {formula:BaNa2O2,spaceGroup:P2_1/c,id:mp-756521} |
| RD_776363326705_000 | computation | Reference Data From Materials Project: {formula:LuCu5,spaceGroup:F-43m,id:mp-580136} |
| RD_776364132829_000 | computation | Reference Data From Materials Project: {formula:LiVF3,spaceGroup:P2_13,id:mp-778509} |
| RD_776374427414_000 | computation | Reference Data From Materials Project: {formula:MnCo3(PO4)4,spaceGroup:Pm,id:mp-775179} |
| RD_776376672542_000 | computation | Reference Data From Materials Project: {formula:Nd3MoO7,spaceGroup:P2_12_12_1,id:mp-566289} |
| RD_776383456979_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_776390790367_000 | computation | Reference Data From Materials Project: {formula:Na2NiO2,spaceGroup:I4/mmm,id:mp-779840} |
| RD_776396406699_000 | computation | Reference Data From Materials Project: {formula:Cs2NaMnF6,spaceGroup:Fm-3m,id:mp-554302} |
| RD_776416256644_000 | computation | Reference Data From Materials Project: {formula:Mn2Nb2Zn2O9,spaceGroup:P-3c1,id:mp-566759} |
| RD_776427365869_000 | computation | Reference Data From Materials Project: {formula:Li5BiS4,spaceGroup:Immm,id:mp-755139} |
| RD_776429459825_000 | computation | Reference Data From Materials Project: {formula:TiNiSn,spaceGroup:F-43m,id:mp-22782} |
| RD_776438650746_000 | computation | Reference Data From Materials Project: {formula:CaSnO3,spaceGroup:Pm-3m,id:mp-546910} |
| RD_776464326355_000 | computation | Reference Data From Materials Project: {formula:LiSbS2,spaceGroup:P4/mmm,id:mp-756784} |
| RD_776470810958_000 | computation | Reference Data From Materials Project: {formula:RbS,spaceGroup:P-62m,id:mp-9062} |
| RD_776476356518_000 | computation | Reference Data From Materials Project: {formula:LiSiCu2,spaceGroup:Fm-3m,id:mp-7473} |
| RD_776485407007_000 | computation | Reference Data From Materials Project: {formula:SrO,spaceGroup:P6_3/mmc,id:mp-754282} |
| RD_776505000745_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:Pm,id:mp-775261} |
| RD_776538658769_000 | computation | Reference Data From Materials Project: {formula:Sr2In2O5,spaceGroup:I2cm,id:mp-22512} |
| RD_776543339403_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-765983} |
| RD_776551537051_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:C2,id:mp-780746} |
| RD_776590048478_000 | computation | Reference Data From Materials Project: {formula:Hf2Ni,spaceGroup:I4/mcm,id:mp-861} |
| RD_776599538459_000 | computation | Reference Data From Materials Project: {formula:Ba3Fe2Cl2O5,spaceGroup:I2_13,id:mp-565952} |
| RD_776608587077_000 | computation | Reference Data From Materials Project: {formula:GaPO4,spaceGroup:I-4,id:mp-677335} |
| RD_776633448965_000 | computation | Reference Data From Materials Project: {formula:Co2O3F,spaceGroup:C2mm,id:mp-763090} |
| RD_776637570253_000 | computation | Reference Data From Materials Project: {formula:LiCoSnO4,spaceGroup:Imcm,id:mp-761739} |
| RD_776646703581_000 | computation | CrO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_776654501024_000 | computation | Reference Data From Materials Project: {formula:TaMn2,spaceGroup:P6_3/mmc,id:mp-12678} |
| RD_776674161226_000 | computation | Reference Data From Materials Project: {formula:Ca3La3(BO3)5,spaceGroup:P6_3mc,id:mp-6709} |
| RD_776676673739_000 | computation | Reference Data From Materials Project: {formula:YbAgSn,spaceGroup:P-6m2,id:mp-11069} |
| RD_776688016992_000 | computation | Reference Data From Materials Project: {formula:CNCl,spaceGroup:C2/c,id:mp-571324} |
| RD_776702978098_000 | computation | Reference Data From Materials Project: {formula:LaCo5,spaceGroup:P6/mmm,id:mp-1731} |
| RD_776707830508_000 | computation | Reference Data From Materials Project: {formula:Li8Mn3Fe5(BO3)8,spaceGroup:P1,id:mp-779372} |
| RD_776752425885_000 | computation | Reference Data From Materials Project: {formula:PdS2,spaceGroup:Pbca,id:mp-13682} |
| RD_776757158024_000 | computation | Ce 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_776811612467_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_776819176043_000 | computation | Reference Data From Materials Project: {formula:Sm2IrRh,spaceGroup:Fm-3m,id:mp-867899} |
| RD_776859469129_000 | computation | Reference Data From Materials Project: {formula:CsSi2SbO7,spaceGroup:P2_1cn,id:mp-581955} |
| RD_776883367854_000 | computation | Reference Data From Materials Project: {formula:CoRe3,spaceGroup:P6_3/mmc,id:mp-865960} |
| RD_776899592438_000 | computation | Reference Data From Materials Project: {formula:Mn2PH2CO7,spaceGroup:P2_1/c,id:mp-762591} |
| RD_776901028841_000 | computation | Reference Data From Materials Project: {formula:Ta2H15N6Cl7,spaceGroup:Cmcm,id:mp-777563} |
| RD_776910870176_000 | computation | Reference Data From Materials Project: {formula:MnP,spaceGroup:Pmnb,id:mp-2662} |
| RD_776939933487_000 | computation | Reference Data From Materials Project: {formula:CSNF5,spaceGroup:Pmcn,id:mp-556223} |
| RD_776963827040_000 | computation | Reference Data From Materials Project: {formula:Li3Sn3(PO4)4,spaceGroup:P2_1,id:mp-758291} |
| RD_776989304784_000 | computation | FeSi in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_776993101547_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Im-3m,id:mp-600033} |
| RD_777017724564_000 | computation | Reference Data From Materials Project: {formula:Li2V2Si2O9,spaceGroup:Pnca,id:mp-767492} |
| RD_777018239716_000 | computation | Reference Data From Materials Project: {formula:YB5O9,spaceGroup:P2_1/c,id:mp-768961} |
| RD_777018607775_000 | computation | Reference Data From Materials Project: {formula:LiZnPS4,spaceGroup:I-4,id:mp-11175} |
| RD_777043759439_000 | computation | Reference Data From Materials Project: {formula:Lu2ZnRu,spaceGroup:Fm-3m,id:mp-865437} |
