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_520925338617_000 | computation | HgTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_520984475908_000 | computation | Reference Data From Materials Project: {formula:Y(BC)2,spaceGroup:P4_2/mmc,id:mp-15955} |
| RD_520995102692_000 | computation | Reference Data From Materials Project: {formula:LaIr5,spaceGroup:P6/mmm,id:mp-1384} |
| RD_520996995973_000 | computation | Reference Data From Materials Project: {formula:Ne,spaceGroup:Fm-3m,id:mp-111} |
| RD_520998346581_000 | computation | Reference Data From Materials Project: {formula:ErS2,spaceGroup:Fd-3m,id:mp-16331} |
| RD_521019187230_000 | computation | Reference Data From Materials Project: {formula:ReRu3,spaceGroup:P6_3/mmc,id:mp-862630} |
| RD_521024127990_000 | computation | Reference Data From Materials Project: {formula:TbInCu2,spaceGroup:Fm-3m,id:mp-22685} |
| RD_521041886315_000 | computation | Reference Data From Materials Project: {formula:Te3As2,spaceGroup:R-3m,id:mp-9897} |
| RD_521086213624_000 | computation | Reference Data From Materials Project: {formula:YbGdRh2,spaceGroup:Fm-3m,id:mp-865764} |
| RD_521095008124_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_521095454868_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:P6_3mc,id:mp-756587} |
| RD_521115353841_000 | computation | Reference Data From Materials Project: {formula:Na3YCl6,spaceGroup:P2_1/c,id:mp-31362} |
| RD_521126057148_000 | computation | Reference Data From Materials Project: {formula:TaInS2,spaceGroup:P-6m2,id:mp-22332} |
| RD_521137526412_000 | computation | Reference Data From Materials Project: {formula:Mn3FeNi2(PO4)6,spaceGroup:R3,id:mp-771527} |
| RD_521139369631_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_521141883904_000 | computation | Reference Data From Materials Project: {formula:ErGe2Ir,spaceGroup:Immm,id:mp-18606} |
| RD_521148586454_000 | computation | Reference Data From Materials Project: {formula:NbH12C4NO13,spaceGroup:P2_1/m,id:mp-600238} |
| RD_521159943115_000 | computation | Reference Data From Materials Project: {formula:Li3Cr13Ni3(SO4)24,spaceGroup:P1,id:mp-743984} |
| RD_521164637237_000 | computation | Reference Data From Materials Project: {formula:TbAg,spaceGroup:Pm-3m,id:mp-2268} |
| RD_521167153473_000 | computation | Reference Data From Materials Project: {formula:Ba3P2,spaceGroup:I-42d,id:mp-32606} |
| RD_521174733490_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764116} |
| RD_521184823337_000 | computation | Reference Data From Materials Project: {formula:Li2SiNiO4,spaceGroup:P3_1,id:mp-767337} |
| RD_521186658224_000 | computation | Reference Data From Materials Project: {formula:ZnTe,spaceGroup:F-43m,id:mp-2176} |
| RD_521188780808_000 | computation | Reference Data From Materials Project: {formula:Ba2CaI6,spaceGroup:Pbcn,id:mp-766340} |
| RD_521229914299_000 | computation | Reference Data From Materials Project: {formula:NaSrRe2,spaceGroup:Fm-3m,id:mp-631534} |
| RD_521284371154_000 | computation | Reference Data From Materials Project: {formula:CaCd2,spaceGroup:P6_3/mmc,id:mp-1078} |
| RD_521311449451_000 | computation | Reference Data From Materials Project: {formula:LiCoP2O7,spaceGroup:P2_1/c,id:mp-705301} |
| RD_521327636438_000 | computation | Reference Data From Materials Project: {formula:TaTlO3,spaceGroup:Fd-3m,id:mp-756933} |
| RD_521336966008_000 | computation | Reference Data From Materials Project: {formula:KNb(CuSe2)2,spaceGroup:Cc2m,id:mp-6599} |
| RD_521345578143_000 | computation | Reference Data From Materials Project: {formula:Sr5Cr3O12F,spaceGroup:P6_3/m,id:mp-18859} |
| RD_521346944434_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_521352914419_000 | computation | Reference Data From Materials Project: {formula:La2(SiO3)3,spaceGroup:P6_3/m,id:mp-756888} |
| RD_521357538424_000 | computation | Reference Data From Materials Project: {formula:Sr4Nb2O9,spaceGroup:P1,id:mp-676684} |
| RD_521375860294_000 | computation | Reference Data From Materials Project: {formula:Li4Ni3P4O15,spaceGroup:Pna2_1,id:mp-540518} |
| RD_521387326299_000 | computation | Reference Data From Materials Project: {formula:LiVF3,spaceGroup:R-3,id:mp-765545} |
| RD_521411531690_000 | computation | Reference Data From Materials Project: {formula:K2ZnN12,spaceGroup:Pcab,id:mp-574148} |
| RD_521415395453_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:P-1,id:mp-778289} |
| RD_521439002123_000 | computation | Reference Data From Materials Project: {formula:TbPO4,spaceGroup:I4_1/amd,id:mp-4340} |
| RD_521474652076_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(BO3)2,spaceGroup:P2_1/c,id:mp-767828} |
| RD_521479689020_000 | computation | Reference Data From Materials Project: {formula:Y12Ni6Pb,spaceGroup:Im3,id:mp-600480} |
| RD_521480755219_000 | computation | Reference Data From Materials Project: {formula:BaLiF3,spaceGroup:Pm-3m,id:mp-10250} |
| RD_521495162774_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3CoO8,spaceGroup:P-1,id:mp-770264} |
| RD_521512038296_000 | computation | Reference Data From Materials Project: {formula:LiCuBO3,spaceGroup:P-1,id:mp-753416} |
| RD_521512152424_000 | computation | CuTi 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_521515059564_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_521536795255_000 | computation | Reference Data From Materials Project: {formula:LiSc2Pt,spaceGroup:Fm-3m,id:mp-865444} |
| RD_521545226779_000 | computation | Reference Data From Materials Project: {formula:Eu4Al2O9,spaceGroup:P2_1/c,id:mp-582606} |
| RD_521579855311_000 | computation | Reference Data From Materials Project: {formula:UGeO4,spaceGroup:I4_1/a,id:mp-7567} |
| RD_521602780399_000 | computation | Reference Data From Materials Project: {formula:K2Se,spaceGroup:Fm-3m,id:mp-8426} |
| RD_521621036943_000 | computation | Reference Data From Materials Project: {formula:Ca(InTe2)2,spaceGroup:I422,id:mp-677072} |
| RD_521624459678_000 | computation | Reference Data From Materials Project: {formula:K4Ti3Ni(PO4)6,spaceGroup:P2_1,id:mp-698691} |
| RD_521645279301_000 | computation | Reference Data From Materials Project: {formula:NaNiCSO7,spaceGroup:P2_1,id:mp-865133} |
| RD_521653130955_000 | computation | Reference Data From Materials Project: {formula:LiMn3(BO3)3,spaceGroup:P-1,id:mp-780320} |
| RD_521654136872_000 | computation | Reference Data From Materials Project: {formula:NiS2,spaceGroup:P6_3/mmc,id:mp-849079} |
| RD_521670057479_000 | computation | Reference Data From Materials Project: {formula:SrZn,spaceGroup:Pmcn,id:mp-12724} |
| RD_521670462215_000 | computation | Reference Data From Materials Project: {formula:Ba20As13,spaceGroup:F2dd,id:mp-685008} |
| RD_521676907607_000 | computation | Reference Data From Materials Project: {formula:Li5V3(CoO5)2,spaceGroup:P-1,id:mp-761605} |
| RD_521681353134_000 | computation | Reference Data From Materials Project: {formula:Li7Cr4P9O32,spaceGroup:P-42_1c,id:mp-504389} |
| RD_521710780966_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(PO4)3,spaceGroup:C2/c,id:mp-778864} |
| RD_521742903896_000 | computation | Reference Data From Materials Project: {formula:BaCaSn,spaceGroup:Pmnb,id:mp-11265} |
| RD_521751694083_000 | computation | Reference Data From Materials Project: {formula:TmAg3,spaceGroup:Pm-3m,id:mp-30360} |
| RD_521761095779_000 | computation | Li 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_521771971702_000 | computation | Reference Data From Materials Project: {formula:MnSbRh,spaceGroup:F-43m,id:mp-4846} |
| RD_521791689609_000 | computation | Reference Data From Materials Project: {formula:Fe(HO)2,spaceGroup:C2,id:mp-626689} |
| RD_521792536780_000 | computation | Reference Data From Materials Project: {formula:PdSe2O5,spaceGroup:C2/c,id:mp-4649} |
| RD_521818530911_000 | computation | Reference Data From Materials Project: {formula:Ge2C2(SF2)3,spaceGroup:Fd-3m,id:mp-541145} |
| RD_521824096092_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:I4_1/a,id:mp-776710} |
| RD_521843954240_000 | computation | Reference Data From Materials Project: {formula:Yb2Co12P7,spaceGroup:P-6,id:mp-567602} |
| RD_521856755455_000 | computation | Reference Data From Materials Project: {formula:CaLa3Mn4O12,spaceGroup:R-3c,id:mp-694892} |
| RD_521869082344_000 | computation | Reference Data From Materials Project: {formula:Zr(TeCl)6,spaceGroup:Pcam,id:mp-31304} |
| RD_521874908156_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_521884383417_000 | computation | Reference Data From Materials Project: {formula:Pr2CBr,spaceGroup:P6_3/mmc,id:mp-568066} |
| RD_521897122290_000 | computation | Reference Data From Materials Project: {formula:H3Ru3Rh(CO)12,spaceGroup:P-1,id:mp-731160} |
| RD_521918690821_000 | computation | Reference Data From Materials Project: {formula:AlH3NCl3,spaceGroup:Pbca,id:mp-759356} |
| RD_521926063994_000 | computation | Reference Data From Materials Project: {formula:Sr2Nb5O9,spaceGroup:P4/mmm,id:mp-22772} |
| RD_521937841826_000 | computation | Reference Data From Materials Project: {formula:EuInAu2,spaceGroup:Fm-3m,id:mp-866021} |
| RD_521981406799_000 | computation | Reference Data From Materials Project: {formula:Cs2SbCl6,spaceGroup:I4_1/amd,id:mp-615833} |
| RD_522032886376_000 | computation | Reference Data From Materials Project: {formula:Ta2NbRu,spaceGroup:Fm-3m,id:mp-864651} |
| RD_522039490133_000 | computation | Reference Data From Materials Project: {formula:K2Sn(AsS3)2,spaceGroup:P-3,id:mp-10776} |
| RD_522062649286_000 | computation | Reference Data From Materials Project: {formula:Nb4Te17I4,spaceGroup:C2/c,id:mp-651961} |
| RD_522065104149_000 | computation | Reference Data From Materials Project: {formula:Rb2Mn(PS3)2,spaceGroup:P2_1/c,id:mp-559643} |
| RD_522067721653_000 | computation | Reference Data From Materials Project: {formula:LiInSe2,spaceGroup:R-3m,id:mp-10618} |
| RD_522078927461_000 | computation | Reference Data From Materials Project: {formula:LaFe5H12,spaceGroup:P6/mmm,id:mp-570653} |
| RD_522082073065_000 | computation | Reference Data From Materials Project: {formula:TaF3,spaceGroup:Pm-3m,id:mp-8338} |
| RD_522097027824_000 | computation | Reference Data From Materials Project: {formula:KNO3,spaceGroup:Pmnb,id:mp-5158} |
| RD_522106551463_000 | computation | Reference Data From Materials Project: {formula:Sb2(S2O7)3,spaceGroup:P-1,id:mp-27256} |
| RD_522130397109_000 | computation | Reference Data From Materials Project: {formula:LiDy2Tc,spaceGroup:Fm-3m,id:mp-862588} |
| RD_522144462032_000 | computation | Reference Data From Materials Project: {formula:LiMn3Al2(HO2)6,spaceGroup:C2/m,id:mp-690617} |
| RD_522155574980_000 | computation | Reference Data From Materials Project: {formula:Mn4N,spaceGroup:Pm-3m,id:mp-505622} |
| RD_522158880507_000 | computation | Reference Data From Materials Project: {formula:LiMn3Al2(HO2)6,spaceGroup:P-1,id:mp-762489} |
| RD_522171562976_000 | computation | Reference Data From Materials Project: {formula:K2SrTa2O7,spaceGroup:I4/mmm,id:mp-7148} |
| RD_522181155377_000 | computation | Reference Data From Materials Project: {formula:ErVO3,spaceGroup:Pbnm,id:mp-19205} |
| RD_522189456513_000 | computation | Reference Data From Materials Project: {formula:Sr2NiN2,spaceGroup:Pmnb,id:mp-669418} |
| RD_522192786920_000 | computation | Reference Data From Materials Project: {formula:CeMgAu,spaceGroup:P-62m,id:mp-759835} |
| RD_522193930755_000 | computation | Reference Data From Materials Project: {formula:K2SrV3O9,spaceGroup:Pmnb,id:mp-567083} |
| RD_522198311813_000 | computation | Reference Data From Materials Project: {formula:Y6FeSb2,spaceGroup:P-62m,id:mp-11202} |
| RD_522202946447_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:C2/m,id:mp-868632} |
| RD_522217538555_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_522221780040_000 | computation | Reference Data From Materials Project: {formula:U2SnRu2,spaceGroup:P4/mbm,id:mp-20705} |
| RD_522254988984_000 | computation | Reference Data From Materials Project: {formula:Ag5BiO4,spaceGroup:P2_1/c,id:mp-28812} |
| RD_522270613030_000 | computation | Reference Data From Materials Project: {formula:ZnSe,spaceGroup:P6_3mc,id:mp-380} |
| RD_522275006814_000 | computation | Reference Data From Materials Project: {formula:Ni4P2O9,spaceGroup:P-1,id:mp-769618} |
| RD_522286200643_000 | computation | Reference Data From Materials Project: {formula:NdH4S2NO8,spaceGroup:P2_1/c,id:mp-774927} |
| RD_522288418442_000 | computation | Reference Data From Materials Project: {formula:Zr6FeSb2,spaceGroup:P-62m,id:mp-12962} |
| RD_522292914913_000 | computation | Reference Data From Materials Project: {formula:LiCu(PO3)3,spaceGroup:Cc,id:mp-761190} |
| RD_522305719019_000 | computation | Reference Data From Materials Project: {formula:LiFePCO7,spaceGroup:P1,id:mp-771499} |
| RD_522317642311_000 | computation | Reference Data From Materials Project: {formula:Li2V(OF)2,spaceGroup:P2/c,id:mp-764218} |
| RD_522333472339_000 | computation | Reference Data From Materials Project: {formula:Ni(XeF8)2,spaceGroup:Pcab,id:mp-654447} |
| RD_522348112649_000 | computation | Reference Data From Materials Project: {formula:Sb2Pt3,spaceGroup:Imcb,id:mp-15659} |
| RD_522368470045_000 | computation | Reference Data From Materials Project: {formula:GdSi2,spaceGroup:P6/mmm,id:mp-20125} |
| RD_522370397858_000 | computation | Reference Data From Materials Project: {formula:U2MnN3,spaceGroup:Immm,id:mp-570800} |
| RD_522396385223_000 | computation | NTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_522420866526_000 | computation | Reference Data From Materials Project: {formula:NbCu3S4,spaceGroup:P-43m,id:mp-5621} |
| RD_522432430882_000 | computation | Reference Data From Materials Project: {formula:Li10Mn2Fe3Ni3O16,spaceGroup:Cm,id:mp-764933} |
| RD_522449930502_000 | computation | Reference Data From Materials Project: {formula:Ho(NiB)2,spaceGroup:C2/c,id:mp-31009} |
| RD_522504540548_000 | computation | Reference Data From Materials Project: {formula:MoP,spaceGroup:P-6m2,id:mp-219} |
| RD_522521966914_000 | computation | FI in AFLOW crystal prototype A3B_oP16_62_cd_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_522528505935_000 | computation | Reference Data From Materials Project: {formula:Cu2Bi4Pb2S9,spaceGroup:Pmnb,id:mp-652196} |
| RD_522533549526_000 | computation | Reference Data From Materials Project: {formula:Tm2Sb2O7,spaceGroup:P3_121,id:mp-777990} |
| RD_522533634022_000 | computation | Reference Data From Materials Project: {formula:NaAlAsO4F,spaceGroup:C2/c,id:mp-14395} |
| RD_522535709247_000 | computation | Reference Data From Materials Project: {formula:YbB2,spaceGroup:P6/mmm,id:mp-10145} |
| RD_522556307502_000 | computation | Reference Data From Materials Project: {formula:Cs4NaHf3H2F19,spaceGroup:P2_1/m,id:mp-562542} |
| RD_522558341408_000 | computation | Reference Data From Materials Project: {formula:Yb(ZnAs)2,spaceGroup:P-3m1,id:mp-10314} |
| RD_522586299798_000 | computation | Reference Data From Materials Project: {formula:Fe2SiO4,spaceGroup:P3m1,id:mp-698565} |
| RD_522589718457_000 | computation | Reference Data From Materials Project: {formula:Mn3OF8,spaceGroup:C2/c,id:mp-764553} |
| RD_522599801558_000 | computation | Reference Data From Materials Project: {formula:FeHO2,spaceGroup:Pmcn,id:mp-605437} |
| RD_522606701991_000 | computation | Reference Data From Materials Project: {formula:Li8SbS6,spaceGroup:P6_3cm,id:mp-777019} |
| RD_522621945142_000 | computation | Reference Data From Materials Project: {formula:Li3MnFeCo(PO4)3,spaceGroup:Pm,id:mp-764809} |
| RD_522623542005_000 | computation | Reference Data From Materials Project: {formula:Li2AlFeO4,spaceGroup:Pca2_1,id:mp-772436} |
| RD_522633699512_000 | computation | Reference Data From Materials Project: {formula:Li4Cr2Ni3Sn(PO4)6,spaceGroup:P1,id:mp-778614} |
| RD_522643341184_000 | computation | Reference Data From Materials Project: {formula:Mg2BO3F,spaceGroup:Pmnb,id:mp-7995} |
| RD_522650504055_000 | computation | Reference Data From Materials Project: {formula:NaGaSiO4,spaceGroup:P6_3,id:mp-560632} |
| RD_522677540668_000 | computation | Reference Data From Materials Project: {formula:Ba3Al5,spaceGroup:P6_3/mmc,id:mp-261} |
| RD_522692639310_000 | computation | Reference Data From Materials Project: {formula:Li5Mn3Cu2(PO4)6,spaceGroup:P1,id:mp-777701} |
| RD_522707081672_000 | computation | Reference Data From Materials Project: {formula:Ce2Ga12Ni,spaceGroup:P4/nbm,id:mp-567195} |
| RD_522716883733_000 | computation | Reference Data From Materials Project: {formula:LiHoGe,spaceGroup:P-62m,id:mp-15820} |
| RD_522717347780_000 | computation | Pt in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_522719998529_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_522722825500_000 | computation | Reference Data From Materials Project: {formula:TiC,spaceGroup:Fm-3m,id:mp-631} |
| RD_522723424146_000 | computation | Reference Data From Materials Project: {formula:Li10Pb3,spaceGroup:P-43m,id:mp-504760} |
| RD_522728227351_000 | computation | Reference Data From Materials Project: {formula:Lu5Ni19B6,spaceGroup:P6/mmm,id:mp-8531} |
| RD_522745970183_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(Si2O5)3,spaceGroup:P6/mcc,id:mp-779823} |
| RD_522753970540_000 | computation | Reference Data From Materials Project: {formula:LiF,spaceGroup:Fm-3m,id:mp-1138} |
| RD_522776671838_000 | computation | Reference Data From Materials Project: {formula:LiAl2Rh,spaceGroup:Fm-3m,id:mp-30821} |
| RD_522781910954_000 | computation | Reference Data From Materials Project: {formula:Na2FeO2,spaceGroup:P2_1/c,id:mp-764834} |
| RD_522783286327_000 | computation | Reference Data From Materials Project: {formula:Na6U(Mo2O9)2,spaceGroup:P-1,id:mp-566488} |
| RD_522786233447_000 | computation | Reference Data From Materials Project: {formula:RhN3,spaceGroup:Im3,id:mp-2118} |
| RD_522803575194_000 | computation | Reference Data From Materials Project: {formula:BaFe12O19,spaceGroup:P6_3/mmc,id:mp-565581} |
| RD_522826011273_000 | computation | Reference Data From Materials Project: {formula:ThZrF8,spaceGroup:P2_1/c,id:mp-29063} |
| RD_522834863618_000 | computation | CSi in AFLOW crystal prototype AB_hP54_156_9a9b9c_9a9b9c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_522847965903_000 | computation | Reference Data From Materials Project: {formula:CsNO2,spaceGroup:P3_121,id:mp-3288} |
| RD_522866587554_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:P1,id:mp-868608} |
| RD_522867919737_000 | computation | Reference Data From Materials Project: {formula:MnAlCo2,spaceGroup:Fm-3m,id:mp-3623} |
| RD_522888346653_000 | computation | Reference Data From Materials Project: {formula:Mg3Hg,spaceGroup:P6_3/mmc,id:mp-731} |
| RD_522892932240_000 | computation | Reference Data From Materials Project: {formula:YAl,spaceGroup:Pm-3m,id:mp-11229} |
| RD_522914416901_000 | computation | Reference Data From Materials Project: {formula:PuPaO4,spaceGroup:I4_1/amd,id:mp-675479} |
| RD_522914630603_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_038600500690_000 and ClusterEnergyAndForces_3atom_Si__TE_038600500690_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_522917858929_000 | computation | Reference Data From Materials Project: {formula:Cr2GaN,spaceGroup:P6_3/mmc,id:mp-10371} |
| RD_522937404193_000 | computation | Reference Data From Materials Project: {formula:CoP2,spaceGroup:P2_1/c,id:mp-14285} |
| RD_522969284355_000 | computation | Reference Data From Materials Project: {formula:Dy2ZnRu,spaceGroup:Fm-3m,id:mp-865017} |
| RD_522980412743_000 | computation | Reference Data From Materials Project: {formula:K3P4H5O14,spaceGroup:C2/c,id:mp-707172} |
| RD_522988618635_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:Im3,id:mp-771798} |
| RD_522994805748_000 | computation | Reference Data From Materials Project: {formula:V3P6WO24,spaceGroup:R3,id:mp-775437} |
| RD_522995445404_000 | computation | Reference Data From Materials Project: {formula:Li2VSi2O7,spaceGroup:P-1,id:mp-766988} |
| RD_523001114238_000 | computation | Reference Data From Materials Project: {formula:Tb2Tl,spaceGroup:P6_3/mmc,id:mp-1704} |
| RD_523012037020_000 | computation | Reference Data From Materials Project: {formula:Mn2(SO4)3,spaceGroup:R-3,id:mp-778822} |
| RD_523014432058_000 | computation | Reference Data From Materials Project: {formula:BaZr(PO4)2,spaceGroup:C2/m,id:mp-556139} |
| RD_523050535654_000 | computation | Reference Data From Materials Project: {formula:NiAs2,spaceGroup:Pbca,id:mp-505510} |
| RD_523077952517_000 | computation | Reference Data From Materials Project: {formula:DySnPd2,spaceGroup:Fm-3m,id:mp-21014} |
| RD_523085117241_000 | computation | Reference Data From Materials Project: {formula:LiPaPt2,spaceGroup:Fm-3m,id:mp-865046} |
| RD_523093588892_000 | computation | Reference Data From Materials Project: {formula:USiAu,spaceGroup:P-6m2,id:mp-9487} |
| RD_523112477694_000 | computation | Reference Data From Materials Project: {formula:BaAs2Pt,spaceGroup:Cmcm,id:mp-9769} |
| RD_523122065719_000 | computation | Reference Data From Materials Project: {formula:Li2Cu4S3,spaceGroup:Pnma,id:mp-766453} |
| RD_523127489799_000 | computation | Reference Data From Materials Project: {formula:CaH2CClO3,spaceGroup:C2/m,id:mp-644418} |
| RD_523135636845_000 | computation | Reference Data From Materials Project: {formula:SrH2Br2O7,spaceGroup:C2/c,id:mp-24479} |
| RD_523144859328_000 | computation | Reference Data From Materials Project: {formula:K3NiO2,spaceGroup:P4_12_12,id:mp-541392} |
| RD_523162200058_000 | computation | Reference Data From Materials Project: {formula:KCl,spaceGroup:Fm-3m,id:mp-23193} |
| RD_523169609010_000 | computation | Reference Data From Materials Project: {formula:Sr3Al2O6,spaceGroup:Pa3,id:mp-3393} |
| RD_523178469495_000 | computation | Reference Data From Materials Project: {formula:Mn2ZnH12(NO2)4,spaceGroup:F-43m,id:mp-542904} |
| RD_523187453871_000 | computation | Reference Data From Materials Project: {formula:CeCu6,spaceGroup:Pmnb,id:mp-21708} |
| RD_523199703529_000 | computation | Reference Data From Materials Project: {formula:RbCuF3,spaceGroup:Pm-3m,id:mp-554601} |
| RD_523203013698_000 | computation | Reference Data From Materials Project: {formula:LaSi4Ni9,spaceGroup:I4/mcm,id:mp-11726} |
| RD_523205066445_000 | computation | Reference Data From Materials Project: {formula:Li3VF5,spaceGroup:P3_121,id:mp-777887} |
| RD_523211654245_000 | computation | Reference Data From Materials Project: {formula:Na3SbP2O9,spaceGroup:P2_12_12_1,id:mp-560642} |
| RD_523213127558_000 | computation | Reference Data From Materials Project: {formula:Fe6W6C,spaceGroup:Fd-3m,id:mp-624243} |
| RD_523223485621_000 | computation | Reference Data From Materials Project: {formula:Mn2Sb2O7,spaceGroup:P3_121,id:mp-562121} |
| RD_523261077969_000 | computation | Reference Data From Materials Project: {formula:SrPrO3,spaceGroup:Pbnm,id:mp-33990} |
| RD_523265933110_000 | computation | Reference Data From Materials Project: {formula:Y6Cu11O24,spaceGroup:P-1,id:mp-867628} |
| RD_523275777115_000 | computation | Reference Data From Materials Project: {formula:LuSiCu,spaceGroup:P6_3/mmc,id:mp-8125} |
| RD_523276754704_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2(SO4)3,spaceGroup:Pbcn,id:mp-770410} |
| RD_523298237705_000 | computation | Reference Data From Materials Project: {formula:Ca3Au,spaceGroup:Pbnm,id:mp-30366} |
| RD_523299356468_000 | computation | Reference Data From Materials Project: {formula:LiMgP,spaceGroup:F-43m,id:mp-36111} |
| RD_523305421867_000 | computation | Reference Data From Materials Project: {formula:EuPd3,spaceGroup:Pm-3m,id:mp-636279} |
| RD_523308871697_000 | computation | Reference Data From Materials Project: {formula:SmC10,spaceGroup:Im3,id:mp-17420} |
| RD_523314155757_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Pb2_1a,id:mp-766777} |
| RD_523330603162_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Pc,id:mp-762004} |
| RD_523360587723_000 | computation | Reference Data From Materials Project: {formula:In3Te4,spaceGroup:R-3m,id:mp-541885} |
| RD_523384148941_000 | computation | Reference Data From Materials Project: {formula:TmI2,spaceGroup:P-3m1,id:mp-29671} |
| RD_523389006847_000 | computation | Reference Data From Materials Project: {formula:Ca3Fe2(SeO3)6,spaceGroup:R-3c,id:mp-565716} |
| RD_523389796525_000 | computation | Reference Data From Materials Project: {formula:Mg17Al12,spaceGroup:I-43m,id:mp-2151} |
| RD_523405500258_000 | computation | Reference Data From Materials Project: {formula:Ba3Lu(BO3)3,spaceGroup:P6_3cm,id:mp-14386} |
| RD_523423542970_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_523445939457_000 | computation | Reference Data From Materials Project: {formula:MgAu,spaceGroup:Pm-3m,id:mp-437} |
| RD_523463012226_000 | computation | Reference Data From Materials Project: {formula:Rb3BiO3,spaceGroup:P2_13,id:mp-29525} |
| RD_523464583405_000 | computation | Reference Data From Materials Project: {formula:Li2TeO4,spaceGroup:P4_122,id:mp-13843} |
| RD_523468201954_000 | computation | Reference Data From Materials Project: {formula:Th(NiGe)2,spaceGroup:I4/mmm,id:mp-3264} |
| RD_523472502848_000 | computation | Reference Data From Materials Project: {formula:Ho2Cu2O5,spaceGroup:Pbn2_1,id:mp-5029} |
| RD_523490270362_000 | computation | Reference Data From Materials Project: {formula:CsCdCl3,spaceGroup:P6_3/mmc,id:mp-619015} |
| RD_523516288703_000 | computation | Reference Data From Materials Project: {formula:Sm2TiO5,spaceGroup:Pnam,id:mp-770806} |
| RD_523521940870_000 | computation | Reference Data From Materials Project: {formula:Ti3SiC2,spaceGroup:P6_3/mmc,id:mp-5659} |
| RD_523550764334_000 | computation | Reference Data From Materials Project: {formula:V2CdP2O9,spaceGroup:Pmcn,id:mp-25794} |
| RD_523564049556_000 | computation | Reference Data From Materials Project: {formula:Ba7(ClF6)2,spaceGroup:P-6,id:mp-23547} |
| RD_523576178009_000 | computation | Reference Data From Materials Project: {formula:CsCaH3,spaceGroup:Pm-3m,id:mp-644203} |
| RD_523580998410_000 | computation | MnSi in AFLOW crystal prototype A5B3_oC32_63_ceg_cg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_523590004945_000 | computation | Reference Data From Materials Project: {formula:Dy4MgRh,spaceGroup:F-43m,id:mp-571208} |
| RD_523619103389_000 | computation | Reference Data From Materials Project: {formula:Mn2CrO4,spaceGroup:P-1,id:mp-766756} |
| RD_523632846629_000 | computation | Reference Data From Materials Project: {formula:Zn3P2,spaceGroup:Pn-3m,id:mp-7846} |
| RD_523670580582_000 | computation | Reference Data From Materials Project: {formula:EuSbAu,spaceGroup:P6_3/mmc,id:mp-22475} |
| RD_523681558800_000 | computation | Reference Data From Materials Project: {formula:TlCoMo2,spaceGroup:F-43m,id:mp-631559} |
| RD_523689022826_000 | computation | Reference Data From Materials Project: {formula:K2HfF6,spaceGroup:P-62m,id:mp-8415} |
| RD_523698466496_000 | computation | Reference Data From Materials Project: {formula:Sr11Ga4Sn3,spaceGroup:Fm-3m,id:mp-567959} |
| RD_523703157656_000 | computation | Reference Data From Materials Project: {formula:Ce3Al,spaceGroup:Pm-3m,id:mp-2413} |
| RD_523725394269_000 | computation | Reference Data From Materials Project: {formula:Na3GeH11O9,spaceGroup:Pbca,id:mp-740722} |
| RD_523755469475_000 | computation | Reference Data From Materials Project: {formula:K2TiPCO7,spaceGroup:P2_1/m,id:mp-755542} |
| RD_523758145332_000 | computation | Reference Data From Materials Project: {formula:LiV3(OF3)2,spaceGroup:P2_1/c,id:mp-868491} |
| RD_523780533535_000 | computation | Reference Data From Materials Project: {formula:Rb2ZnH12(SO7)2,spaceGroup:P2_1/c,id:mp-24112} |
| RD_523792247903_000 | computation | Reference Data From Materials Project: {formula:Ti3In3Rh2,spaceGroup:P-62m,id:mp-11073} |
| RD_523825470552_000 | computation | Reference Data From Materials Project: {formula:Bi19(O9F)3,spaceGroup:P6_3,id:mp-759031} |
| RD_523841628539_000 | computation | Reference Data From Materials Project: {formula:K2SiAs2,spaceGroup:Imcb,id:mp-6984} |
| RD_523846345520_000 | computation | Reference Data From Materials Project: {formula:V3Sb,spaceGroup:Pm-3n,id:mp-1555} |
| RD_523852331227_000 | computation | Reference Data From Materials Project: {formula:Ca(MnBi)2,spaceGroup:P-3m1,id:mp-29615} |
| RD_523854259549_000 | computation | MgY 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_523857800773_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2/m,id:mp-680204} |
| RD_523860064159_000 | computation | Reference Data From Materials Project: {formula:YB12,spaceGroup:Fm-3m,id:mp-7817} |
| RD_523869324615_000 | computation | Reference Data From Materials Project: {formula:ThB4,spaceGroup:P4/mbm,id:mp-542573} |
| RD_523874550443_000 | computation | Reference Data From Materials Project: {formula:Tl8(CdN14)3,spaceGroup:P-1,id:mp-647556} |
| RD_523885539516_000 | computation | Reference Data From Materials Project: {formula:Li2NbFe3O8,spaceGroup:P6_3mc,id:mp-775011} |
| RD_523924596902_000 | computation | Reference Data From Materials Project: {formula:CaGaGe,spaceGroup:P6_3/mmc,id:mp-541310} |
| RD_523933887950_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Fe3Ni3O16,spaceGroup:Cm,id:mp-767786} |
| RD_523953823805_000 | computation | Reference Data From Materials Project: {formula:YbMg2Cu9,spaceGroup:P6_3/mmc,id:mp-13227} |
| RD_524005334865_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P6_5,id:mp-851063} |