| RD_777044346964_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)4,spaceGroup:C2/c,id:mp-540153} |
| RD_777077678011_000 | computation | Reference Data From Materials Project: {formula:SeBr4,spaceGroup:P31c,id:mp-651332} |
| RD_777085340300_000 | computation | Reference Data From Materials Project: {formula:Li4Si4Bi2O13,spaceGroup:P-1,id:mp-758026} |
| RD_777092322205_000 | computation | Reference Data From Materials Project: {formula:CaLaCd2,spaceGroup:Fm-3m,id:mp-866000} |
| RD_777101120026_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:C2,id:mp-756096} |
| RD_777128729429_000 | computation | Reference Data From Materials Project: {formula:Zr(SeCl6)2,spaceGroup:Fd2d,id:mp-570544} |
| RD_777155869575_000 | computation | Reference Data From Materials Project: {formula:SbS3N2Cl7,spaceGroup:P2_1/c,id:mp-585964} |
| RD_777174710776_000 | computation | Reference Data From Materials Project: {formula:K2Zr2ZnH12(OF2)6,spaceGroup:P2_1/c,id:mp-707219} |
| RD_777186855333_000 | computation | Reference Data From Materials Project: {formula:K17Fe5O16,spaceGroup:Cm,id:mp-566771} |
| RD_777188077464_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_021999167288_000 and ClusterEnergyAndForces_4atom_Si__TE_021999167288_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_777216629388_000 | computation | Reference Data From Materials Project: {formula:NaLi2MnPCO7,spaceGroup:P1,id:mp-773546} |
| RD_777218543965_000 | computation | Reference Data From Materials Project: {formula:Ba(As3Pt2)2,spaceGroup:C2/c,id:mp-14501} |
| RD_777224408469_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:P2_1,id:mp-775404} |
| RD_777225999421_000 | computation | Reference Data From Materials Project: {formula:Na3GePCO7,spaceGroup:P2_1/m,id:mp-768125} |
| RD_777226099727_000 | computation | Reference Data From Materials Project: {formula:Sc44Os7,spaceGroup:F-43m,id:mp-568623} |
| RD_777231421434_000 | computation | Reference Data From Materials Project: {formula:Ca(CoAs)2,spaceGroup:I4/mmm,id:mp-569298} |
| RD_777233392748_000 | computation | Reference Data From Materials Project: {formula:Li,spaceGroup:P4_132,id:mp-604313} |
| RD_777248604152_000 | computation | Reference Data From Materials Project: {formula:LiPH4NO3F,spaceGroup:P2_1/c,id:mp-720554} |
| RD_777252136488_000 | computation | Reference Data From Materials Project: {formula:Li3Sn(BO3)2,spaceGroup:P-1,id:mp-770286} |
| RD_777275725732_000 | computation | Reference Data From Materials Project: {formula:MgNiSb,spaceGroup:F-43m,id:mp-15778} |
| RD_777281648952_000 | computation | Reference Data From Materials Project: {formula:PmB3,spaceGroup:P6_3/mmc,id:mp-862984} |
| RD_777284138854_000 | computation | Reference Data From Materials Project: {formula:Rb3BP2,spaceGroup:C2/c,id:mp-9720} |
| RD_777287874034_000 | computation | U in AFLOW crystal prototype A_oC4_63_c (alpha-Uranium). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_777289008538_000 | computation | Reference Data From Materials Project: {formula:SmAgAu2,spaceGroup:Fm-3m,id:mp-867254} |
| RD_777292477412_000 | computation | Reference Data From Materials Project: {formula:V3Pt,spaceGroup:Pm-3m,id:mp-636331} |
| RD_777309994539_000 | computation | Reference Data From Materials Project: {formula:InPd2Au,spaceGroup:Fm-3m,id:mp-863724} |
| RD_777313429705_000 | computation | Reference Data From Materials Project: {formula:HN,spaceGroup:P-1,id:mp-684592} |
| RD_777335686724_000 | computation | Reference Data From Materials Project: {formula:LaAl,spaceGroup:Cmcm,id:mp-12684} |
| RD_777348637604_000 | computation | Reference Data From Materials Project: {formula:NaH4CNO2,spaceGroup:P2_1/c,id:mp-706281} |
| RD_777355796796_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pm-3n,id:mp-557024} |
| RD_777364058384_000 | computation | Reference Data From Materials Project: {formula:AlPt,spaceGroup:P2_13,id:mp-10904} |
| RD_777366751720_000 | computation | Reference Data From Materials Project: {formula:CsIn(PO3)4,spaceGroup:Pa3,id:mp-16464} |
| RD_777372420533_000 | computation | Reference Data From Materials Project: {formula:V3(HO4)2,spaceGroup:P2_1/c,id:mp-626872} |
| RD_777387184274_000 | computation | Reference Data From Materials Project: {formula:AgAsSe2,spaceGroup:R-3m,id:mp-4483} |
| RD_777392013464_000 | computation | Reference Data From Materials Project: {formula:Mg3Cr2(SiO4)3,spaceGroup:Ia-3d,id:mp-19581} |
| RD_777412553183_000 | computation | Reference Data From Materials Project: {formula:TiSiRu2,spaceGroup:Fm-3m,id:mp-865681} |
| RD_777414374873_000 | computation | Reference Data From Materials Project: {formula:Dy(CuGe)2,spaceGroup:I4/mmm,id:mp-22066} |
| RD_777414962289_000 | computation | Reference Data From Materials Project: {formula:GeClO2F5,spaceGroup:C222_1,id:mp-557432} |
| RD_777431913539_000 | computation | Reference Data From Materials Project: {formula:Li3VFe3O8,spaceGroup:C2/m,id:mp-762710} |
| RD_777458276911_000 | computation | Reference Data From Materials Project: {formula:TaAs,spaceGroup:I4_1md,id:mp-1936} |
| RD_777463198842_000 | computation | Reference Data From Materials Project: {formula:Si2Pd9,spaceGroup:Pmnb,id:mp-505071} |
| RD_777465369897_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_777472405171_000 | computation | Reference Data From Materials Project: {formula:BaVO3,spaceGroup:P-3m1,id:mp-19150} |
| RD_777478907470_000 | computation | Reference Data From Materials Project: {formula:SrV2P2(H4O7)2,spaceGroup:Cc,id:mp-744533} |
| RD_777486195910_000 | computation | Reference Data From Materials Project: {formula:Tm5NiPb3,spaceGroup:P6_3/mcm,id:mp-640391} |
| RD_777488090848_000 | computation | Reference Data From Materials Project: {formula:LaGa2,spaceGroup:P6/mmm,id:mp-19839} |