| RD_524012343747_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_524014964409_000 | computation | Reference Data From Materials Project: {formula:La2TaCl3O4,spaceGroup:Pmmn,id:mp-559822} |
| RD_524029153784_000 | computation | Reference Data From Materials Project: {formula:Rb4I2O,spaceGroup:I4/mmm,id:mp-760417} |
| RD_524040825936_000 | computation | Reference Data From Materials Project: {formula:NaMoF6,spaceGroup:Fm-3m,id:mp-600536} |
| RD_524044417503_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_524049047536_000 | computation | Reference Data From Materials Project: {formula:TbRh,spaceGroup:Pm-3m,id:mp-11561} |
| RD_524051334783_000 | computation | Reference Data From Materials Project: {formula:BrF3,spaceGroup:Ccm2_1,id:mp-23297} |
| RD_524057180426_000 | computation | Reference Data From Materials Project: {formula:V3O5F,spaceGroup:P-1,id:mp-763986} |
| RD_524058126823_000 | computation | Reference Data From Materials Project: {formula:NdZnSn,spaceGroup:P6_3/mmc,id:mp-20201} |
| RD_524072271445_000 | computation | CuN in AFLOW crystal prototype A3B_cP4_221_c_b (alpha-ReO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_524087858899_000 | computation | Reference Data From Materials Project: {formula:Ta3SiTe6,spaceGroup:Pnam,id:mp-505206} |
| RD_524090457558_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P-1,id:mp-849258} |
| RD_524125584388_000 | computation | Reference Data From Materials Project: {formula:SbOF,spaceGroup:P2_1/c,id:mp-753661} |
| RD_524131008044_000 | computation | Reference Data From Materials Project: {formula:ScCo2Sn,spaceGroup:Fm-3m,id:mp-3791} |
| RD_524143625166_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P2_1/c,id:mp-625739} |
| RD_524169080105_000 | computation | Reference Data From Materials Project: {formula:Rb2O,spaceGroup:P3,id:mp-776922} |
| RD_524183962169_000 | computation | Reference Data From Materials Project: {formula:DyP,spaceGroup:Fm-3m,id:mp-2014} |
| RD_524191230920_000 | computation | Reference Data From Materials Project: {formula:Li2CoO2F,spaceGroup:P-3m1,id:mp-764063} |
| RD_524200749717_000 | computation | Reference Data From Materials Project: {formula:CaClF,spaceGroup:P4/nmm,id:mp-27546} |
| RD_524211971935_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2Fe(BO3)3,spaceGroup:Pm,id:mp-778859} |
| RD_524213460983_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_885258425904_000 and ClusterEnergyAndForces_4atom_Si__TE_885258425904_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_524216054863_000 | computation | Reference Data From Materials Project: {formula:YbCu9Sn4,spaceGroup:I4/mcm,id:mp-569691} |
| RD_524217549533_000 | computation | Reference Data From Materials Project: {formula:SbCl5,spaceGroup:P6_3/mmc,id:mp-23176} |
| RD_524221814294_000 | computation | Reference Data From Materials Project: {formula:LiFe3OF5,spaceGroup:Cm,id:mp-765462} |
| RD_524231204042_000 | computation | Reference Data From Materials Project: {formula:BeClO,spaceGroup:R-3m,id:mp-754163} |
| RD_524232187944_000 | computation | Reference Data From Materials Project: {formula:PPd6,spaceGroup:P2_1/c,id:mp-1618} |
| RD_524233090799_000 | computation | Reference Data From Materials Project: {formula:MoRh,spaceGroup:Pmmb,id:mp-12595} |
| RD_524237086652_000 | computation | Reference Data From Materials Project: {formula:Li5Ti8O16,spaceGroup:P1,id:mp-758044} |
| RD_524254933991_000 | computation | Reference Data From Materials Project: {formula:As(CN)3,spaceGroup:C2,id:mp-608317} |
| RD_524270100080_000 | computation | Reference Data From Materials Project: {formula:Rb9Fe2S7,spaceGroup:P2_13,id:mp-14890} |
| RD_524276707798_000 | computation | Reference Data From Materials Project: {formula:K7(Mo9S11)4,spaceGroup:Pc,id:mp-685514} |
| RD_524279002053_000 | computation | Reference Data From Materials Project: {formula:LiVGeO5,spaceGroup:Cmme,id:mp-763317} |
| RD_524319978269_000 | computation | Reference Data From Materials Project: {formula:Na5Zr2F13,spaceGroup:C2/m,id:mp-555272} |
| RD_524321416420_000 | computation | CrO in AFLOW crystal prototype AB2_oP6_58_a_g (Hydrophilite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_524323403794_000 | computation | Reference Data From Materials Project: {formula:MgV2O4,spaceGroup:Fd-3m,id:mp-18900} |
| RD_524341950149_000 | computation | Reference Data From Materials Project: {formula:Tm2P4O13,spaceGroup:P2_1/c,id:mp-771778} |
| RD_524346769050_000 | computation | Reference Data From Materials Project: {formula:Cr3Rh,spaceGroup:Pm-3n,id:mp-958} |
| RD_524359437558_000 | computation | Reference Data From Materials Project: {formula:NaVP2O7,spaceGroup:P2_1/c,id:mp-25165} |
| RD_524369319227_000 | computation | Reference Data From Materials Project: {formula:ScPd3,spaceGroup:Pm-3m,id:mp-2677} |
| RD_524387875638_000 | computation | Reference Data From Materials Project: {formula:Th(CrSi)2,spaceGroup:I4/mmm,id:mp-5400} |
| RD_524415720235_000 | computation | Reference Data From Materials Project: {formula:Li5V(CO3)4,spaceGroup:P2_1/c,id:mp-766652} |
| RD_524450018749_000 | computation | Reference Data From Materials Project: {formula:ZnNi4O5,spaceGroup:C2/m,id:mp-765902} |
| RD_524450358139_000 | computation | Reference Data From Materials Project: {formula:BaTaF7,spaceGroup:Pa3,id:mp-559835} |
| RD_524455848502_000 | computation | Reference Data From Materials Project: {formula:Dy5NiPb3,spaceGroup:P6_3/mcm,id:mp-640372} |
| RD_524492782674_000 | computation | Reference Data From Materials Project: {formula:Na6Si8O19,spaceGroup:P2_1/c,id:mp-554033} |
| RD_524498455019_000 | computation | Reference Data From Materials Project: {formula:KTl3,spaceGroup:P6_3/mmc,id:mp-862783} |
| RD_524540800080_000 | computation | Reference Data From Materials Project: {formula:Na3VO3,spaceGroup:P-1,id:mp-778022} |
| RD_524553056882_000 | computation | Reference Data From Materials Project: {formula:Hf2Fe,spaceGroup:Fd-3m,id:mp-2754} |
| RD_524572876542_000 | computation | Reference Data From Materials Project: {formula:Y2Zr2O7,spaceGroup:Fd-3m,id:mp-558411} |
| RD_524583707281_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_524587525371_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Pb, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-20483) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_524607570371_000 | computation | Reference Data From Materials Project: {formula:MnO2,spaceGroup:P6_3mc,id:mp-773240} |
| RD_524616659791_000 | computation | Reference Data From Materials Project: {formula:TaCu3S4,spaceGroup:P-43m,id:mp-10748} |
| RD_524616783478_000 | computation | Reference Data From Materials Project: {formula:Ni(PO3)3,spaceGroup:P2_12_12_1,id:mp-767813} |
| RD_524628109431_000 | computation | SiTi in AFLOW crystal prototype AB2_cF12_216_a_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': 2} |
| RD_524636804921_000 | computation | SZn in AFLOW crystal prototype AB_hP12_186_a2b_a2b (Moissanite-6H SiC). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_524656275341_000 | computation | Reference Data From Materials Project: {formula:NdSi2Rh3,spaceGroup:P6/mmm,id:mp-29742} |
| RD_524665986989_000 | computation | Reference Data From Materials Project: {formula:Na3BiAsCO7,spaceGroup:P2_1/m,id:mp-754871} |
| RD_524681339801_000 | computation | Reference Data From Materials Project: {formula:Ge2Te5As2,spaceGroup:P-3m1,id:mp-14791} |
| RD_524694767230_000 | computation | Reference Data From Materials Project: {formula:ErInRh,spaceGroup:P-62m,id:mp-3141} |
| RD_524712940299_000 | computation | Reference Data From Materials Project: {formula:BiOF,spaceGroup:R-3m,id:mp-759883} |
| RD_524742698737_000 | computation | Reference Data From Materials Project: {formula:Al2CdS4,spaceGroup:Fd-3m,id:mp-9993} |
| RD_524785068431_000 | computation | Reference Data From Materials Project: {formula:SmSi2Rh3,spaceGroup:P6/mmm,id:mp-568555} |
| RD_524787785539_000 | computation | Reference Data From Materials Project: {formula:La3Ni2Sn7,spaceGroup:Cmmm,id:mp-13093} |
| RD_524792186008_000 | computation | Reference Data From Materials Project: {formula:BeMo3,spaceGroup:Pm-3n,id:mp-11271} |
| RD_524795260744_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(PO4)2,spaceGroup:P2_1/m,id:mp-763956} |
| RD_524796814233_000 | computation | Reference Data From Materials Project: {formula:CeSbTe,spaceGroup:P4/nmm,id:mp-30152} |
| RD_524799583785_000 | computation | Reference Data From Materials Project: {formula:Li2BeSiO4,spaceGroup:Pc,id:mp-8070} |
| RD_524804473854_000 | computation | Reference Data From Materials Project: {formula:NdF3,spaceGroup:P6_3/mcm,id:mp-18074} |
| RD_524821396415_000 | computation | Reference Data From Materials Project: {formula:Fe2C2O7,spaceGroup:P2_1/c,id:mp-763596} |
| RD_524850414993_000 | computation | Reference Data From Materials Project: {formula:Co(MoS2)2,spaceGroup:C2/m,id:mp-7923} |
| RD_524853691807_000 | computation | Reference Data From Materials Project: {formula:Na2PtSe2,spaceGroup:Cmc2_1,id:mp-14588} |
| RD_524860715774_000 | computation | Reference Data From Materials Project: {formula:Ca21(Mn2Sb9)2,spaceGroup:C2/c,id:mp-30217} |
| RD_524897788878_000 | computation | Reference Data From Materials Project: {formula:AlFe,spaceGroup:Pm-3m,id:mp-2658} |
| RD_524916536965_000 | computation | Reference Data From Materials Project: {formula:Y5Pt4,spaceGroup:Pnam,id:mp-12175} |
| RD_524923736591_000 | computation | Reference Data From Materials Project: {formula:Cr3Ru,spaceGroup:Pm-3n,id:mp-1272} |
| RD_524928238619_000 | computation | Reference Data From Materials Project: {formula:Rb2ZrFe(PO4)3,spaceGroup:P2_13,id:mp-694868} |
| RD_524932864101_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6_422,id:mp-10851} |
| RD_524939887513_000 | computation | Reference Data From Materials Project: {formula:NaSrAu2,spaceGroup:Fm-3m,id:mp-865121} |
| RD_524953811317_000 | computation | Reference Data From Materials Project: {formula:Na3UO4,spaceGroup:Cmmm,id:mp-34842} |
| RD_524975238816_000 | computation | Reference Data From Materials Project: {formula:TbRbSe2,spaceGroup:R-3m,id:mp-10782} |
| RD_524983536441_000 | computation | Reference Data From Materials Project: {formula:Li2SbAu,spaceGroup:F-43m,id:mp-30404} |
| RD_524984449857_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_581488236123_000 and ClusterEnergyAndForces_4atom_Si__TE_581488236123_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_524986854666_000 | computation | Reference Data From Materials Project: {formula:Ga2Se3,spaceGroup:Cc,id:mp-672302} |
| RD_524988266375_000 | computation | Reference Data From Materials Project: {formula:LiMnPCO7,spaceGroup:P2_1/c,id:mp-770064} |
| RD_525006125401_000 | computation | Reference Data From Materials Project: {formula:Li2(FeO2)3,spaceGroup:P1,id:mp-762575} |
| RD_525036608161_000 | computation | MnO in AFLOW crystal prototype AB2_oP12_62_c_2c (metal-oxide; Mn1O2, ICSD #171866). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_525057611829_000 | computation | Reference Data From Materials Project: {formula:Ti3AlC,spaceGroup:Pm-3m,id:mp-3271} |
| RD_525062273548_000 | computation | Reference Data From Materials Project: {formula:Li2VF5,spaceGroup:Pc,id:mp-765186} |
| RD_525070141067_000 | computation | Reference Data From Materials Project: {formula:LiLa4Ti3O12,spaceGroup:P-1,id:mp-756861} |
| RD_525071671540_000 | computation | Reference Data From Materials Project: {formula:BaDy2PdO5,spaceGroup:P4/mbm,id:mp-9740} |
| RD_525089070559_000 | computation | Reference Data From Materials Project: {formula:Zr6Ga2Co,spaceGroup:P-62m,id:mp-22167} |
| RD_525102085358_000 | computation | Reference Data From Materials Project: {formula:Co2RuO4,spaceGroup:C2/c,id:mp-767177} |
| RD_525110725070_000 | computation | Reference Data From Materials Project: {formula:Fe3(OF2)2,spaceGroup:P4_2/mnm,id:mp-779926} |
| RD_525117787504_000 | computation | Reference Data From Materials Project: {formula:NbAlPt,spaceGroup:F-43m,id:mp-961680} |
| RD_525122452898_000 | computation | SeZn in AFLOW crystal prototype A2B_cP12_205_c_a (Pyrite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_525141285956_000 | computation | Reference Data From Materials Project: {formula:EuCrO4,spaceGroup:I4_1/amd,id:mp-631040} |
| RD_525146246892_000 | computation | Reference Data From Materials Project: {formula:B12S,spaceGroup:R-3m,id:mp-555170} |
| RD_525150180338_000 | computation | Reference Data From Materials Project: {formula:Sm5Sb3H,spaceGroup:P6_3/mcm,id:mp-24339} |
| RD_525152350506_000 | computation | Reference Data From Materials Project: {formula:TiSnPt,spaceGroup:F-43m,id:mp-30847} |
| RD_525154527382_000 | computation | Reference Data From Materials Project: {formula:Tl2PdSe2,spaceGroup:Pmcb,id:mp-28954} |
| RD_525158929534_000 | computation | Reference Data From Materials Project: {formula:Li9Mn12Cu3O32,spaceGroup:R3,id:mp-769514} |
| RD_525162494476_000 | computation | Reference Data From Materials Project: {formula:LiSn2(PO4)3,spaceGroup:P2_1/c,id:mp-26702} |
| RD_525192671939_000 | computation | Reference Data From Materials Project: {formula:Sr7PrFe4(MoO6)4,spaceGroup:P1,id:mp-698609} |
| RD_525199381488_000 | computation | Reference Data From Materials Project: {formula:Eu3(AsPd)4,spaceGroup:Pmmm,id:mp-612175} |
| RD_525217564582_000 | computation | Reference Data From Materials Project: {formula:LiFe(WO4)2,spaceGroup:C2/c,id:mp-19682} |
| RD_525244843810_000 | computation | Reference Data From Materials Project: {formula:Li3V4(PO4)6,spaceGroup:P1,id:mp-767872} |
| RD_525247719819_000 | computation | Reference Data From Materials Project: {formula:RbBi3S5,spaceGroup:Pmnn,id:mp-540804} |
| RD_525250449568_000 | computation | Reference Data From Materials Project: {formula:VRhO4,spaceGroup:I4_1md,id:mp-774003} |
| RD_525252381999_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P-3c1,id:mp-765099} |
| RD_525252645837_000 | computation | Reference Data From Materials Project: {formula:Zr2Co,spaceGroup:I4/mcm,id:mp-628} |
| RD_525254375100_000 | computation | Reference Data From Materials Project: {formula:NiAgO2,spaceGroup:P6_3/mmc,id:mp-19284} |
| RD_525256500252_000 | computation | Reference Data From Materials Project: {formula:Ho2Ga8Co,spaceGroup:P4/mmm,id:mp-4513} |
| RD_525256746151_000 | computation | Reference Data From Materials Project: {formula:Li9Fe4(SiO5)4,spaceGroup:P1,id:mp-762768} |
| RD_525256777855_000 | computation | Reference Data From Materials Project: {formula:Ba2NdAlO5,spaceGroup:P2_1,id:mp-555284} |
| RD_525264171088_000 | computation | Reference Data From Materials Project: {formula:InBF4,spaceGroup:Pmcn,id:mp-8586} |
| RD_525269446105_000 | computation | Reference Data From Materials Project: {formula:Ce(BO2)3,spaceGroup:P2_1/c,id:mp-558621} |
| RD_525273682717_000 | computation | Reference Data From Materials Project: {formula:Ce5NiPb3,spaceGroup:P6_3/mcm,id:mp-640447} |
| RD_525283731924_000 | computation | Reference Data From Materials Project: {formula:Cr4(OF3)3,spaceGroup:P1,id:mp-779956} |
| RD_525293575069_000 | computation | Reference Data From Materials Project: {formula:Eu(PrS2)2,spaceGroup:I-42d,id:mp-34309} |
| RD_525293711008_000 | computation | Reference Data From Materials Project: {formula:K(SbSe2)2,spaceGroup:P-1,id:mp-9797} |
| RD_525294257986_000 | computation | Reference Data From Materials Project: {formula:OsPbO3,spaceGroup:Fd-3m,id:mp-680932} |
| RD_525294633933_000 | computation | Reference Data From Materials Project: {formula:Fe2C,spaceGroup:P6/mmm,id:mp-568503} |
| RD_525316317943_000 | computation | Reference Data From Materials Project: {formula:VFe3,spaceGroup:Fm-3m,id:mp-866134} |
| RD_525318537913_000 | computation | Reference Data From Materials Project: {formula:BaLuFeCuO5,spaceGroup:P4mm,id:mp-611393} |
| RD_525337062761_000 | computation | Reference Data From Materials Project: {formula:CuH11C4(NO5)2,spaceGroup:P-1,id:mp-698276} |
| RD_525342239152_000 | computation | Reference Data From Materials Project: {formula:Ca6Ag16N,spaceGroup:Im-3m,id:mp-542496} |
| RD_525351087847_000 | computation | Reference Data From Materials Project: {formula:Ag13Bi15I64,spaceGroup:P1,id:mp-685283} |
| RD_525372438440_000 | computation | Reference Data From Materials Project: {formula:FeSiRu2,spaceGroup:Fm-3m,id:mp-3464} |
| RD_525381231303_000 | computation | Reference Data From Materials Project: {formula:Li5H9Pt2,spaceGroup:I4/mcm,id:mp-643656} |
| RD_525459215168_000 | computation | Reference Data From Materials Project: {formula:LaTl3,spaceGroup:Pm-3m,id:mp-2001} |
| RD_525483229973_000 | computation | Reference Data From Materials Project: {formula:Hg4As2I3,spaceGroup:Pa3,id:mp-28590} |
| RD_525502102096_000 | computation | OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_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_525507329763_000 | computation | Reference Data From Materials Project: {formula:Y3(Fe31B7)2,spaceGroup:Im-3m,id:mp-28618} |
| RD_525516091523_000 | computation | Reference Data From Materials Project: {formula:La2Zn17,spaceGroup:R-3m,id:mp-30709} |
| RD_525519468560_000 | computation | Reference Data From Materials Project: {formula:LiCa2In,spaceGroup:Fm-3m,id:mp-867211} |
| RD_525523724496_000 | computation | Reference Data From Materials Project: {formula:LuIr,spaceGroup:Pm-3m,id:mp-1529} |
| RD_525558586831_000 | computation | Reference Data From Materials Project: {formula:Li7Mn11(Si3O16)2,spaceGroup:P1,id:mp-761430} |
| RD_525563345839_000 | computation | Reference Data From Materials Project: {formula:LiB(CO2)4,spaceGroup:Pnma,id:mp-556165} |
| RD_525567775140_000 | computation | Reference Data From Materials Project: {formula:Rb3ClO,spaceGroup:Pnma,id:mp-755428} |
| RD_525581141002_000 | computation | Reference Data From Materials Project: {formula:HoCoO3,spaceGroup:Pbnm,id:mp-24875} |
| RD_525601287023_000 | computation | Reference Data From Materials Project: {formula:KCeH2S2O9,spaceGroup:P2_1/c,id:mp-510463} |
| RD_525610183293_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2FeO6,spaceGroup:C2/m,id:mp-774337} |
| RD_525628971570_000 | computation | Nb in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_525656055483_000 | computation | Reference Data From Materials Project: {formula:Nd3Ti4O12,spaceGroup:Pcmn,id:mp-582794} |
| RD_525659686147_000 | computation | Reference Data From Materials Project: {formula:CaO,spaceGroup:Fm-3m,id:mp-2605} |
| RD_525672355416_000 | computation | Reference Data From Materials Project: {formula:TiNiSn,spaceGroup:F-43m,id:mp-22782} |
| RD_525681893513_000 | computation | Reference Data From Materials Project: {formula:TiNi2Sn,spaceGroup:Fm-3m,id:mp-3740} |
| RD_525687036328_000 | computation | Reference Data From Materials Project: {formula:P(HO)3,spaceGroup:P2_1,id:mp-625249} |
| RD_525704166977_000 | computation | Mo in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_525713514171_000 | computation | Reference Data From Materials Project: {formula:Na2Te4WO12,spaceGroup:C2/c,id:mp-562125} |
| RD_525716518601_000 | computation | Reference Data From Materials Project: {formula:Tb(NiP)2,spaceGroup:I4/mmm,id:mp-5517} |
| RD_525718628388_000 | computation | Reference Data From Materials Project: {formula:Na2Zn(HO)4,spaceGroup:P2_1/c,id:mp-734019} |
| RD_525720174554_000 | computation | Reference Data From Materials Project: {formula:K6MnTe4,spaceGroup:P6_3mc,id:mp-18246} |
| RD_525721051330_000 | computation | Reference Data From Materials Project: {formula:EuZnSi,spaceGroup:P6_3/mmc,id:mp-21234} |
| RD_525739281423_000 | computation | Reference Data From Materials Project: {formula:Ni23B6,spaceGroup:Fm-3m,id:mp-20962} |
| RD_525764247270_000 | computation | BO in AFLOW crystal prototype A2B3_hP15_144_2a_3a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_525765306959_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ia3,id:mp-555740} |
| RD_525788793692_000 | computation | Reference Data From Materials Project: {formula:Na2Al2B2O7,spaceGroup:P-31c,id:mp-554041} |
| RD_525824337249_000 | computation | Reference Data From Materials Project: {formula:CuH10C2(NO)8,spaceGroup:P2_1/c,id:mp-561081} |
| RD_525826426170_000 | computation | Reference Data From Materials Project: {formula:Ru,spaceGroup:Fm-3m,id:mp-8639} |
| RD_525835505338_000 | computation | Reference Data From Materials Project: {formula:Sr2Al3Si3HO13,spaceGroup:Pmcn,id:mp-24802} |
| RD_525849733657_000 | computation | Reference Data From Materials Project: {formula:Mg(GaO2)2,spaceGroup:Cm,id:mp-530121} |
| RD_525854375661_000 | computation | Reference Data From Materials Project: {formula:FeO2,spaceGroup:P4_2/mnm,id:mp-850222} |
| RD_525857127808_000 | computation | Reference Data From Materials Project: {formula:As2W2O11,spaceGroup:Pmcn,id:mp-504532} |
| RD_525873432899_000 | computation | Reference Data From Materials Project: {formula:Sr3Ga4O9,spaceGroup:P-1,id:mp-30158} |
| RD_525877930604_000 | computation | Reference Data From Materials Project: {formula:MgO,spaceGroup:P6_3mc,id:mp-549706} |
| RD_525884351739_000 | computation | Reference Data From Materials Project: {formula:ScInO3,spaceGroup:P6_3/mmc,id:mp-768358} |
| RD_525884565398_000 | computation | Reference Data From Materials Project: {formula:Yb3(Bi7Te12)2,spaceGroup:P1,id:mp-675170} |
| RD_525912051999_000 | computation | Ga in AFLOW crystal prototype A_mC4_15_e (beta-Ga (obsolete)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_525913251563_000 | computation | Reference Data From Materials Project: {formula:LiTi2O4,spaceGroup:P1,id:mp-780233} |
| RD_525916458193_000 | computation | Reference Data From Materials Project: {formula:Li2MnO2F,spaceGroup:Cc,id:mp-767124} |
| RD_525918842537_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_913866848178_000 and ClusterEnergyAndForces_6atom_Si__TE_913866848178_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_525945932949_000 | computation | Reference Data From Materials Project: {formula:Rb4PbO4,spaceGroup:P-1,id:mp-756746} |
| RD_525954316062_000 | computation | Ce 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_525977088436_000 | computation | Reference Data From Materials Project: {formula:CeInPd,spaceGroup:P-62m,id:mp-21387} |
| RD_525991032496_000 | computation | Reference Data From Materials Project: {formula:Au2S,spaceGroup:Pn-3m,id:mp-947} |
| RD_526018561275_000 | computation | Reference Data From Materials Project: {formula:Ti(CoO3)2,spaceGroup:C2/m,id:mp-765912} |
| RD_526024276022_000 | computation | AlV in AFLOW crystal prototype A23B4_hP54_194_fh3k_ah. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_526047814823_000 | computation | Reference Data From Materials Project: {formula:FeSb2WC8Se2(O2F3)4,spaceGroup:P2_1/c,id:mp-651106} |
| RD_526065910323_000 | computation | OSi in AFLOW crystal prototype A2B_mP12_7_4a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_526072956497_000 | computation | Reference Data From Materials Project: {formula:RbNaSnF6,spaceGroup:Pcnb,id:mp-8333} |
| RD_526074570607_000 | computation | Reference Data From Materials Project: {formula:CsNa2Si17,spaceGroup:Fd-3m,id:mp-4877} |
| RD_526084410063_000 | computation | Reference Data From Materials Project: {formula:Be2TlF5,spaceGroup:P2/c,id:mp-504450} |
| RD_526108813632_000 | computation | Reference Data From Materials Project: {formula:Zr2TeBr12,spaceGroup:P2_1/c,id:mp-28672} |
| RD_526131828433_000 | computation | Sr 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_526192606159_000 | computation | Reference Data From Materials Project: {formula:Li2SbAu,spaceGroup:F-43m,id:mp-30404} |
| RD_526221701665_000 | computation | Reference Data From Materials Project: {formula:Sr4Al6WO16,spaceGroup:I-43m,id:mp-19259} |
| RD_526227360506_000 | computation | Reference Data From Materials Project: {formula:TmTaOs2,spaceGroup:Fm-3m,id:mp-865270} |
| RD_526227976737_000 | computation | Reference Data From Materials Project: {formula:Gd2IrRh,spaceGroup:Fm-3m,id:mp-865436} |
| RD_526237967100_000 | computation | Reference Data From Materials Project: {formula:Li4VF7,spaceGroup:F-43m,id:mp-762800} |
| RD_526244659316_000 | computation | Reference Data From Materials Project: {formula:SiI3,spaceGroup:Pcmn,id:mp-29109} |
| RD_526262767411_000 | computation | Reference Data From Materials Project: {formula:NpGaRh2,spaceGroup:Fm-3m,id:mp-864608} |
| RD_526272878349_000 | computation | Reference Data From Materials Project: {formula:Li6Fe5CoO12,spaceGroup:C2/m,id:mp-763920} |
| RD_526279885422_000 | computation | Reference Data From Materials Project: {formula:Li2CuPO4,spaceGroup:Pm,id:mp-26851} |
| RD_526281616285_000 | computation | Reference Data From Materials Project: {formula:Ba3TiS5,spaceGroup:I4/mcm,id:mp-9668} |
| RD_526283375837_000 | computation | Reference Data From Materials Project: {formula:DyInPd2,spaceGroup:Fm-3m,id:mp-30606} |
| RD_526309953163_000 | computation | Reference Data From Materials Project: {formula:K2WC2O9,spaceGroup:P2_1/c,id:mp-566302} |
| RD_526324504532_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:Cc,id:mp-764810} |
| RD_526331026917_000 | computation | Reference Data From Materials Project: {formula:Rb2PdN2(ClO2)2,spaceGroup:Cmce,id:mp-554602} |
| RD_526344812185_000 | computation | Reference Data From Materials Project: {formula:Nd2MgTl,spaceGroup:Fm-3m,id:mp-864602} |
| RD_526361054239_000 | computation | Reference Data From Materials Project: {formula:CuSnF6,spaceGroup:P-1,id:mp-4701} |
| RD_526361635340_000 | computation | Reference Data From Materials Project: {formula:Fe3Pt,spaceGroup:Pm-3m,id:mp-1649} |
| RD_526374979848_000 | computation | Reference Data From Materials Project: {formula:Mg3Si2H4O9,spaceGroup:P31m,id:mp-23764} |
| RD_526385391689_000 | computation | Reference Data From Materials Project: {formula:ZrSnIr,spaceGroup:P-62c,id:mp-607139} |
| RD_526401721901_000 | computation | Reference Data From Materials Project: {formula:DyPb3,spaceGroup:Pm-3m,id:mp-20176} |
| RD_526405425892_000 | computation | Reference Data From Materials Project: {formula:Na2PdC2,spaceGroup:P-3m1,id:mp-4823} |
| RD_526433346802_000 | computation | Reference Data From Materials Project: {formula:BaSm2NiO5,spaceGroup:Immm,id:mp-19199} |
| RD_526438076561_000 | computation | Reference Data From Materials Project: {formula:Sc(CuO2)2,spaceGroup:I4_1/a,id:mp-755805} |
| RD_526448129602_000 | computation | Reference Data From Materials Project: {formula:Eu2Si3Ni8,spaceGroup:P4_2/nmc,id:mp-684000} |
| RD_526458145692_000 | computation | Reference Data From Materials Project: {formula:Ta2FeO6,spaceGroup:P4_2/mnm,id:mp-31755} |
| RD_526462031152_000 | computation | Reference Data From Materials Project: {formula:Li4Si2NiO7,spaceGroup:Cc,id:mp-767687} |
| RD_526465618489_000 | computation | Reference Data From Materials Project: {formula:Tl2SiSe3,spaceGroup:P-1,id:mp-14241} |
| RD_526475765382_000 | computation | Reference Data From Materials Project: {formula:GdCoO3,spaceGroup:Pm-3m,id:mp-24863} |
| RD_526477751332_000 | computation | Reference Data From Materials Project: {formula:P2W2O11,spaceGroup:P2_1/m,id:mp-566939} |
| RD_526500584197_000 | computation | Reference Data From Materials Project: {formula:Ba2ZrO4,spaceGroup:I4/mmm,id:mp-8335} |
| RD_526527016971_000 | computation | Reference Data From Materials Project: {formula:CeH3(CO2)3,spaceGroup:R3m,id:mp-642731} |
| RD_526545975300_000 | computation | Reference Data From Materials Project: {formula:K(Mo6S7)2,spaceGroup:P-31c,id:mp-560296} |
| RD_526586489817_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:Cmcm,id:mp-782719} |
| RD_526587340019_000 | computation | Reference Data From Materials Project: {formula:MoP4,spaceGroup:C2/c,id:mp-11508} |
| RD_526592704777_000 | computation | Reference Data From Materials Project: {formula:Li24Mn7Cr5O36,spaceGroup:P1,id:mp-770089} |
| RD_526604767881_000 | computation | Reference Data From Materials Project: {formula:LiErO2,spaceGroup:P2_1/c,id:mp-10970} |
| RD_526607180277_000 | computation | Reference Data From Materials Project: {formula:K3NdSi2O7,spaceGroup:P6_3/mcm,id:mp-8614} |
| RD_526629390439_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_492106609275_000 and ClusterEnergyAndForces_5atom_Si__TE_492106609275_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_526657004571_000 | computation | Reference Data From Materials Project: {formula:LiZnFe7O12,spaceGroup:Cm,id:mp-771267} |
| RD_526712119645_000 | computation | Reference Data From Materials Project: {formula:K2O,spaceGroup:Pbca,id:mp-776016} |
| RD_526729466688_000 | computation | Reference Data From Materials Project: {formula:TlZnAsO4,spaceGroup:P2_1,id:mp-18578} |
| RD_526737013911_000 | computation | Ti in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_526741290902_000 | computation | Reference Data From Materials Project: {formula:YbAcHg2,spaceGroup:Fm-3m,id:mp-866203} |
| RD_526744620658_000 | computation | Reference Data From Materials Project: {formula:Na9(WO3)16,spaceGroup:C2/m,id:mp-761823} |
| RD_526769979941_000 | computation | Reference Data From Materials Project: {formula:AlFe2Ni,spaceGroup:Fm-3m,id:mp-31186} |
| RD_526772358010_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(PO4)3,spaceGroup:C2/c,id:mp-31993} |
| RD_526775949658_000 | computation | Reference Data From Materials Project: {formula:Na2SrV4O12,spaceGroup:P4/nbm,id:mp-18975} |
| RD_526783571529_000 | computation | Reference Data From Materials Project: {formula:Tb(MnSn)6,spaceGroup:P6/mmm,id:mp-20780} |