| RD_777492059951_000 | computation | Reference Data From Materials Project: {formula:DyB4,spaceGroup:P4/mbm,id:mp-2719} |
| RD_777495281166_000 | computation | Reference Data From Materials Project: {formula:YAl,spaceGroup:Pm-3m,id:mp-11229} |
| RD_777498525768_000 | computation | Reference Data From Materials Project: {formula:K2RbGdV2O8,spaceGroup:P-3m1,id:mp-25143} |
| RD_777504419103_000 | computation | Reference Data From Materials Project: {formula:AgSbTe2,spaceGroup:R-3m,id:mp-12360} |
| RD_777524947687_000 | computation | Reference Data From Materials Project: {formula:LiAlH16(CN)4,spaceGroup:I4_1,id:mp-698470} |
| RD_777526902670_000 | computation | Reference Data From Materials Project: {formula:H18PbC6S4N2O9,spaceGroup:P-1,id:mp-559034} |
| RD_777542476176_000 | computation | Reference Data From Materials Project: {formula:Tm2OsAu,spaceGroup:Fm-3m,id:mp-865369} |
| RD_777553340531_000 | computation | Reference Data From Materials Project: {formula:Na2NiO2,spaceGroup:Cmc2_1,id:mp-18765} |
| RD_777560193045_000 | computation | H in AFLOW crystal prototype A_hP4_194_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_777577253990_000 | computation | Reference Data From Materials Project: {formula:Fe2Te4H3ClO12,spaceGroup:P-1,id:mp-743878} |
| RD_777595356381_000 | computation | Reference Data From Materials Project: {formula:Nb5(SiCu)4,spaceGroup:I4/m,id:mp-13967} |
| RD_777604225985_000 | computation | Reference Data From Materials Project: {formula:Li5Ti(SiO4)2,spaceGroup:C2,id:mp-760462} |
| RD_777615744092_000 | computation | Reference Data From Materials Project: {formula:K3VH6C4O13,spaceGroup:P-1,id:mp-743964} |
| RD_777619010614_000 | computation | Reference Data From Materials Project: {formula:Li8B2O7,spaceGroup:P2_1/c,id:mp-768921} |
| RD_777627189252_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_777630421660_000 | computation | Reference Data From Materials Project: {formula:Pr2Ir2O7,spaceGroup:Fd-3m,id:mp-558448} |
| RD_777649117688_000 | computation | Reference Data From Materials Project: {formula:K3BiO4,spaceGroup:P-1,id:mp-30120} |
| RD_777688773515_000 | computation | Reference Data From Materials Project: {formula:NaBrO3,spaceGroup:P2_13,id:mp-23339} |
| RD_777688860653_000 | computation | Reference Data From Materials Project: {formula:SbPbClO2,spaceGroup:Cmcm,id:mp-23138} |
| RD_777701078982_000 | computation | Reference Data From Materials Project: {formula:LiVFeP2(HO5)2,spaceGroup:P-1,id:mp-765317} |
| RD_777722024378_000 | computation | Reference Data From Materials Project: {formula:Mn2VSi,spaceGroup:Fm-3m,id:mp-865026} |
| RD_777741511538_000 | computation | Reference Data From Materials Project: {formula:Sm2AgIr,spaceGroup:Fm-3m,id:mp-867868} |
| RD_777742505345_000 | computation | Reference Data From Materials Project: {formula:Cd(GaS2)2,spaceGroup:I-4,id:mp-4452} |
| RD_777756494795_000 | computation | Reference Data From Materials Project: {formula:Ta7Cu3O19,spaceGroup:P6_3/m,id:mp-28752} |
| RD_777757918934_000 | computation | Reference Data From Materials Project: {formula:YbNdSe3,spaceGroup:Cmcm,id:mp-11787} |
| RD_777759319720_000 | computation | Reference Data From Materials Project: {formula:Rb2S,spaceGroup:Fm-3m,id:mp-8041} |
| RD_777760966746_000 | computation | Reference Data From Materials Project: {formula:Na3SnPCO7,spaceGroup:P2_1/m,id:mp-754061} |
| RD_777791384694_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Fe(BO3)8,spaceGroup:P1,id:mp-779074} |
| RD_777791729972_000 | computation | Reference Data From Materials Project: {formula:WN2,spaceGroup:Pna2_1,id:mp-754628} |
| RD_777802676545_000 | computation | Reference Data From Materials Project: {formula:Nd4Se3N2,spaceGroup:C2/c,id:mp-30292} |
| RD_777811113478_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_777815773959_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:P2_1,id:mp-769540} |
| RD_777832744805_000 | computation | Reference Data From Materials Project: {formula:Np,spaceGroup:P4/nmm,id:mp-7098} |
| RD_777840980764_000 | computation | Reference Data From Materials Project: {formula:Zr5Ti7O24,spaceGroup:Pc,id:mp-761840} |
| RD_777856034900_000 | computation | Reference Data From Materials Project: {formula:TbSiPt,spaceGroup:Pmnb,id:mp-7124} |
| RD_777885066504_000 | computation | Reference Data From Materials Project: {formula:Zr5Ge3,spaceGroup:P6_3/mcm,id:mp-17706} |
| RD_777905998155_000 | computation | Reference Data From Materials Project: {formula:Li2V3F8,spaceGroup:R-3m,id:mp-778241} |
| RD_777914314659_000 | computation | Reference Data From Materials Project: {formula:CuHg3As2Br3,spaceGroup:C2/c,id:mp-571268} |
| RD_777918571332_000 | computation | Reference Data From Materials Project: {formula:SiH8(NF3)2,spaceGroup:P6_3mc,id:mp-759722} |
| RD_777946521780_000 | computation | Reference Data From Materials Project: {formula:HgO,spaceGroup:P3_121,id:mp-7826} |
| RD_777951602176_000 | computation | Reference Data From Materials Project: {formula:Fe2Ge,spaceGroup:P6_3/mmc,id:mp-20432} |
| RD_777962522536_000 | computation | Reference Data From Materials Project: {formula:Ti2PCl13,spaceGroup:Pmcn,id:mp-27921} |
| RD_777982281083_000 | computation | Reference Data From Materials Project: {formula:NaPr2RuO6,spaceGroup:P2_1/c,id:mp-542512} |
| RD_777988535643_000 | computation | Reference Data From Materials Project: {formula:Nb7S2I19,spaceGroup:P2_1/c,id:mp-583476} |
| RD_777989928376_000 | computation | Reference Data From Materials Project: {formula:BaSbPt,spaceGroup:P-6m2,id:mp-8606} |
| RD_777999958336_000 | computation | Reference Data From Materials Project: {formula:La2Cd17,spaceGroup:P6_3/mmc,id:mp-30489} |
| RD_778017878644_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:P2_12_12_1,id:mp-776629} |