| RD_526828188056_000 | computation | Reference Data From Materials Project: {formula:Ca5Al2(SiN4)2,spaceGroup:Pbcn,id:mp-866314} |
| RD_526830795895_000 | computation | Reference Data From Materials Project: {formula:SmIn3,spaceGroup:Pm-3m,id:mp-19977} |
| RD_526853422753_000 | computation | Reference Data From Materials Project: {formula:LiAl,spaceGroup:Fd-3m,id:mp-1067} |
| RD_526869882841_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-850452} |
| RD_526886941610_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:P6_3/mmc,id:mp-984} |
| RD_526908053999_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Pbca,id:mp-766770} |
| RD_526916764896_000 | computation | Reference Data From Materials Project: {formula:K2LiAlF6,spaceGroup:P-3m1,id:mp-556996} |
| RD_526919944724_000 | computation | Reference Data From Materials Project: {formula:KRb3CdCl6,spaceGroup:R-3c,id:mp-570158} |
| RD_526947930731_000 | computation | Reference Data From Materials Project: {formula:YbCdAu,spaceGroup:Pmnb,id:mp-11085} |
| RD_526950633751_000 | computation | Reference Data From Materials Project: {formula:Nb3B2,spaceGroup:P4/mbm,id:mp-20689} |
| RD_526950855663_000 | computation | Reference Data From Materials Project: {formula:Li5MnO3F,spaceGroup:C2/m,id:mp-763818} |
| RD_526966112731_000 | computation | Reference Data From Materials Project: {formula:MgNb2(PbO3)3,spaceGroup:P1,id:mp-673624} |
| RD_526989126414_000 | computation | Reference Data From Materials Project: {formula:Na2CO3,spaceGroup:P6_3/mmc,id:mp-20495} |
| RD_527042536937_000 | computation | OV in AFLOW crystal prototype A13B6_mC38_12_a6i_3i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_527069025438_000 | computation | Reference Data From Materials Project: {formula:AcInHg2,spaceGroup:Fm-3m,id:mp-867321} |
| RD_527088157599_000 | computation | Reference Data From Materials Project: {formula:Rb2ZnI4,spaceGroup:P2_1/m,id:mp-30018} |
| RD_527098849934_000 | computation | Reference Data From Materials Project: {formula:Lu2GeO5,spaceGroup:P2_1/c,id:mp-772812} |
| RD_527110399466_000 | computation | Reference Data From Materials Project: {formula:RbAlAs2O7,spaceGroup:P-1,id:mp-556630} |
| RD_527116820786_000 | computation | Reference Data From Materials Project: {formula:GdBi2BrO4,spaceGroup:P4/mmm,id:mp-562809} |
| RD_527139330290_000 | computation | Reference Data From Materials Project: {formula:Li2VF6,spaceGroup:P2_1/c,id:mp-868387} |
| RD_527145441197_000 | computation | Reference Data From Materials Project: {formula:Ag2HgI4,spaceGroup:Cm,id:mp-675242} |
| RD_527145781928_000 | computation | Reference Data From Materials Project: {formula:HgCl,spaceGroup:I4/mmm,id:mp-22897} |
| RD_527166427259_000 | computation | Reference Data From Materials Project: {formula:Li3Y(NiO3)2,spaceGroup:C2/m,id:mp-776649} |
| RD_527170551237_000 | computation | Reference Data From Materials Project: {formula:SrCd(PO3)4,spaceGroup:P2_1/c,id:mp-541367} |
| RD_527218422096_000 | computation | Reference Data From Materials Project: {formula:Ba3LuRu2O9,spaceGroup:P6_3/mmc,id:mp-555246} |
| RD_527224825926_000 | computation | Reference Data From Materials Project: {formula:Li2CoNi(PO4)2,spaceGroup:P2_1/m,id:mp-761996} |
| RD_527244431959_000 | computation | Reference Data From Materials Project: {formula:Ba(GaTe2)2,spaceGroup:I422,id:mp-38117} |
| RD_527248551692_000 | computation | Reference Data From Materials Project: {formula:Na6Mg2C4SO16,spaceGroup:Fd-3m,id:mp-540866} |
| RD_527266012182_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_527277959412_000 | computation | Reference Data From Materials Project: {formula:LiV(OF)2,spaceGroup:Pca2_1,id:mp-765790} |
| RD_527320182856_000 | computation | Reference Data From Materials Project: {formula:Li6Mn2P(CO4)4,spaceGroup:Fd3,id:mp-771904} |
| RD_527321177832_000 | computation | Reference Data From Materials Project: {formula:Mo4O11,spaceGroup:P2_1cn,id:mp-622101} |
| RD_527322228437_000 | computation | CNb in AFLOW crystal prototype AB_hP4_194_c_a (metal-nitride; Cd1N1, ICSD #185566). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_527331008892_000 | computation | Reference Data From Materials Project: {formula:Ca(DyS2)2,spaceGroup:I-42d,id:mp-35787} |
| RD_527337721565_000 | computation | Reference Data From Materials Project: {formula:Ba2Y2CuPtO8,spaceGroup:Pmcn,id:mp-504966} |
| RD_527342134548_000 | computation | Reference Data From Materials Project: {formula:Cr2As,spaceGroup:P-62m,id:mp-22064} |
| RD_527352824644_000 | computation | Reference Data From Materials Project: {formula:Li4TiV3O8,spaceGroup:C2/m,id:mp-764005} |
| RD_527362507325_000 | computation | Reference Data From Materials Project: {formula:KCu2H20N3(Cl2O)4,spaceGroup:P-4,id:mp-42805} |
| RD_527370331896_000 | computation | Reference Data From Materials Project: {formula:Zn3Ni2Ge,spaceGroup:Fd-3m,id:mp-16227} |
| RD_527380907625_000 | computation | Reference Data From Materials Project: {formula:GdCuSb2,spaceGroup:P4/nmm,id:mp-20502} |
| RD_527383909779_000 | computation | Reference Data From Materials Project: {formula:Li2U(WO5)2,spaceGroup:P1,id:mp-763413} |
| RD_527384151426_000 | computation | Reference Data From Materials Project: {formula:Rb2Cr5F17,spaceGroup:Cmcm,id:mp-578727} |
| RD_527388872637_000 | computation | Reference Data From Materials Project: {formula:Li5Ni3(SnO5)2,spaceGroup:P-1,id:mp-771450} |
| RD_527410438438_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556155} |
| RD_527433967554_000 | computation | Reference Data From Materials Project: {formula:MgBIr,spaceGroup:P6_222,id:mp-569048} |
| RD_527446097857_000 | computation | MgY 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_527447025401_000 | computation | Reference Data From Materials Project: {formula:K(WO3)6,spaceGroup:P-31m,id:mp-690117} |
| RD_527459173539_000 | computation | Reference Data From Materials Project: {formula:HoPd3,spaceGroup:Pm-3m,id:mp-1979} |
| RD_527468388951_000 | computation | Reference Data From Materials Project: {formula:V(MoS2)2,spaceGroup:C2/m,id:mp-555370} |
| RD_527504411698_000 | computation | Reference Data From Materials Project: {formula:LiTiP2O7,spaceGroup:P2_1/c,id:mp-757673} |
| RD_527517377799_000 | computation | Reference Data From Materials Project: {formula:Ba2LuCu3O7,spaceGroup:Pmmm,id:mp-20324} |
| RD_527518212663_000 | computation | Reference Data From Materials Project: {formula:Dy2Co3Si5,spaceGroup:C2/c,id:mp-15898} |
| RD_527576011057_000 | computation | Reference Data From Materials Project: {formula:Cs2CrO4,spaceGroup:Pmnb,id:mp-647813} |
| RD_527595192647_000 | computation | Reference Data From Materials Project: {formula:SnPH5NO4F,spaceGroup:Pnma,id:mp-698068} |
| RD_527625268215_000 | computation | OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_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_527629239884_000 | computation | Reference Data From Materials Project: {formula:RbTa(CuSe2)2,spaceGroup:Cc2m,id:mp-11925} |
| RD_527653136531_000 | computation | Reference Data From Materials Project: {formula:Li6Nb3V3O16,spaceGroup:Cm,id:mp-776801} |
| RD_527669178570_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Fe2P2(CO7)2,spaceGroup:P1,id:mp-773717} |
| RD_527669699642_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_454667266203_000 and ClusterEnergyAndForces_4atom_Si__TE_454667266203_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_527671351021_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3SbO8,spaceGroup:P6_3mc,id:mp-772280} |
| RD_527679379192_000 | computation | Reference Data From Materials Project: {formula:LiNb(PO3)4,spaceGroup:P2_1,id:mp-757816} |
| RD_527680978800_000 | computation | Reference Data From Materials Project: {formula:Tl2B2Se7,spaceGroup:C2/c,id:mp-16183} |
| RD_527683811344_000 | computation | Reference Data From Materials Project: {formula:UZnNi4,spaceGroup:F-43m,id:mp-21899} |
| RD_527688805631_000 | computation | Reference Data From Materials Project: {formula:LiLa3Ti2O9,spaceGroup:P2_1/c,id:mp-766995} |
| RD_527717356151_000 | computation | Reference Data From Materials Project: {formula:AgBr,spaceGroup:F-43m,id:mp-866291} |
| RD_527726726090_000 | computation | Reference Data From Materials Project: {formula:NdMnSi,spaceGroup:P4/nmm,id:mp-22256} |
| RD_527738767546_000 | computation | Reference Data From Materials Project: {formula:Mg2Mn3O7,spaceGroup:P-1,id:mp-770496} |
| RD_527742248626_000 | computation | Reference Data From Materials Project: {formula:SbN9,spaceGroup:R-3,id:mp-510350} |
| RD_527809938343_000 | computation | Reference Data From Materials Project: {formula:Li19Ni23O42,spaceGroup:P-1,id:mp-698842} |
| RD_527859049449_000 | computation | Reference Data From Materials Project: {formula:CrPbO3,spaceGroup:Pm-3m,id:mp-24913} |
| RD_527890049359_000 | computation | Reference Data From Materials Project: {formula:Tl2TeI6,spaceGroup:P2_1/c,id:mp-31077} |
| RD_527903337367_000 | computation | Reference Data From Materials Project: {formula:Gd(AlGe)2,spaceGroup:P-3m1,id:mp-754689} |
| RD_527904241264_000 | computation | I in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_527904769601_000 | computation | Reference Data From Materials Project: {formula:Ta,spaceGroup:Im-3m,id:mp-50} |
| RD_527905040922_000 | computation | Reference Data From Materials Project: {formula:LiMnPCO7,spaceGroup:P2_1/c,id:mp-770237} |
| RD_527909602393_000 | computation | Reference Data From Materials Project: {formula:Rb2PdCl6,spaceGroup:Fm-3m,id:mp-28145} |
| RD_527929583406_000 | computation | Reference Data From Materials Project: {formula:Hg3SeO6,spaceGroup:P1,id:mp-676169} |
| RD_527946089914_000 | computation | Reference Data From Materials Project: {formula:Sm(ErSe2)3,spaceGroup:P2_1/m,id:mp-13282} |
| RD_527952474714_000 | computation | Reference Data From Materials Project: {formula:Fe2PO5,spaceGroup:Pmnb,id:mp-24982} |
| RD_527955872237_000 | computation | Reference Data From Materials Project: {formula:Cs2LiNbS4,spaceGroup:P-1,id:mp-573030} |
| RD_527962838728_000 | computation | Reference Data From Materials Project: {formula:ErThTc2,spaceGroup:Fm-3m,id:mp-863681} |
| RD_527963588251_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571539} |
| RD_527967668958_000 | computation | Reference Data From Materials Project: {formula:TiH2,spaceGroup:Fm-3m,id:mp-24161} |
| RD_527978710223_000 | computation | Reference Data From Materials Project: {formula:YInAg2,spaceGroup:Fm-3m,id:mp-569823} |
| RD_527978809062_000 | computation | Reference Data From Materials Project: {formula:Cr4OF11,spaceGroup:P1,id:mp-779942} |
| RD_527996193444_000 | computation | Reference Data From Materials Project: {formula:Hg3(TeI)2,spaceGroup:C2/c,id:mp-28579} |
| RD_528023766906_000 | computation | Reference Data From Materials Project: {formula:Yb2Ru2O7,spaceGroup:Fd-3m,id:mp-22259} |
| RD_528033768506_000 | computation | Reference Data From Materials Project: {formula:CsNaSi2O5,spaceGroup:Pc2_1n,id:mp-572951} |
| RD_528034418514_000 | computation | Reference Data From Materials Project: {formula:Sr2MnGe2O7,spaceGroup:P-42_1m,id:mp-25703} |
| RD_528053425927_000 | computation | Reference Data From Materials Project: {formula:Fe3W3C,spaceGroup:Fd-3m,id:mp-20696} |
| RD_528054507718_000 | computation | Reference Data From Materials Project: {formula:FeCo2Ge,spaceGroup:Fm-3m,id:mp-22300} |
| RD_528071929619_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(PO4)3,spaceGroup:P-1,id:mp-770169} |
| RD_528079920936_000 | computation | Reference Data From Materials Project: {formula:VH4(CO3)2,spaceGroup:Pccb,id:mp-601574} |
| RD_528095811659_000 | computation | Reference Data From Materials Project: {formula:Na7Al12Si12H6ClO48,spaceGroup:P1,id:mp-695601} |
| RD_528113372515_000 | computation | Reference Data From Materials Project: {formula:Rb2CdSi5O12,spaceGroup:Pbca,id:mp-15125} |
| RD_528157039553_000 | computation | Reference Data From Materials Project: {formula:ThMn4(CuO4)3,spaceGroup:Im3,id:mp-648519} |
| RD_528158318389_000 | computation | Reference Data From Materials Project: {formula:LiP2WO7,spaceGroup:C2,id:mp-763498} |
| RD_528171835723_000 | computation | Reference Data From Materials Project: {formula:AgBr,spaceGroup:Fm-3m,id:mp-23231} |
| RD_528176897356_000 | computation | Reference Data From Materials Project: {formula:WCl5,spaceGroup:C2/m,id:mp-27160} |
| RD_528190572553_000 | computation | Reference Data From Materials Project: {formula:Ce3CuSnS7,spaceGroup:P6_3,id:mp-510567} |
| RD_528194339561_000 | computation | Reference Data From Materials Project: {formula:UP2H6O7,spaceGroup:P2_1/c,id:mp-703352} |
| RD_528200910108_000 | computation | Reference Data From Materials Project: {formula:MnS,spaceGroup:F-43m,id:mp-1783} |
| RD_528212904054_000 | computation | Reference Data From Materials Project: {formula:LiSn3Sb(PO4)6,spaceGroup:P1,id:mp-761694} |
| RD_528232670390_000 | computation | Reference Data From Materials Project: {formula:CaS2(ClO3)2,spaceGroup:Pcab,id:mp-556040} |
| RD_528256370175_000 | computation | Reference Data From Materials Project: {formula:YRh2,spaceGroup:Fd-3m,id:mp-921} |
| RD_528260100482_000 | computation | Reference Data From Materials Project: {formula:HoBiPt,spaceGroup:F-43m,id:mp-30455} |
| RD_528291193796_000 | computation | Reference Data From Materials Project: {formula:BaAsPt,spaceGroup:P2_13,id:mp-8458} |
| RD_528300748264_000 | computation | Reference Data From Materials Project: {formula:U2SN2,spaceGroup:P-3m1,id:mp-5739} |
| RD_528308029985_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_528316802935_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:P-1,id:mp-781069} |
| RD_528333720095_000 | computation | Reference Data From Materials Project: {formula:ZrRh3,spaceGroup:Pm-3m,id:mp-229} |
| RD_528344116578_000 | computation | Reference Data From Materials Project: {formula:Cs2KVF6,spaceGroup:Fm-3m,id:mp-558895} |
| RD_528344954588_000 | computation | Reference Data From Materials Project: {formula:MnAlOs2,spaceGroup:Fm-3m,id:mp-864951} |
| RD_528345766485_000 | computation | Reference Data From Materials Project: {formula:Li3NbO4,spaceGroup:I4/mmm,id:mp-36086} |
| RD_528347686596_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_528369434693_000 | computation | Reference Data From Materials Project: {formula:HfPd5,spaceGroup:Cmmm,id:mp-865166} |
| RD_528384909428_000 | computation | Reference Data From Materials Project: {formula:FeGe2,spaceGroup:I4/mcm,id:mp-21117} |
| RD_528406655980_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe3O8,spaceGroup:C2/m,id:mp-768068} |
| RD_528415830105_000 | computation | CdTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_528429716238_000 | computation | Reference Data From Materials Project: {formula:LiTiSiO4,spaceGroup:Imma,id:mp-753305} |