| RD_778026978431_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_778029102152_000 | computation | Reference Data From Materials Project: {formula:NaTi2O3,spaceGroup:P-3m1,id:mp-754375} |
| RD_778030049276_000 | computation | Reference Data From Materials Project: {formula:Mn3Nb2ZnO9,spaceGroup:P3c1,id:mp-567090} |
| RD_778037918361_000 | computation | Reference Data From Materials Project: {formula:TiC,spaceGroup:Fm-3m,id:mp-631} |
| RD_778062658569_000 | computation | Reference Data From Materials Project: {formula:Ba8Nb7S24,spaceGroup:P2_1/c,id:mp-531036} |
| RD_778070834408_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(PO4)2,spaceGroup:P-3,id:mp-762553} |
| RD_778071375344_000 | computation | Reference Data From Materials Project: {formula:Nb3Rh,spaceGroup:Pm-3n,id:mp-1545} |
| RD_778073545944_000 | computation | Reference Data From Materials Project: {formula:Ba3NaIrO6,spaceGroup:R-3c,id:mp-9746} |
| RD_778126090450_000 | computation | Reference Data From Materials Project: {formula:LiNi2OF3,spaceGroup:P-3m1,id:mp-765808} |
| RD_778143303428_000 | computation | Reference Data From Materials Project: {formula:TiCl3,spaceGroup:R-3,id:mp-23275} |
| RD_778144234088_000 | computation | Reference Data From Materials Project: {formula:RbTl3,spaceGroup:P6_3/mmc,id:mp-867797} |
| RD_778191223215_000 | computation | Reference Data From Materials Project: {formula:Np(CoGe)2,spaceGroup:I4/mmm,id:mp-22125} |
| RD_778211616973_000 | computation | Reference Data From Materials Project: {formula:ZrSb2,spaceGroup:Pmnn,id:mp-979} |
| RD_778214134312_000 | computation | Reference Data From Materials Project: {formula:Ca2Cu(BrO)2,spaceGroup:I4/mmm,id:mp-545481} |
| RD_778220871789_000 | computation | Reference Data From Materials Project: {formula:Li2CrS4,spaceGroup:C2/m,id:mp-753833} |
| RD_778307806763_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)3,spaceGroup:P-1,id:mp-761648} |
| RD_778326528061_000 | computation | Reference Data From Materials Project: {formula:Li2WS4,spaceGroup:Pnma,id:mp-753968} |
| RD_778347885105_000 | computation | Reference Data From Materials Project: {formula:YTiGe,spaceGroup:I4/mmm,id:mp-10455} |
| RD_778351213934_000 | computation | Reference Data From Materials Project: {formula:Li9Co13O28,spaceGroup:P1,id:mp-762605} |
| RD_778390686475_000 | computation | Reference Data From Materials Project: {formula:AsC2S2(OF3)3,spaceGroup:Pnma,id:mp-558687} |
| RD_778417516951_000 | computation | Reference Data From Materials Project: {formula:Ti2C,spaceGroup:Fd-3m,id:mp-10721} |
| RD_778429773099_000 | computation | Reference Data From Materials Project: {formula:H6C2NO,spaceGroup:Pnmm,id:mp-601178} |
| RD_778441038254_000 | computation | Reference Data From Materials Project: {formula:Al2Pd,spaceGroup:Fm-3m,id:mp-16522} |
| RD_778446265502_000 | computation | Reference Data From Materials Project: {formula:Sr(ZnP)2,spaceGroup:P-3m1,id:mp-8276} |
| RD_778446507574_000 | computation | Reference Data From Materials Project: {formula:Sb,spaceGroup:Fm-3m,id:mp-10630} |
| RD_778447156248_000 | computation | Reference Data From Materials Project: {formula:Li2PdO3,spaceGroup:C2/m,id:mp-760483} |
| RD_778452424927_000 | computation | Reference Data From Materials Project: {formula:CuI,spaceGroup:P6_3mc,id:mp-569346} |
| RD_778452609175_000 | computation | Reference Data From Materials Project: {formula:Nb4CoSi,spaceGroup:P4/mcc,id:mp-10003} |
| RD_778467079334_000 | computation | Reference Data From Materials Project: {formula:PrCuS2,spaceGroup:P2_1/c,id:mp-16684} |
| RD_778470479768_000 | computation | Reference Data From Materials Project: {formula:LiScF4,spaceGroup:I4_1/a,id:mp-559598} |
| RD_778479042784_000 | computation | Reference Data From Materials Project: {formula:Na3ThP3O11,spaceGroup:P-1,id:mp-558272} |
| RD_778482571900_000 | computation | Reference Data From Materials Project: {formula:Zr3Hg,spaceGroup:Pm-3n,id:mp-1630} |
| RD_778509265421_000 | computation | Reference Data From Materials Project: {formula:Na2CuAs,spaceGroup:Cmcm,id:mp-15685} |
| RD_778516254902_000 | computation | Reference Data From Materials Project: {formula:Er2Co12P7,spaceGroup:P-6,id:mp-7788} |
| RD_778520722988_000 | computation | Reference Data From Materials Project: {formula:Li2Cu3(CO3)3,spaceGroup:Pm,id:mp-758178} |
| RD_778521613787_000 | computation | Reference Data From Materials Project: {formula:NaMnO4,spaceGroup:Pbnm,id:mp-780552} |
| RD_778527500246_000 | computation | Reference Data From Materials Project: {formula:La9(SbO)5,spaceGroup:P4/n,id:mp-542503} |
| RD_778544970621_000 | computation | Reference Data From Materials Project: {formula:LiZnBO3,spaceGroup:P1,id:mp-756912} |
| RD_778577489702_000 | computation | Reference Data From Materials Project: {formula:DyTaRu2,spaceGroup:Fm-3m,id:mp-865364} |
| RD_778584507800_000 | computation | Reference Data From Materials Project: {formula:LaTlAg2,spaceGroup:Fm-3m,id:mp-867817} |
| RD_778610506112_000 | computation | Reference Data From Materials Project: {formula:LiVFe(P2O7)2,spaceGroup:P1,id:mp-765188} |
| RD_778616343237_000 | computation | Reference Data From Materials Project: {formula:La3CI5,spaceGroup:P-1,id:mp-568591} |
| RD_778639534626_000 | computation | Reference Data From Materials Project: {formula:PrI2,spaceGroup:F-43m,id:mp-569673} |
| RD_778642118981_000 | computation | Reference Data From Materials Project: {formula:Ba2InBrO3,spaceGroup:P4/nmm,id:mp-555212} |
| RD_778661352018_000 | computation | Reference Data From Materials Project: {formula:LuPt3,spaceGroup:Pm-3m,id:mp-790} |
| RD_778675692531_000 | computation | Reference Data From Materials Project: {formula:ErRh5,spaceGroup:P6/mmm,id:mp-1805} |
| RD_778697443593_000 | computation | Reference Data From Materials Project: {formula:Rb2CoB12(H2O3)10,spaceGroup:P-1,id:mp-775575} |
| RD_778702312857_000 | computation | Reference Data From Materials Project: {formula:CdAs2(XeF5)4,spaceGroup:P2_12_12_1,id:mp-557926} |
| RD_778758072013_000 | computation | Reference Data From Materials Project: {formula:Ho6FeBi2,spaceGroup:P-62m,id:mp-30328} |
| RD_778787834291_000 | computation | Reference Data From Materials Project: {formula:Si3NCl9,spaceGroup:P-1,id:mp-676128} |
| RD_778795844775_000 | computation | Reference Data From Materials Project: {formula:TbBa2ReO6,spaceGroup:Fm-3m,id:mp-13931} |
| RD_778800858402_000 | computation | Reference Data From Materials Project: {formula:Mn2Ni3Sb(PO4)6,spaceGroup:R3,id:mp-776834} |
| RD_778826499950_000 | computation | Reference Data From Materials Project: {formula:Li3MnCr3O8,spaceGroup:C2/m,id:mp-780588} |
| RD_778828445714_000 | computation | Reference Data From Materials Project: {formula:Rb2MnBr4,spaceGroup:I4/mmm,id:mp-27263} |
| RD_778829357849_000 | computation | Reference Data From Materials Project: {formula:Ba2Sb2O5,spaceGroup:Pbnm,id:mp-765493} |
| RD_778833877421_000 | computation | Reference Data From Materials Project: {formula:Rb2S2O7,spaceGroup:C2/c,id:mp-752728} |
| RD_778835858796_000 | computation | Reference Data From Materials Project: {formula:Na(FeO2)2,spaceGroup:Pnam,id:mp-764628} |
| RD_778856247452_000 | computation | Reference Data From Materials Project: {formula:Dy2Zr2O7,spaceGroup:Fd-3m,id:mp-754302} |
| RD_778856602990_000 | computation | Reference Data From Materials Project: {formula:ScCdHg2,spaceGroup:Fm-3m,id:mp-867263} |
| RD_778863740824_000 | computation | Reference Data From Materials Project: {formula:Ho3AlC,spaceGroup:Pm-3m,id:mp-29677} |
| RD_778911353687_000 | computation | Reference Data From Materials Project: {formula:Mn2Sb,spaceGroup:P6_3/mmc,id:mp-6912} |
| RD_778930028850_000 | computation | Reference Data From Materials Project: {formula:Cs2Sn(H2N)6,spaceGroup:P-3,id:mp-505233} |
| RD_778930289609_000 | computation | Reference Data From Materials Project: {formula:LiCoP2O7,spaceGroup:P-1,id:mp-31555} |
| RD_778931306281_000 | computation | Reference Data From Materials Project: {formula:TiFeO3,spaceGroup:R3c,id:mp-19270} |
| RD_778932943886_000 | computation | Reference Data From Materials Project: {formula:Ce(GeIr)2,spaceGroup:P4/nmm,id:mp-510315} |
| RD_778938835352_000 | computation | Reference Data From Materials Project: {formula:FePSe3,spaceGroup:R-3,id:mp-2928} |
| RD_778967106366_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:P1,id:mp-868014} |
| RD_779002744375_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P622,id:mp-555355} |
| RD_779014724080_000 | computation | Reference Data From Materials Project: {formula:Ti3Co2Te(PO4)6,spaceGroup:R3,id:mp-776675} |
| RD_779063643909_000 | computation | Reference Data From Materials Project: {formula:Li2MnP2O7,spaceGroup:P1,id:mp-31953} |
| RD_779071657978_000 | computation | Reference Data From Materials Project: {formula:HfMo2,spaceGroup:Fd-3m,id:mp-2363} |
| RD_779107028943_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P6_3mc,id:mp-28248} |
| RD_779107422164_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(PO4)3,spaceGroup:R-3,id:mp-775012} |
| RD_779133995059_000 | computation | Reference Data From Materials Project: {formula:TlBrO4,spaceGroup:Pmcn,id:mp-23404} |
| RD_779139219683_000 | computation | Reference Data From Materials Project: {formula:Th2Co7,spaceGroup:P6_3/mmc,id:mp-680606} |
| RD_779140575686_000 | computation | Reference Data From Materials Project: {formula:Pm2NiRh,spaceGroup:Fm-3m,id:mp-863714} |
| RD_779153140064_000 | computation | Reference Data From Materials Project: {formula:UCr2O6,spaceGroup:P-31m,id:mp-24906} |
| RD_779160336402_000 | computation | Reference Data From Materials Project: {formula:SmSnF7,spaceGroup:P2_1/c,id:mp-17418} |
| RD_779166175585_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-761500} |
| RD_779204289713_000 | computation | Reference Data From Materials Project: {formula:PaNi2Sn,spaceGroup:Fm-3m,id:mp-861995} |
| RD_779222897002_000 | computation | Reference Data From Materials Project: {formula:V3Ni,spaceGroup:Pm-3n,id:mp-7226} |
| RD_779241649968_000 | computation | Reference Data From Materials Project: {formula:BaSbAu,spaceGroup:P6_3/mmc,id:mp-568895} |
| RD_779246282334_000 | computation | Reference Data From Materials Project: {formula:Na9Zr8Si4(P4O23)2,spaceGroup:P1,id:mp-720989} |
| RD_779275926374_000 | computation | Reference Data From Materials Project: {formula:Li4V3CrO8,spaceGroup:P-1,id:mp-769628} |
| RD_779285898175_000 | computation | Reference Data From Materials Project: {formula:Er5Mg24,spaceGroup:I-43m,id:mp-2218} |
| RD_779293783515_000 | computation | Reference Data From Materials Project: {formula:Bi13O20,spaceGroup:I23,id:mp-32597} |
| RD_779298694075_000 | computation | CSi in AFLOW crystal prototype AB_hR10_160_5a_5a (Moissanite-15R). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_779304031951_000 | computation | Reference Data From Materials Project: {formula:MnHgC4(SN)4,spaceGroup:I-4,id:mp-541914} |
| RD_779309107656_000 | computation | Reference Data From Materials Project: {formula:MgSO3,spaceGroup:P2_1/c,id:mp-769322} |
| RD_779316352056_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P6_3,id:mp-762681} |
| RD_779329181573_000 | computation | Reference Data From Materials Project: {formula:Li2Fe5(PO4)4,spaceGroup:P-1,id:mp-540431} |
| RD_779345047379_000 | computation | Reference Data From Materials Project: {formula:Mn3(P2O7)2,spaceGroup:P-1,id:mp-706469} |
| RD_779360413844_000 | computation | Reference Data From Materials Project: {formula:NaCa2LuSi2O7F2,spaceGroup:P1,id:mp-720948} |