| RD_528446869299_000 | computation | FeP in AFLOW crystal prototype A2B_oC18_38_abde_ae. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_528451482254_000 | computation | Reference Data From Materials Project: {formula:Cs2PtI6,spaceGroup:Fm-3m,id:mp-23060} |
| RD_528452496088_000 | computation | Reference Data From Materials Project: {formula:Li24TiCr11O36,spaceGroup:C2,id:mp-777927} |
| RD_528473513135_000 | computation | Reference Data From Materials Project: {formula:Ce2CrN3,spaceGroup:Immm,id:mp-9277} |
| RD_528477758048_000 | computation | Reference Data From Materials Project: {formula:Na3Ca2BiO6,spaceGroup:Fddd,id:mp-557506} |
| RD_528482373893_000 | computation | CoCr 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_528490660127_000 | computation | Reference Data From Materials Project: {formula:KLiSb3O8,spaceGroup:P1,id:mp-767424} |
| RD_528493783864_000 | computation | Reference Data From Materials Project: {formula:Er2Mo2C3,spaceGroup:C2/m,id:mp-3776} |
| RD_528498187710_000 | computation | Reference Data From Materials Project: {formula:RbI3,spaceGroup:Pmcn,id:mp-28328} |
| RD_528499040485_000 | computation | Reference Data From Materials Project: {formula:LiFePO5,spaceGroup:Pnma,id:mp-774462} |
| RD_528518481118_000 | computation | Reference Data From Materials Project: {formula:RbAu5,spaceGroup:P6/mmm,id:mp-1209} |
| RD_528526592270_000 | computation | Reference Data From Materials Project: {formula:ErH2,spaceGroup:Fm-3m,id:mp-24192} |
| RD_528540006617_000 | computation | Reference Data From Materials Project: {formula:BPd2Br,spaceGroup:F-43m,id:mp-631580} |
| RD_528540650517_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cu(PO4)4,spaceGroup:Pm,id:mp-761565} |
| RD_528545205724_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_528558587870_000 | computation | Reference Data From Materials Project: {formula:FeF2,spaceGroup:P4_2/mnm,id:mp-556911} |
| RD_528566680558_000 | computation | Reference Data From Materials Project: {formula:InSi2As(H3C)8,spaceGroup:P-1,id:mp-568872} |
| RD_528592264078_000 | computation | Reference Data From Materials Project: {formula:Li7V(O2F)2,spaceGroup:P1,id:mp-765831} |
| RD_528595301706_000 | computation | BZr 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_528629787094_000 | computation | Reference Data From Materials Project: {formula:Dy2O3,spaceGroup:P-3m1,id:mp-13064} |
| RD_528633572091_000 | computation | Reference Data From Materials Project: {formula:Er3InC,spaceGroup:Pm-3m,id:mp-10275} |
| RD_528672276377_000 | computation | Reference Data From Materials Project: {formula:Pr7O12,spaceGroup:R-3,id:mp-22671} |
| RD_528678312395_000 | computation | Reference Data From Materials Project: {formula:AlZnIr2,spaceGroup:Fm-3m,id:mp-862705} |
| RD_528690928698_000 | computation | Reference Data From Materials Project: {formula:Fe3C9(SO5)2,spaceGroup:P-1,id:mp-654299} |
| RD_528700717788_000 | computation | Reference Data From Materials Project: {formula:BaCO3,spaceGroup:P2_1/m,id:mp-34195} |
| RD_528702668932_000 | computation | CuZr 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_528707921625_000 | computation | Reference Data From Materials Project: {formula:Ba(MgBi)2,spaceGroup:P-3m1,id:mp-29209} |
| RD_528731987215_000 | computation | Reference Data From Materials Project: {formula:Ba4Al5,spaceGroup:P6_3/mmc,id:mp-2631} |
| RD_528761205048_000 | computation | Reference Data From Materials Project: {formula:CuMoO4,spaceGroup:P-1,id:mp-652716} |
| RD_528786743114_000 | computation | Reference Data From Materials Project: {formula:Nb24(CuS8)5,spaceGroup:Cm,id:mp-690962} |
| RD_528798145380_000 | computation | Reference Data From Materials Project: {formula:CsF,spaceGroup:Fm-3m,id:mp-1784} |
| RD_528799943880_000 | computation | Reference Data From Materials Project: {formula:Rb(SbSe2)2,spaceGroup:P-1,id:mp-9798} |
| RD_528814772292_000 | computation | Reference Data From Materials Project: {formula:Ho(HO)3,spaceGroup:P6_3/m,id:mp-24075} |
| RD_528843898979_000 | computation | Reference Data From Materials Project: {formula:Li3Nb2Fe3O10,spaceGroup:P1,id:mp-767933} |
| RD_528855949705_000 | computation | Reference Data From Materials Project: {formula:W(BrO)2,spaceGroup:P2_1am,id:mp-774146} |
| RD_528862811627_000 | computation | Reference Data From Materials Project: {formula:Gd2IrPd,spaceGroup:Fm-3m,id:mp-866029} |
| RD_528866814745_000 | computation | Reference Data From Materials Project: {formula:YAl3(BO3)4,spaceGroup:R32,id:mp-6062} |
| RD_528869816987_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:Pna2_1,id:mp-779183} |
| RD_528876573704_000 | computation | Reference Data From Materials Project: {formula:Li21(Co4O9)2,spaceGroup:P1,id:mp-850944} |
| RD_528902714034_000 | computation | Reference Data From Materials Project: {formula:Mn2CoSi,spaceGroup:F-43m,id:mp-13082} |
| RD_528911528335_000 | computation | Reference Data From Materials Project: {formula:Li3VCr3O8,spaceGroup:R-3m,id:mp-771672} |
| RD_528915144949_000 | computation | Ni in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_528930202220_000 | computation | Reference Data From Materials Project: {formula:Ba3Ta6Si4O23,spaceGroup:P-62m,id:mp-559929} |
| RD_528944202267_000 | computation | Reference Data From Materials Project: {formula:RbMgAs(H6O5)2,spaceGroup:Pnm2_1,id:mp-559463} |
| RD_528945611027_000 | computation | Reference Data From Materials Project: {formula:MnPt3,spaceGroup:Pm-3m,id:mp-1180} |
| RD_528947987219_000 | computation | Reference Data From Materials Project: {formula:ScAl2,spaceGroup:Fd-3m,id:mp-813} |
| RD_528968438593_000 | computation | Reference Data From Materials Project: {formula:RbTl2Bi,spaceGroup:Fm-3m,id:mp-867787} |
| RD_528978490369_000 | computation | Reference Data From Materials Project: {formula:Y3Al5O12,spaceGroup:Ia-3d,id:mp-3050} |
| RD_528988692859_000 | computation | Reference Data From Materials Project: {formula:Dy2Fe2Si2C,spaceGroup:C2/m,id:mp-11705} |
| RD_528998464757_000 | computation | Reference Data From Materials Project: {formula:N2,spaceGroup:P6_3/mmc,id:mp-672233} |
| RD_529010467444_000 | computation | Reference Data From Materials Project: {formula:K3Sc(PO4)2,spaceGroup:P-3,id:mp-17035} |
| RD_529030517151_000 | computation | Reference Data From Materials Project: {formula:Nd3PbN,spaceGroup:Pm-3m,id:mp-19778} |
| RD_529058204581_000 | computation | Reference Data From Materials Project: {formula:TbMgAu2,spaceGroup:Fm-3m,id:mp-866068} |
| RD_529061529822_000 | computation | Reference Data From Materials Project: {formula:LaSi2Rh3,spaceGroup:P6/mmm,id:mp-29726} |
| RD_529074767006_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-766648} |
| RD_529086136770_000 | computation | Reference Data From Materials Project: {formula:KMgH3,spaceGroup:Pm-3m,id:mp-23737} |
| RD_529088943833_000 | computation | Reference Data From Materials Project: {formula:Re2AuSe,spaceGroup:F-43m,id:mp-631573} |
| RD_529097807889_000 | computation | Reference Data From Materials Project: {formula:BaSnHg,spaceGroup:P6_3/mmc,id:mp-11819} |
| RD_529159138510_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-776260} |
| RD_529182298828_000 | computation | Reference Data From Materials Project: {formula:K2NiP2WO10,spaceGroup:P4_12_12,id:mp-566161} |
| RD_529193935438_000 | computation | OV in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_529211936450_000 | computation | Reference Data From Materials Project: {formula:BaZn2Si2O7,spaceGroup:Cmcm,id:mp-560441} |
| RD_529221798625_000 | computation | Reference Data From Materials Project: {formula:Fe2O3,spaceGroup:P3,id:mp-716814} |
| RD_529250750878_000 | computation | Reference Data From Materials Project: {formula:Nd5AgS8,spaceGroup:I-4,id:mp-37449} |
| RD_529254323356_000 | computation | Reference Data From Materials Project: {formula:Li2Sn2Au,spaceGroup:I4_1/amd,id:mp-31496} |
| RD_529258145835_000 | computation | Reference Data From Materials Project: {formula:BaNb8O14,spaceGroup:Pmcb,id:mp-21644} |
| RD_529273933658_000 | computation | Reference Data From Materials Project: {formula:Pr5Al2Ru3,spaceGroup:I2_13,id:mp-861986} |
| RD_529320186151_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-778827} |
| RD_529341670239_000 | computation | Reference Data From Materials Project: {formula:NiH2SO5,spaceGroup:C2/c,id:mp-643570} |
| RD_529342376563_000 | computation | Reference Data From Materials Project: {formula:Ca2Os2O7,spaceGroup:Imcm,id:mp-2923} |
| RD_529349210027_000 | computation | OSi in AFLOW crystal prototype A2B_tI48_121_fij_j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_529366796981_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571568} |
| RD_529372248892_000 | computation | TeZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_529431584440_000 | computation | Reference Data From Materials Project: {formula:Na6(NiO2)7,spaceGroup:R-3,id:mp-853148} |
| RD_529445142858_000 | computation | Reference Data From Materials Project: {formula:Ca(MgAs)2,spaceGroup:P-3m1,id:mp-9564} |
| RD_529461429870_000 | computation | Ar 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_529467559681_000 | computation | Reference Data From Materials Project: {formula:Bi2AuO5,spaceGroup:P4/ncc,id:mp-618309} |
| RD_529471193533_000 | computation | Reference Data From Materials Project: {formula:CaMgNiH4,spaceGroup:P2_13,id:mp-24052} |
| RD_529477048370_000 | computation | Reference Data From Materials Project: {formula:Rb6Co2O7,spaceGroup:P2_1/c,id:mp-772572} |
| RD_529481876187_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_529482183168_000 | computation | Reference Data From Materials Project: {formula:Bi12PbO20,spaceGroup:I23,id:mp-667342} |
| RD_529488776887_000 | computation | Reference Data From Materials Project: {formula:Ce3SiAgS7,spaceGroup:P6_3,id:mp-866605} |
| RD_529526363455_000 | computation | Reference Data From Materials Project: {formula:NaIn3,spaceGroup:P6_3/mmc,id:mp-864754} |
| RD_529531840082_000 | computation | Reference Data From Materials Project: {formula:Co2Mo3O8,spaceGroup:P6_3mc,id:mp-19612} |
| RD_529538481637_000 | computation | Reference Data From Materials Project: {formula:CaSiO3,spaceGroup:C2/c,id:mp-17552} |
| RD_529543083080_000 | computation | Reference Data From Materials Project: {formula:Rb3Sb,spaceGroup:P6_3/mmc,id:mp-16319} |
| RD_529546857195_000 | computation | Reference Data From Materials Project: {formula:Y2Ru2O7,spaceGroup:Fd-3m,id:mp-20643} |
| RD_529553296394_000 | computation | Reference Data From Materials Project: {formula:Yb2CdGe,spaceGroup:Fm-3m,id:mp-864732} |
| RD_529565307820_000 | computation | Reference Data From Materials Project: {formula:Nb3Al,spaceGroup:Pm-3n,id:mp-796} |
| RD_529565982627_000 | computation | Reference Data From Materials Project: {formula:MnS,spaceGroup:F-43m,id:mp-1783} |
| RD_529569237454_000 | computation | Reference Data From Materials Project: {formula:Rb4Nb35Al2O70,spaceGroup:P-3,id:mp-560765} |
| RD_529580830754_000 | computation | Reference Data From Materials Project: {formula:Bi14SO24,spaceGroup:P-1,id:mp-675169} |
| RD_529586916102_000 | computation | AlAu in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_529591830195_000 | computation | Reference Data From Materials Project: {formula:CeMg2Cu,spaceGroup:Fm-3m,id:mp-30504} |
| RD_529591973823_000 | computation | Reference Data From Materials Project: {formula:AgBTe4C2(O3F10)2,spaceGroup:P-1,id:mp-557494} |
| RD_529634815697_000 | computation | Reference Data From Materials Project: {formula:Ag3Pt,spaceGroup:Pm-3m,id:mp-12065} |
| RD_529646803969_000 | computation | Reference Data From Materials Project: {formula:SrIF,spaceGroup:P4/nmm,id:mp-23046} |
| RD_529665155028_000 | computation | Reference Data From Materials Project: {formula:ZrMo2Se8(Cl7O)2,spaceGroup:P2_1/c,id:mp-565934} |
| RD_529713962496_000 | computation | Reference Data From Materials Project: {formula:BaOsO3,spaceGroup:Pm-3m,id:mp-781625} |
| RD_529749064506_000 | computation | As in AFLOW crystal prototype A_cP1_221_a (alpha-Po). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_529758831669_000 | computation | Reference Data From Materials Project: {formula:Yb(ErS2)2,spaceGroup:Pnma,id:mp-865865} |
| RD_529791407572_000 | computation | Reference Data From Materials Project: {formula:Li5TiMn9O20,spaceGroup:P1,id:mp-778500} |
| RD_529801998123_000 | computation | Reference Data From Materials Project: {formula:Y3Ge4,spaceGroup:Cmcm,id:mp-17381} |
| RD_529802006297_000 | computation | Reference Data From Materials Project: {formula:Ag2TeO4,spaceGroup:C2/c,id:mp-558768} |
| RD_529823965029_000 | computation | Reference Data From Materials Project: {formula:Li2VCrO4,spaceGroup:Imma,id:mp-763906} |
| RD_529848190207_000 | computation | Reference Data From Materials Project: {formula:Nb3ClO7,spaceGroup:Pcmn,id:mp-29698} |
| RD_529861377153_000 | computation | Reference Data From Materials Project: {formula:Rb,spaceGroup:P1,id:mp-640416} |
| RD_529870209590_000 | computation | Reference Data From Materials Project: {formula:SbIrS,spaceGroup:Pca2_1,id:mp-9270} |
| RD_529873764696_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Sn3(TeO8)2,spaceGroup:Cm,id:mp-775684} |
| RD_529914541525_000 | computation | Reference Data From Materials Project: {formula:Ac2NiIr,spaceGroup:Fm-3m,id:mp-862849} |
| RD_529929987729_000 | computation | Reference Data From Materials Project: {formula:TiAlOs2,spaceGroup:Fm-3m,id:mp-865442} |
| RD_529951178189_000 | computation | Reference Data From Materials Project: {formula:LiSi6Bi9O26,spaceGroup:P3,id:mp-757434} |
| RD_529957596063_000 | computation | Reference Data From Materials Project: {formula:Mn,spaceGroup:I-43m,id:mp-35} |
| RD_529958517781_000 | computation | Reference Data From Materials Project: {formula:SmMgTl,spaceGroup:P-62m,id:mp-11987} |
| RD_529966859778_000 | computation | Reference Data From Materials Project: {formula:GaP,spaceGroup:F-43m,id:mp-2490} |
| RD_529972268697_000 | computation | Reference Data From Materials Project: {formula:LuAgS2,spaceGroup:Im2a,id:mp-676410} |
| RD_529976256073_000 | computation | Reference Data From Materials Project: {formula:USe,spaceGroup:Fm-3m,id:mp-2143} |
| RD_529977604305_000 | computation | Reference Data From Materials Project: {formula:Li3Co4CuO8,spaceGroup:C2/m,id:mp-772697} |
| RD_529979934256_000 | computation | Reference Data From Materials Project: {formula:LiCu2PO4,spaceGroup:Pc,id:mp-758179} |
| RD_530003285200_000 | computation | Reference Data From Materials Project: {formula:Pr3IrO7,spaceGroup:Cmcm,id:mp-5322} |
| RD_530005447924_000 | computation | Reference Data From Materials Project: {formula:Li6TiNi3(PO4)6,spaceGroup:P1,id:mp-850943} |
| RD_530012308754_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Sc, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-36) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_530023607206_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_692271338166_000 and ClusterEnergyAndForces_3atom_Si__TE_692271338166_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_530027305584_000 | computation | Reference Data From Materials Project: {formula:Yb5Ge4,spaceGroup:Pnam,id:mp-21300} |
| RD_530050698226_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_530056824100_000 | computation | Reference Data From Materials Project: {formula:TiNi3,spaceGroup:P6_3/mmc,id:mp-1409} |
| RD_530062209539_000 | computation | Reference Data From Materials Project: {formula:U2AlCu3,spaceGroup:P6_3/mmc,id:mp-7775} |
| RD_530070405547_000 | computation | MnO in AFLOW crystal prototype AB2_oP12_59_e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_530075271571_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)4,spaceGroup:P1,id:mp-689967} |
| RD_530080392778_000 | computation | Reference Data From Materials Project: {formula:PrIn,spaceGroup:Pm-3m,id:mp-20023} |
| RD_530146174314_000 | computation | CdS in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_530146289594_000 | computation | Reference Data From Materials Project: {formula:Be17Ru3,spaceGroup:Im3,id:mp-30443} |
| RD_530158924135_000 | computation | Reference Data From Materials Project: {formula:K2SmF5,spaceGroup:Pcmn,id:mp-17434} |
| RD_530160888643_000 | computation | Reference Data From Materials Project: {formula:LaAgO2,spaceGroup:R-3m,id:mp-753260} |
| RD_530168671116_000 | computation | Reference Data From Materials Project: {formula:YMgIn,spaceGroup:P-62m,id:mp-21503} |
| RD_530177734989_000 | computation | Reference Data From Materials Project: {formula:KMo(PO4)2,spaceGroup:P2_1/c,id:mp-562575} |
| RD_530187550128_000 | computation | Reference Data From Materials Project: {formula:LiFe2(SO4)3,spaceGroup:P2_1/c,id:mp-770180} |
| RD_530195316960_000 | computation | Reference Data From Materials Project: {formula:ZrW2,spaceGroup:Fd-3m,id:mp-675} |
| RD_530206503381_000 | computation | Reference Data From Materials Project: {formula:Li3V2(CO5)2,spaceGroup:Pb2_1m,id:mp-763565} |
| RD_530209839098_000 | computation | Elastic constants of fcc Ag at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_530213369439_000 | computation | Reference Data From Materials Project: {formula:SmAl3(PbO4)2,spaceGroup:Pn-3m,id:mp-21567} |
| RD_530234241336_000 | computation | Co 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_530250175862_000 | computation | Reference Data From Materials Project: {formula:MoO3,spaceGroup:Pc,id:mp-715584} |
| RD_530259368019_000 | computation | Reference Data From Materials Project: {formula:Te3MoCl16,spaceGroup:Cmc2_1,id:mp-541868} |
| RD_530270633103_000 | computation | Reference Data From Materials Project: {formula:Lu2TeO6,spaceGroup:P2_12_12_1,id:mp-752526} |
| RD_530272639201_000 | computation | Reference Data From Materials Project: {formula:Si,spaceGroup:P6/mmm,id:mp-34} |
| RD_530285901814_000 | computation | Reference Data From Materials Project: {formula:Gd2(Zn2Ge)3,spaceGroup:P-62m,id:mp-582406} |
| RD_530288030135_000 | computation | Reference Data From Materials Project: {formula:InAg(PS3)2,spaceGroup:P-31c,id:mp-22661} |
| RD_530292850093_000 | computation | Reference Data From Materials Project: {formula:Nd2Al,spaceGroup:Fd-3m,id:mp-568171} |
| RD_530313694195_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:Pm-3m,id:mp-19390} |
| RD_530333676643_000 | computation | Reference Data From Materials Project: {formula:Sr2TaN3,spaceGroup:C2/c,id:mp-17518} |
| RD_530336479437_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_359985062554_000 and ClusterEnergyAndForces_6atom_Si__TE_359985062554_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_530343520271_000 | computation | Reference Data From Materials Project: {formula:Bi2(BO3)3,spaceGroup:P6_3/m,id:mp-755446} |
| RD_530345150973_000 | computation | Reference Data From Materials Project: {formula:Ce(WO4)2,spaceGroup:P2_13,id:mp-770752} |
| RD_530350346118_000 | computation | Reference Data From Materials Project: {formula:KPSe3,spaceGroup:P3_121,id:mp-571452} |
| RD_530368349809_000 | computation | Reference Data From Materials Project: {formula:K2U2O5,spaceGroup:P4/mmm,id:mp-867366} |
| RD_530370929575_000 | computation | PdY in AFLOW crystal prototype A2B3_hR15_148_f_acf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_530377387956_000 | computation | Reference Data From Materials Project: {formula:As9Pb7S20,spaceGroup:P2_1,id:mp-646283} |
| RD_530381507230_000 | computation | Reference Data From Materials Project: {formula:LaRhO3,spaceGroup:Pbnm,id:mp-5163} |
| RD_530381920682_000 | computation | Reference Data From Materials Project: {formula:NaCaTaTiO6,spaceGroup:Pc,id:mp-39712} |
| RD_530383506500_000 | computation | Reference Data From Materials Project: {formula:PrBPd3,spaceGroup:Pm-3m,id:mp-2976} |
| RD_530483152059_000 | computation | Reference Data From Materials Project: {formula:CrSe,spaceGroup:P4/nmm,id:mp-604915} |
| RD_530514478642_000 | computation | Reference Data From Materials Project: {formula:Tm2GaOs,spaceGroup:Fm-3m,id:mp-865339} |
| RD_530515861924_000 | computation | Reference Data From Materials Project: {formula:CsAgPSe3,spaceGroup:P2_1/c,id:mp-865980} |
| RD_530522600606_000 | computation | Reference Data From Materials Project: {formula:Fe10O9F11,spaceGroup:P1,id:mp-781701} |
| RD_530548048210_000 | computation | Reference Data From Materials Project: {formula:HfGa2Ni,spaceGroup:I4mm,id:mp-30269} |
| RD_530577356040_000 | computation | Reference Data From Materials Project: {formula:Fe11(NiO3)8,spaceGroup:C2/m,id:mp-36806} |
| RD_530585063926_000 | computation | Reference Data From Materials Project: {formula:Pr2CBr,spaceGroup:P6_3/mmc,id:mp-568066} |
| RD_530606616034_000 | computation | Mo in AFLOW crystal prototype A_hP4_194_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_530612380261_000 | computation | Reference Data From Materials Project: {formula:Li5Ni3O5F3,spaceGroup:P1,id:mp-765373} |
| RD_530623358536_000 | computation | Reference Data From Materials Project: {formula:Na2GeF6,spaceGroup:P321,id:mp-17297} |
| RD_530628285917_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_530638960030_000 | computation | Reference Data From Materials Project: {formula:Ba2GeP2,spaceGroup:P2_1/c,id:mp-8194} |
| RD_530641035737_000 | computation | Reference Data From Materials Project: {formula:NdTh9O20,spaceGroup:P-1,id:mp-676564} |
| RD_530658037297_000 | computation | Reference Data From Materials Project: {formula:Sr2PdO3,spaceGroup:Immm,id:mp-4359} |
| RD_530676033121_000 | computation | Reference Data From Materials Project: {formula:Zr4(AlC2)3,spaceGroup:P6_3/mmc,id:mp-569326} |
| RD_530689398735_000 | computation | Reference Data From Materials Project: {formula:CuH6BrN2,spaceGroup:C2/c,id:mp-866097} |
| RD_530710437153_000 | computation | Reference Data From Materials Project: {formula:LiVO3,spaceGroup:C2,id:mp-763200} |
| RD_530735017477_000 | computation | Reference Data From Materials Project: {formula:Li2CuO2,spaceGroup:Immm,id:mp-4711} |
| RD_530736988500_000 | computation | Reference Data From Materials Project: {formula:BiClO,spaceGroup:P4/nmm,id:mp-22939} |
| RD_530754774253_000 | computation | Reference Data From Materials Project: {formula:K2H2IrCl5O,spaceGroup:Pcmn,id:mp-23801} |
| RD_530765538185_000 | computation | Reference Data From Materials Project: {formula:Lu5Sb3,spaceGroup:Pnma,id:mp-543051} |
| RD_530767498702_000 | computation | Reference Data From Materials Project: {formula:K2Ga2Sb3,spaceGroup:P2_1/c,id:mp-15433} |
| RD_530781739305_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(SiO3)2,spaceGroup:Cc,id:mp-764791} |
| RD_530802791334_000 | computation | Reference Data From Materials Project: {formula:Li2TiV3O8,spaceGroup:Cc,id:mp-778325} |
| RD_530827093380_000 | computation | Reference Data From Materials Project: {formula:TbSr2GaCu2O7,spaceGroup:I2cm,id:mp-541327} |
| RD_530839502679_000 | computation | Reference Data From Materials Project: {formula:SbAsPCl13,spaceGroup:Ccm2_1,id:mp-569209} |
| RD_530854063602_000 | computation | Reference Data From Materials Project: {formula:Ag2Pb8Cl4O7,spaceGroup:P2_1/c,id:mp-667327} |
| RD_530875260142_000 | computation | Reference Data From Materials Project: {formula:Sc2GaAg,spaceGroup:Fm-3m,id:mp-862339} |
| RD_530907110145_000 | computation | Reference Data From Materials Project: {formula:Li3CrSi2O7,spaceGroup:P6_3,id:mp-762463} |
| RD_530914273756_000 | computation | Reference Data From Materials Project: {formula:CaMnAs2(H3O5)2,spaceGroup:P-1,id:mp-780912} |
| RD_530957755192_000 | computation | Reference Data From Materials Project: {formula:Ca3N2,spaceGroup:P-3m1,id:mp-13147} |
| RD_530964423271_000 | computation | Reference Data From Materials Project: {formula:Th3Sn13Rh4,spaceGroup:Pm-3n,id:mp-30516} |
| RD_530966641730_000 | computation | Reference Data From Materials Project: {formula:TaNiTe2,spaceGroup:Pcnm,id:mp-19810} |
| RD_530975400567_000 | computation | Reference Data From Materials Project: {formula:Ca2VN3,spaceGroup:C2/c,id:mp-17892} |
| RD_530980688783_000 | computation | Reference Data From Materials Project: {formula:DyTlS2,spaceGroup:R-3m,id:mp-31166} |
| RD_530984180688_000 | computation | Reference Data From Materials Project: {formula:FeB2,spaceGroup:P6/mmm,id:mp-569376} |
| RD_530993974281_000 | computation | Reference Data From Materials Project: {formula:Ti2(Mo3Se4)5,spaceGroup:P-1,id:mp-685942} |
| RD_530999377738_000 | computation | Reference Data From Materials Project: {formula:YGe,spaceGroup:Cmcm,id:mp-9971} |
| RD_531000672529_000 | computation | Reference Data From Materials Project: {formula:Na5CrO4,spaceGroup:Pmmn,id:mp-780922} |
| RD_531005896787_000 | computation | Reference Data From Materials Project: {formula:Li3(CuO2)2,spaceGroup:C2,id:mp-25317} |
| RD_531043386941_000 | computation | SZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_531057340940_000 | computation | Reference Data From Materials Project: {formula:CsH24Rh(SO10)2,spaceGroup:Pa3,id:mp-707209} |
| RD_531072925970_000 | computation | Reference Data From Materials Project: {formula:MoH8S2(NO)2,spaceGroup:C2/c,id:mp-25087} |
| RD_531078519349_000 | computation | Reference Data From Materials Project: {formula:NaCo3O4,spaceGroup:Pmn2_1,id:mp-763987} |
| RD_531109256350_000 | computation | Reference Data From Materials Project: {formula:NbS2,spaceGroup:R-3m,id:mp-1802} |
| RD_531114655360_000 | computation | Reference Data From Materials Project: {formula:Na2Mn(H2N)4,spaceGroup:P2_1/c,id:mp-723034} |
| RD_531119649551_000 | computation | Reference Data From Materials Project: {formula:MgV2O5,spaceGroup:Cmcm,id:mp-19003} |
| RD_531139011564_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764073} |
| RD_531145570886_000 | computation | Reference Data From Materials Project: {formula:TlCu3S2,spaceGroup:C2/m,id:mp-13829} |
| RD_531160923811_000 | computation | Al in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_531184416388_000 | computation | Reference Data From Materials Project: {formula:BaAl2(SiO4)2,spaceGroup:P2_1/c,id:mp-6091} |
| RD_531195646401_000 | computation | Reference Data From Materials Project: {formula:LiLa4CuO8,spaceGroup:Cmmm,id:mp-21496} |
| RD_531206237090_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_531224836303_000 | computation | Reference Data From Materials Project: {formula:Zn2Hg2H2S2O11,spaceGroup:Pbcm,id:mp-761169} |
| RD_531229114611_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(PO4)2,spaceGroup:P2_1,id:mp-697816} |
| RD_531231327853_000 | computation | Reference Data From Materials Project: {formula:Sr(BeN)2,spaceGroup:I4/mcm,id:mp-11919} |
| RD_531248031953_000 | computation | Reference Data From Materials Project: {formula:MgF2,spaceGroup:C2/m,id:mp-560236} |
| RD_531248700664_000 | computation | Reference Data From Materials Project: {formula:CeO2,spaceGroup:Fm-3m,id:mp-20194} |
| RD_531275635292_000 | computation | Reference Data From Materials Project: {formula:Ge(Bi3O5)4,spaceGroup:I23,id:mp-23352} |
| RD_531279138238_000 | computation | Reference Data From Materials Project: {formula:Sm(SiRu)2,spaceGroup:I4/mmm,id:mp-4072} |
| RD_531291307730_000 | computation | Reference Data From Materials Project: {formula:Mn5Sb3O16,spaceGroup:Cm,id:mp-771391} |
| RD_531292933004_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_531297432881_000 | computation | Reference Data From Materials Project: {formula:CoSi2,spaceGroup:Fm-3m,id:mp-2379} |
| RD_531310769489_000 | computation | Reference Data From Materials Project: {formula:YSbPt,spaceGroup:F-43m,id:mp-4964} |
| RD_531318520636_000 | computation | Reference Data From Materials Project: {formula:Ba3(SnP2)2,spaceGroup:P2_1/c,id:mp-2911} |
| RD_531323613113_000 | computation | Reference Data From Materials Project: {formula:P5H5N6(Cl4O)2,spaceGroup:P-1,id:mp-707469} |
| RD_531341776367_000 | computation | Reference Data From Materials Project: {formula:Li8FeCo3O8,spaceGroup:P1,id:mp-764400} |
| RD_531359116742_000 | computation | Reference Data From Materials Project: {formula:FeCo3(PO4)4,spaceGroup:Pm,id:mp-772363} |
| RD_531363648711_000 | computation | Reference Data From Materials Project: {formula:Rb2Sb4S7,spaceGroup:P-1,id:mp-561051} |
| RD_531370722881_000 | computation | Reference Data From Materials Project: {formula:CuP2H12N2(O4F)2,spaceGroup:C2/m,id:mp-690769} |
| RD_531380293830_000 | computation | Reference Data From Materials Project: {formula:Li6Nd6Sb(TeO8)3,spaceGroup:C2/c,id:mp-532789} |
| RD_531394091969_000 | computation | Reference Data From Materials Project: {formula:BaHg2Pb,spaceGroup:Fm-3m,id:mp-864618} |
| RD_531399948914_000 | computation | Reference Data From Materials Project: {formula:Np3Al,spaceGroup:Pm-3m,id:mp-31434} |
| RD_531404109368_000 | computation | Reference Data From Materials Project: {formula:Ba3HoUFeO9,spaceGroup:P3m1,id:mp-694975} |
| RD_531409838552_000 | computation | Reference Data From Materials Project: {formula:Ce2MgSi2,spaceGroup:P4/mbm,id:mp-505296} |
| RD_531410217970_000 | computation | Reference Data From Materials Project: {formula:SrLiLa3MnO8,spaceGroup:Cmcm,id:mp-767057} |
| RD_531444372390_000 | computation | Reference Data From Materials Project: {formula:Na2La2Ti3O10,spaceGroup:I4/mmm,id:mp-6144} |
| RD_531452810530_000 | computation | Reference Data From Materials Project: {formula:Ba2NaOsO6,spaceGroup:Fm-3m,id:mp-22442} |
| RD_531496394331_000 | computation | Reference Data From Materials Project: {formula:Cs2Te13,spaceGroup:Pbcm,id:mp-505464} |