| RD_779363053706_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3SbO8,spaceGroup:P31c,id:mp-763186} |
| RD_779367172600_000 | computation | Reference Data From Materials Project: {formula:CaCoP2O7,spaceGroup:P-1,id:mp-18776} |
| RD_779383269922_000 | computation | Reference Data From Materials Project: {formula:CeGaO3,spaceGroup:Pm-3m,id:mp-22540} |
| RD_779385338239_000 | computation | Reference Data From Materials Project: {formula:ScAl3,spaceGroup:Pm-3m,id:mp-2121} |
| RD_779390768938_000 | computation | Reference Data From Materials Project: {formula:TaSi2H35(C3N)4,spaceGroup:P-1,id:mp-570584} |
| RD_779393169166_000 | computation | Reference Data From Materials Project: {formula:Ba5Sb3,spaceGroup:P6_3/mcm,id:mp-9909} |
| RD_779399658977_000 | computation | Reference Data From Materials Project: {formula:ErNi5,spaceGroup:P6/mmm,id:mp-853} |
| RD_779421924606_000 | computation | Reference Data From Materials Project: {formula:Cs2CO3,spaceGroup:P2_1/c,id:mp-866628} |
| RD_779426688905_000 | computation | Reference Data From Materials Project: {formula:Na2FeO3,spaceGroup:Cc,id:mp-764467} |
| RD_779461725608_000 | computation | Reference Data From Materials Project: {formula:Pr,spaceGroup:Im-3m,id:mp-63} |
| RD_779463183937_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_779484011390_000 | computation | CaMg in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_779497682020_000 | computation | Reference Data From Materials Project: {formula:Yb2TeO2,spaceGroup:P-3m1,id:mp-755666} |
| RD_779511779699_000 | computation | Reference Data From Materials Project: {formula:LaN,spaceGroup:Pm-3m,id:mp-13132} |
| RD_779513838201_000 | computation | Reference Data From Materials Project: {formula:FeO2,spaceGroup:I4_1/amd,id:mp-714904} |
| RD_779523103900_000 | computation | Reference Data From Materials Project: {formula:ErCdCu4,spaceGroup:F-43m,id:mp-12008} |
| RD_779528252284_000 | computation | Reference Data From Materials Project: {formula:CoNi(PO3)4,spaceGroup:C2/c,id:mp-549033} |
| RD_779528279041_000 | computation | Ce 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_779531122034_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)3,spaceGroup:P2_1/c,id:mp-776889} |
| RD_779531600264_000 | computation | Reference Data From Materials Project: {formula:LiMn3(BO3)3,spaceGroup:P-1,id:mp-780123} |
| RD_779541232899_000 | computation | Reference Data From Materials Project: {formula:Ho2(SeO4)3,spaceGroup:C2/c,id:mp-772610} |
| RD_779549079984_000 | computation | Reference Data From Materials Project: {formula:BaMn3O6,spaceGroup:C2/m,id:mp-31984} |
| RD_779554680762_000 | computation | Reference Data From Materials Project: {formula:CoP6(WO8)3,spaceGroup:R3,id:mp-774466} |
| RD_779560137667_000 | computation | Reference Data From Materials Project: {formula:MgSc,spaceGroup:Pm-3m,id:mp-1174} |
| RD_779561662758_000 | computation | Reference Data From Materials Project: {formula:Nb20(O13F7)3,spaceGroup:Pmmm,id:mp-685445} |
| RD_779562093137_000 | computation | Reference Data From Materials Project: {formula:Hf5Ga3,spaceGroup:P6_3/mcm,id:mp-22337} |
| RD_779577743766_000 | computation | Reference Data From Materials Project: {formula:LuH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-540955} |
| RD_779578061326_000 | computation | Reference Data From Materials Project: {formula:Sc(BC)2,spaceGroup:Pmcb,id:mp-27693} |
| RD_779583016316_000 | computation | Reference Data From Materials Project: {formula:Si3Pt2,spaceGroup:P6_3/mmc,id:mp-10744} |
| RD_779595463032_000 | computation | Reference Data From Materials Project: {formula:Na5AlP2(O4F)2,spaceGroup:P-3,id:mp-555488} |
| RD_779610015167_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_779614169165_000 | computation | Reference Data From Materials Project: {formula:Tb2ZnNi2,spaceGroup:Immm,id:mp-13535} |
| RD_779618308811_000 | computation | Reference Data From Materials Project: {formula:P(H3C)3,spaceGroup:Pnma,id:mp-762352} |
| RD_779625169697_000 | computation | Reference Data From Materials Project: {formula:BaHIO,spaceGroup:Pnma,id:mp-643384} |
| RD_779645387284_000 | computation | Reference Data From Materials Project: {formula:Cd(RhO2)2,spaceGroup:Fd-3m,id:mp-14100} |
| RD_779662392291_000 | computation | Reference Data From Materials Project: {formula:TmNiC2,spaceGroup:C2mm,id:mp-4037} |
| RD_779681138036_000 | computation | Reference Data From Materials Project: {formula:ThMn2,spaceGroup:P6_3/mmc,id:mp-12748} |
| RD_779693498521_000 | computation | OSi in AFLOW crystal prototype A2B_tI24_82_2g_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': 0} |
| RD_779727120558_000 | computation | Reference Data From Materials Project: {formula:BaLaI4,spaceGroup:C2/c,id:mp-30111} |
| RD_779731583917_000 | computation | Reference Data From Materials Project: {formula:ScMnSi,spaceGroup:P-62m,id:mp-9550} |
| RD_779739577500_000 | computation | Reference Data From Materials Project: {formula:Ba4Nd2Cd3Se10,spaceGroup:Cmc2_1,id:mp-10409} |
| RD_779746547181_000 | computation | Reference Data From Materials Project: {formula:TaCr2,spaceGroup:Fd-3m,id:mp-2385} |
| RD_779751412521_000 | computation | Reference Data From Materials Project: {formula:Pr2Ni7P4,spaceGroup:Pmn2_1,id:mp-505805} |
| RD_779752099191_000 | computation | Reference Data From Materials Project: {formula:K2TiCl6,spaceGroup:Fm-3m,id:mp-27839} |
| RD_779756080865_000 | computation | Reference Data From Materials Project: {formula:SrCu3(RuO3)4,spaceGroup:Im3,id:mp-636476} |
| RD_779771660553_000 | computation | Reference Data From Materials Project: {formula:CrFe2C10(Se2O5)2,spaceGroup:P2_1/c,id:mp-652318} |
| RD_779782719772_000 | computation | Reference Data From Materials Project: {formula:Li3NbS4,spaceGroup:P-43m,id:mp-755309} |
| RD_779784330680_000 | computation | MnSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_779812801297_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-781616} |
| RD_779851257176_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P-1,id:mp-775559} |
| RD_779859357761_000 | computation | Reference Data From Materials Project: {formula:Li10Pb3,spaceGroup:P-43m,id:mp-504760} |
| RD_779860458940_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P31c,id:mp-761332} |
| RD_779867961898_000 | computation | Reference Data From Materials Project: {formula:ZrMo3,spaceGroup:Pm-3n,id:mp-30790} |
| RD_779894547989_000 | computation | Reference Data From Materials Project: {formula:P4S9,spaceGroup:Ia3,id:mp-579224} |
| RD_779898592317_000 | computation | Reference Data From Materials Project: {formula:MgZn5,spaceGroup:C2/m,id:mp-580931} |
| RD_779924425584_000 | computation | Reference Data From Materials Project: {formula:LiVTeO5,spaceGroup:Pnma,id:mp-775216} |
| RD_779935818746_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_779947168865_000 | computation | Reference Data From Materials Project: {formula:Li2CuSb,spaceGroup:F-43m,id:mp-15988} |
| RD_779989475409_000 | computation | Reference Data From Materials Project: {formula:Mg(HO)2,spaceGroup:P-3m1,id:mp-30247} |
| RD_780003796567_000 | computation | Reference Data From Materials Project: {formula:K10In5Sb9,spaceGroup:P2_1/c,id:mp-582813} |
| RD_780012222406_000 | computation | Reference Data From Materials Project: {formula:Nb2Se,spaceGroup:C2/m,id:mp-27793} |
| RD_780032611289_000 | computation | AgO in AFLOW crystal prototype AB_mC8_15_a_e (CuO, ICSD #92368). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_780037220577_000 | computation | Reference Data From Materials Project: {formula:K4CuP6(H4O11)2,spaceGroup:P2_1/c,id:mp-723175} |
| RD_780041476078_000 | computation | Reference Data From Materials Project: {formula:Li3P3WO11,spaceGroup:P-1,id:mp-763411} |
| RD_780056783488_000 | computation | Reference Data From Materials Project: {formula:Ba3W2O9,spaceGroup:R-3c,id:mp-18867} |
| RD_780064604578_000 | computation | Reference Data From Materials Project: {formula:CeGaNi,spaceGroup:P-62m,id:mp-31492} |
| RD_780073124642_000 | computation | CsF 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_780085932737_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P6_222,id:mp-761467} |
| RD_780090463720_000 | computation | Reference Data From Materials Project: {formula:Th(GeOs)2,spaceGroup:I4/mmm,id:mp-571000} |
| RD_780109887539_000 | computation | Reference Data From Materials Project: {formula:BaLi2Si,spaceGroup:Pmnm,id:mp-27454} |
| RD_780110771740_000 | computation | Reference Data From Materials Project: {formula:AlP(H2O3)2,spaceGroup:P2_1/c,id:mp-24398} |
| RD_780158618568_000 | computation | Reference Data From Materials Project: {formula:UN,spaceGroup:Fm-3m,id:mp-1865} |
| RD_780180408021_000 | computation | Reference Data From Materials Project: {formula:Cs2Li2SiO4,spaceGroup:P-1,id:mp-504849} |
| RD_780202086303_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P4_12_12,id:mp-764025} |
| RD_780213559408_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_442831415423_000 and ClusterEnergyAndForces_5atom_Si__TE_442831415423_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_780225429387_000 | computation | Reference Data From Materials Project: {formula:Be2IrPd,spaceGroup:Fm-3m,id:mp-865003} |
| RD_780231235419_000 | computation | Reference Data From Materials Project: {formula:Li2Se,spaceGroup:Fm-3m,id:mp-2286} |
| RD_780235364252_000 | computation | AlTi 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_780284029810_000 | computation | Reference Data From Materials Project: {formula:Nb3SnS6,spaceGroup:P6_3/mcm,id:mp-9407} |
| RD_780285265030_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-776245} |
| RD_780340613948_000 | computation | Reference Data From Materials Project: {formula:NbCrW,spaceGroup:F-43m,id:mp-631452} |
| RD_780344771382_000 | computation | Reference Data From Materials Project: {formula:NaCoO2,spaceGroup:Pmnm,id:mp-775845} |
| RD_780358702092_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3NiO8,spaceGroup:R-3m,id:mp-773235} |
| RD_780364700977_000 | computation | Reference Data From Materials Project: {formula:Li3Sn2(PO4)3,spaceGroup:P2_1/c,id:mp-26701} |
| RD_780365002045_000 | computation | Reference Data From Materials Project: {formula:Li32Ti13Cr3O48,spaceGroup:P1,id:mp-777982} |
| RD_780369980718_000 | computation | Reference Data From Materials Project: {formula:BaCu(SeO3)2,spaceGroup:P2_1/c,id:mp-555570} |
| RD_780373779580_000 | computation | Reference Data From Materials Project: {formula:Sb4F15,spaceGroup:Pbc2_1,id:mp-28180} |
| RD_780378245245_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_780391217217_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(PO4)3,spaceGroup:C2/c,id:mp-585226} |
| RD_780403100388_000 | computation | Reference Data From Materials Project: {formula:V(PO3)3,spaceGroup:P2_12_12_1,id:mp-767740} |
| RD_780405258143_000 | computation | Reference Data From Materials Project: {formula:Sm2AgIr,spaceGroup:Fm-3m,id:mp-867868} |
| RD_780408653066_000 | computation | Reference Data From Materials Project: {formula:La2Zr2O7,spaceGroup:Fd-3m,id:mp-557453} |
| RD_780437674512_000 | computation | Reference Data From Materials Project: {formula:EuCuSb,spaceGroup:P6_3/mmc,id:mp-22292} |
| RD_780439218944_000 | computation | Reference Data From Materials Project: {formula:Er2CdS4,spaceGroup:R3m,id:mp-532059} |
| RD_780449543648_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_780469660373_000 | computation | Reference Data From Materials Project: {formula:Li3MnBAsO7,spaceGroup:P2_1/m,id:mp-771436} |
| RD_780481049849_000 | computation | Reference Data From Materials Project: {formula:NdAg2,spaceGroup:P6/mmm,id:mp-567891} |
| RD_780494806796_000 | computation | Reference Data From Materials Project: {formula:Ti2N2O,spaceGroup:P1,id:mp-776278} |
| RD_780505700054_000 | computation | Reference Data From Materials Project: {formula:SBr,spaceGroup:Cc2e,id:mp-28099} |
| RD_780513330602_000 | computation | Reference Data From Materials Project: {formula:Al12Tc,spaceGroup:Im3,id:mp-16719} |
| RD_780514339765_000 | computation | AgO in AFLOW crystal prototype AB_mC8_15_a_e (CuO, ICSD #92368). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_780547248517_000 | computation | Reference Data From Materials Project: {formula:BaAlBO3F2,spaceGroup:P-62c,id:mp-558491} |
| RD_780547707305_000 | computation | Reference Data From Materials Project: {formula:Li2AgSb,spaceGroup:F-43m,id:mp-16238} |
| RD_780555797983_000 | computation | Reference Data From Materials Project: {formula:Mn3VCr2(PO4)6,spaceGroup:R3,id:mp-765402} |
| RD_780568305409_000 | computation | Reference Data From Materials Project: {formula:KZr2Nb,spaceGroup:Fm-3m,id:mp-631345} |
| RD_780584101130_000 | computation | Reference Data From Materials Project: {formula:Ho2RuPd,spaceGroup:Fm-3m,id:mp-861941} |
| RD_780605463447_000 | computation | Reference Data From Materials Project: {formula:Mn2P2O7,spaceGroup:P2_1/c,id:mp-770261} |
| RD_780647288635_000 | computation | Reference Data From Materials Project: {formula:SbSCl9,spaceGroup:R-3m,id:mp-28772} |
| RD_780650278034_000 | computation | Reference Data From Materials Project: {formula:TaTi9Al3Zn23O48,spaceGroup:P1,id:mp-695545} |
| RD_780660061986_000 | computation | Reference Data From Materials Project: {formula:PrAu,spaceGroup:Pm-3m,id:mp-11255} |
| RD_780683358476_000 | computation | Reference Data From Materials Project: {formula:Na4V2C4SO16,spaceGroup:F222,id:mp-769532} |
| RD_780685883377_000 | computation | Reference Data From Materials Project: {formula:BeInSi2,spaceGroup:F-43m,id:mp-631467} |
| RD_780690308030_000 | computation | Reference Data From Materials Project: {formula:Cu6PbO8,spaceGroup:Immm,id:mp-676499} |
| RD_780698335252_000 | computation | Reference Data From Materials Project: {formula:CeAl3Pd2,spaceGroup:P6/mmm,id:mp-4785} |
| RD_780713670010_000 | computation | Reference Data From Materials Project: {formula:Sr2UNiO6,spaceGroup:P2_1/c,id:mp-566457} |
| RD_780722204175_000 | computation | Reference Data From Materials Project: {formula:KNaLaNbO5,spaceGroup:P4/nmm,id:mp-10942} |
| RD_780724049600_000 | computation | Reference Data From Materials Project: {formula:CrSiH12(OF)6,spaceGroup:R-3,id:mp-39540} |
| RD_780739038494_000 | computation | Reference Data From Materials Project: {formula:YbNaAu2,spaceGroup:Fm-3m,id:mp-865849} |
| RD_780745066223_000 | computation | Reference Data From Materials Project: {formula:Nd3Se4,spaceGroup:I-43d,id:mp-568098} |
| RD_780745218600_000 | computation | Reference Data From Materials Project: {formula:Rb2Cd2(SO4)3,spaceGroup:P2_1,id:mp-680460} |
| RD_780756906171_000 | computation | Reference Data From Materials Project: {formula:Tc3Ni,spaceGroup:P6_3/mmc,id:mp-867357} |
| RD_780757409453_000 | computation | Reference Data From Materials Project: {formula:Nd2(Zn2Ge)3,spaceGroup:P-62m,id:mp-11667} |
| RD_780766716407_000 | computation | Reference Data From Materials Project: {formula:FeS2,spaceGroup:Pmnn,id:mp-1522} |
| RD_780785303150_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Mn3Nb3O16,spaceGroup:Cm,id:mp-762518} |
| RD_780798128030_000 | computation | FeSi in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_780806735690_000 | computation | Reference Data From Materials Project: {formula:Tm2(WO4)3,spaceGroup:P2_1/c,id:mp-773398} |
| RD_780820643377_000 | computation | Reference Data From Materials Project: {formula:K5As2Au,spaceGroup:P6_3/mmc,id:mp-8683} |
| RD_780826483493_000 | computation | Reference Data From Materials Project: {formula:MnCo3O8,spaceGroup:P4_332,id:mp-868843} |
| RD_780858945273_000 | computation | Reference Data From Materials Project: {formula:MnVH4O2F5,spaceGroup:Ibmm,id:mp-541496} |
| RD_780883487421_000 | computation | Reference Data From Materials Project: {formula:EuK(MoO4)2,spaceGroup:P-1,id:mp-566325} |
| RD_780886122084_000 | computation | Reference Data From Materials Project: {formula:Yb6Cl13,spaceGroup:P-1,id:mp-722729} |
| RD_780891045349_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_780900062316_000 | computation | Reference Data From Materials Project: {formula:LiSn2(PO4)3,spaceGroup:Pc2_1n,id:mp-760231} |
| RD_780903753094_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_780911487838_000 | computation | Reference Data From Materials Project: {formula:Pr3Nb(Cl3O2)2,spaceGroup:P6_3/m,id:mp-560873} |
| RD_780934441868_000 | computation | Reference Data From Materials Project: {formula:Na2FeSiCO7,spaceGroup:P2_1/m,id:mp-772576} |
| RD_780943169721_000 | computation | Reference Data From Materials Project: {formula:EuAsAu,spaceGroup:P6_3/mmc,id:mp-19729} |
| RD_780944670870_000 | computation | Reference Data From Materials Project: {formula:ErCuAs2,spaceGroup:P4/nmm,id:mp-10993} |
| RD_780965393713_000 | computation | Reference Data From Materials Project: {formula:EuZn,spaceGroup:Pm-3m,id:mp-1261} |
| RD_780974262926_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_780977468362_000 | computation | Reference Data From Materials Project: {formula:HoCdPt2,spaceGroup:Fm-3m,id:mp-864673} |
| RD_780990808830_000 | computation | Reference Data From Materials Project: {formula:SrZnP2O7,spaceGroup:P2_1/c,id:mp-558616} |