| RD_531499045467_000 | computation | Reference Data From Materials Project: {formula:Eu2SO2,spaceGroup:P-3m1,id:mp-21071} |
| RD_531517286859_000 | computation | Reference Data From Materials Project: {formula:LiVCr(P2O7)2,spaceGroup:P1,id:mp-765174} |
| RD_531521694843_000 | computation | Reference Data From Materials Project: {formula:LiCeGe2,spaceGroup:Pmnb,id:mp-20428} |
| RD_531530544634_000 | computation | Reference Data From Materials Project: {formula:K(NiS)2,spaceGroup:I4/mmm,id:mp-558518} |
| RD_531540224693_000 | computation | Reference Data From Materials Project: {formula:Tm2Sn2O7,spaceGroup:Fd-3m,id:mp-3334} |
| RD_531554428341_000 | computation | Reference Data From Materials Project: {formula:Si2CN4,spaceGroup:Cc2e,id:mp-30161} |
| RD_531559180860_000 | computation | Reference Data From Materials Project: {formula:LiMn2F6,spaceGroup:C2,id:mp-763784} |
| RD_531582512512_000 | computation | Reference Data From Materials Project: {formula:Rb2Sb4S7,spaceGroup:P2_1/c,id:mp-4818} |
| RD_531589526940_000 | computation | Reference Data From Materials Project: {formula:Cs3ErO3,spaceGroup:C2/m,id:mp-757032} |
| RD_531616714568_000 | computation | Reference Data From Materials Project: {formula:Ho3Ga5O12,spaceGroup:Ia-3d,id:mp-15575} |
| RD_531628287851_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3CoO8,spaceGroup:R3m,id:mp-761675} |
| RD_531645155033_000 | computation | Reference Data From Materials Project: {formula:TmNbO4,spaceGroup:C2/c,id:mp-555109} |
| RD_531680599590_000 | computation | Reference Data From Materials Project: {formula:VIO4,spaceGroup:C2/m,id:mp-761301} |
| RD_531682679145_000 | computation | Reference Data From Materials Project: {formula:Nb8P15O56,spaceGroup:R3,id:mp-686088} |
| RD_531683566247_000 | computation | Reference Data From Materials Project: {formula:Er2V2O7,spaceGroup:Fd-3m,id:mp-566468} |
| RD_531686173538_000 | computation | Reference Data From Materials Project: {formula:Al2Pb3F12,spaceGroup:P2_1/c,id:mp-14941} |
| RD_531687737069_000 | computation | Reference Data From Materials Project: {formula:Be2CoIr,spaceGroup:Fm-3m,id:mp-867274} |
| RD_531707643625_000 | computation | Reference Data From Materials Project: {formula:CaZn13,spaceGroup:Fm-3c,id:mp-672227} |
| RD_531718962890_000 | computation | Reference Data From Materials Project: {formula:Li3(FeO3)2,spaceGroup:C2/m,id:mp-763576} |
| RD_531720794347_000 | computation | Reference Data From Materials Project: {formula:InAs,spaceGroup:F-43m,id:mp-20305} |
| RD_531753902436_000 | computation | Reference Data From Materials Project: {formula:TmVO4,spaceGroup:I4_1/amd,id:mp-19068} |
| RD_531753927186_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570165} |
| RD_531754768234_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_627063348715_000 and ClusterEnergyAndForces_5atom_Si__TE_627063348715_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_531777139341_000 | computation | Reference Data From Materials Project: {formula:U3As4,spaceGroup:I-43d,id:mp-606} |
| RD_531789639095_000 | computation | Reference Data From Materials Project: {formula:AgPb2Br5,spaceGroup:C2/c,id:mp-621612} |
| RD_531807752107_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_726078380702_000 and ClusterEnergyAndForces_6atom_Si__TE_726078380702_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_531821485535_000 | computation | CoFe in AFLOW crystal prototype A7B9_cP16_221_acd_bg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_531828790737_000 | computation | Reference Data From Materials Project: {formula:Cu3B4Pb2O11,spaceGroup:P2/c,id:mp-560136} |
| RD_531832486440_000 | computation | Reference Data From Materials Project: {formula:TbBa2ReO6,spaceGroup:Fm-3m,id:mp-13931} |
| RD_531845317034_000 | computation | Reference Data From Materials Project: {formula:SbH3OF6,spaceGroup:I2_13,id:mp-643579} |
| RD_531874762233_000 | computation | Reference Data From Materials Project: {formula:Li2HoTl,spaceGroup:Fm-3m,id:mp-865624} |
| RD_531879163554_000 | computation | Reference Data From Materials Project: {formula:TiCo2Ge,spaceGroup:Fm-3m,id:mp-4612} |
| RD_531912988004_000 | computation | Reference Data From Materials Project: {formula:CeGeAu,spaceGroup:P6_3mc,id:mp-4219} |
| RD_531939204530_000 | computation | Reference Data From Materials Project: {formula:Na2MgCl4,spaceGroup:Pmcb,id:mp-28657} |
| RD_531940370068_000 | computation | Reference Data From Materials Project: {formula:CaNiAsHO5,spaceGroup:P2_12_12_1,id:mp-541762} |
| RD_531958498467_000 | computation | Reference Data From Materials Project: {formula:RbC2I3N2,spaceGroup:Pnmm,id:mp-580962} |
| RD_531962143886_000 | computation | Reference Data From Materials Project: {formula:ZrH16C5N2O3F4,spaceGroup:C2ce,id:mp-738726} |
| RD_531962968367_000 | computation | Si in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_531989576506_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Sr, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-867202) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_531990227672_000 | computation | Reference Data From Materials Project: {formula:Sr3Al2(HO)12,spaceGroup:Ia-3d,id:mp-24126} |
| RD_531990300505_000 | computation | Reference Data From Materials Project: {formula:ScMnSi,spaceGroup:P-62m,id:mp-9550} |
| RD_531991297330_000 | computation | Reference Data From Materials Project: {formula:ErInAu2,spaceGroup:Fm-3m,id:mp-30376} |
| RD_532011775919_000 | computation | Reference Data From Materials Project: {formula:Ag2H3IO6,spaceGroup:R-3,id:mp-555477} |
| RD_532018586381_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Mn3V2O16,spaceGroup:Cm,id:mp-770420} |
| RD_532020404124_000 | computation | Reference Data From Materials Project: {formula:Y2Al9Si27(N15O)3,spaceGroup:P1,id:mp-695215} |
| RD_532037424927_000 | computation | Reference Data From Materials Project: {formula:ErFe4B,spaceGroup:P6/mmm,id:mp-3045} |
| RD_532046159078_000 | computation | Reference Data From Materials Project: {formula:Ba7B4S13,spaceGroup:C2/c,id:mp-562764} |
| RD_532063345332_000 | computation | Reference Data From Materials Project: {formula:LiVSiCO7,spaceGroup:P2_1,id:mp-773183} |
| RD_532068516506_000 | computation | Reference Data From Materials Project: {formula:Ba2Ho(CuO2)4,spaceGroup:Cmmm,id:mp-6205} |
| RD_532079852074_000 | computation | Reference Data From Materials Project: {formula:Li2V3O8,spaceGroup:P2_12_12_1,id:mp-773325} |
| RD_532080539895_000 | computation | Reference Data From Materials Project: {formula:Na5CuSO2,spaceGroup:P4/mmm,id:mp-11147} |
| RD_532106420938_000 | computation | Reference Data From Materials Project: {formula:LiBi2P3O11,spaceGroup:C2,id:mp-758810} |
| RD_532109656954_000 | computation | Reference Data From Materials Project: {formula:Ru4C12N2O13,spaceGroup:P-1,id:mp-707955} |
| RD_532120636978_000 | computation | Reference Data From Materials Project: {formula:Mg3Si8Ir3,spaceGroup:F-43m,id:mp-569313} |
| RD_532140091519_000 | computation | Reference Data From Materials Project: {formula:LiVSn3(PO4)6,spaceGroup:R3,id:mp-770969} |
| RD_532156965596_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2P2(CO7)2,spaceGroup:P2_1/m,id:mp-771383} |
| RD_532164517553_000 | computation | Reference Data From Materials Project: {formula:Ni(SbO3)2,spaceGroup:P4_2/mnm,id:mp-505271} |
| RD_532172001287_000 | computation | Reference Data From Materials Project: {formula:AlFe2Mo,spaceGroup:Fm-3m,id:mp-672259} |
| RD_532172440582_000 | computation | Reference Data From Materials Project: {formula:Pr2O3,spaceGroup:P-3m1,id:mp-2063} |
| RD_532176290144_000 | computation | Reference Data From Materials Project: {formula:YbBa3Ru2O9,spaceGroup:P6_3/mmc,id:mp-541743} |
| RD_532179628954_000 | computation | Reference Data From Materials Project: {formula:Ca16Zr9Ta7N7O41,spaceGroup:P1,id:mp-677269} |
| RD_532193116509_000 | computation | Reference Data From Materials Project: {formula:BaDyCo4O7,spaceGroup:P6_3mc,id:mp-18804} |
| RD_532197997793_000 | computation | Reference Data From Materials Project: {formula:PH5NO3F,spaceGroup:P2_1/c,id:mp-759962} |
| RD_532205657449_000 | computation | Reference Data From Materials Project: {formula:Lu,spaceGroup:P6_3/mmc,id:mp-145} |
| RD_532218256224_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_532227327103_000 | computation | Reference Data From Materials Project: {formula:SrGa12O19,spaceGroup:P6_3mc,id:mp-863423} |
| RD_532227463794_000 | computation | Reference Data From Materials Project: {formula:KMnAg3(CN)6,spaceGroup:P312,id:mp-571384} |
| RD_532231610057_000 | computation | Reference Data From Materials Project: {formula:LiH4SNO4,spaceGroup:P2_1/c,id:mp-740717} |
| RD_532250110746_000 | computation | Reference Data From Materials Project: {formula:TlC,spaceGroup:Fm-3m,id:mp-567465} |
| RD_532252088656_000 | computation | Reference Data From Materials Project: {formula:AgSnF6,spaceGroup:P-1,id:mp-10809} |
| RD_532285675778_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556784} |
| RD_532290677279_000 | computation | Reference Data From Materials Project: {formula:SrLiBi,spaceGroup:Pmnb,id:mp-30456} |
| RD_532300819968_000 | computation | Reference Data From Materials Project: {formula:TmNbRu2,spaceGroup:Fm-3m,id:mp-865248} |
| RD_532319375149_000 | computation | Reference Data From Materials Project: {formula:Ni(RhSe2)2,spaceGroup:C2/m,id:mp-4852} |
| RD_532319379792_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)3,spaceGroup:P-6c2,id:mp-540471} |
| RD_532328207335_000 | computation | Reference Data From Materials Project: {formula:Nb2Sn2O7,spaceGroup:Fd-3m,id:mp-556524} |
| RD_532349487148_000 | computation | Reference Data From Materials Project: {formula:Ba7Fe6CuF34,spaceGroup:C2/m,id:mp-553974} |
| RD_532351641391_000 | computation | Reference Data From Materials Project: {formula:SnPt3,spaceGroup:Pm-3m,id:mp-20971} |
| RD_532366204851_000 | computation | Reference Data From Materials Project: {formula:Li2Ti2O5,spaceGroup:Pbcn,id:mp-772049} |
| RD_532373883027_000 | computation | Reference Data From Materials Project: {formula:Li2FeCo3O8,spaceGroup:C2/m,id:mp-763922} |
| RD_532376961719_000 | computation | Reference Data From Materials Project: {formula:As2PHO6,spaceGroup:P2_1/c,id:mp-707231} |
| RD_532395725621_000 | computation | Reference Data From Materials Project: {formula:Gd2NCl3,spaceGroup:Pnab,id:mp-28279} |
| RD_532399738975_000 | computation | Reference Data From Materials Project: {formula:Mn2Hg2O7,spaceGroup:Fd-3m,id:mp-769891} |
| RD_532405726914_000 | computation | Reference Data From Materials Project: {formula:YAuO2,spaceGroup:P6_3/mmc,id:mp-30251} |
| RD_532411108398_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_532423222363_000 | computation | Reference Data From Materials Project: {formula:K4CaU3O12,spaceGroup:Im-3m,id:mp-16137} |
| RD_532445179308_000 | computation | Reference Data From Materials Project: {formula:Li3CuS2,spaceGroup:Ia3,id:mp-766506} |
| RD_532449575421_000 | computation | Reference Data From Materials Project: {formula:Li2Ti(PO3)5,spaceGroup:Pc,id:mp-684066} |
| RD_532472408157_000 | computation | Reference Data From Materials Project: {formula:SnPCl9,spaceGroup:P-1,id:mp-28293} |
| RD_532475496178_000 | computation | Reference Data From Materials Project: {formula:NdCu5,spaceGroup:P6/mmm,id:mp-1140} |
| RD_532482528849_000 | computation | Reference Data From Materials Project: {formula:CsBe4Al4(B3O7)4,spaceGroup:P-43m,id:mp-540725} |
| RD_532483761938_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_532486318124_000 | computation | MgSi 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_GGA'], 'ldau_type': 0} |
| RD_532486486697_000 | computation | Reference Data From Materials Project: {formula:K2S3,spaceGroup:Ccm2_1,id:mp-7667} |
| RD_532487625515_000 | computation | Reference Data From Materials Project: {formula:Be2RhPt,spaceGroup:Fm-3m,id:mp-862600} |
| RD_532504172489_000 | computation | Reference Data From Materials Project: {formula:LiFePHO5,spaceGroup:P1,id:mp-705884} |
| RD_532505102694_000 | computation | Reference Data From Materials Project: {formula:MnFe2Sb2(PO4)6,spaceGroup:R-3,id:mp-743566} |
| RD_532516693155_000 | computation | Reference Data From Materials Project: {formula:ZnH4(CO3)2,spaceGroup:C2/c,id:mp-24714} |
| RD_532520771566_000 | computation | Reference Data From Materials Project: {formula:Cs2NaTiF6,spaceGroup:P-3m1,id:mp-562050} |
| RD_532536881537_000 | computation | Reference Data From Materials Project: {formula:SbOF,spaceGroup:Pbca,id:mp-760092} |
| RD_532548993178_000 | computation | Reference Data From Materials Project: {formula:Rb2Be2Si2O7,spaceGroup:Pnn2,id:mp-557027} |
| RD_532563414166_000 | computation | Reference Data From Materials Project: {formula:Na2MnPCO7,spaceGroup:P1,id:mp-868618} |
| RD_532593245250_000 | computation | Reference Data From Materials Project: {formula:Li3Sb,spaceGroup:P6_3/mmc,id:mp-7955} |
| RD_532612588423_000 | computation | Reference Data From Materials Project: {formula:NiSbS,spaceGroup:P2_13,id:mp-3679} |
| RD_532636093237_000 | computation | Reference Data From Materials Project: {formula:Li2Co2(SiO3)3,spaceGroup:P2_1/c,id:mp-763399} |
| RD_532641857420_000 | computation | CdTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_532644076626_000 | computation | Reference Data From Materials Project: {formula:CsH3O2,spaceGroup:I4_1/amd,id:mp-30089} |
| RD_532657455957_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3Co7O20,spaceGroup:P2/m,id:mp-763055} |
| RD_532667009076_000 | computation | Reference Data From Materials Project: {formula:AcMgTl2,spaceGroup:Fm-3m,id:mp-861735} |
| RD_532669718413_000 | computation | Reference Data From Materials Project: {formula:BeH4NF3,spaceGroup:Pc,id:mp-696961} |
| RD_532675860571_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_532736932033_000 | computation | Reference Data From Materials Project: {formula:MnP2WO8,spaceGroup:P2_1/m,id:mp-777697} |
| RD_532756066061_000 | computation | Reference Data From Materials Project: {formula:Ho(Bi3O5)4,spaceGroup:I23,id:mp-769405} |
| RD_532790731176_000 | computation | Reference Data From Materials Project: {formula:Np(MnGe)2,spaceGroup:I4/mmm,id:mp-21133} |
| RD_532835697884_000 | computation | Reference Data From Materials Project: {formula:HoCd2,spaceGroup:P6/mmm,id:mp-11301} |
| RD_532866880267_000 | computation | Reference Data From Materials Project: {formula:YbSe,spaceGroup:P6_3/mmc,id:mp-10648} |
| RD_532875075214_000 | computation | Reference Data From Materials Project: {formula:PrPO4,spaceGroup:P2_1/c,id:mp-4589} |
| RD_532879530428_000 | computation | Reference Data From Materials Project: {formula:Ca(H8O5)2,spaceGroup:P1,id:mp-626553} |
| RD_532885755030_000 | computation | Reference Data From Materials Project: {formula:LaF3,spaceGroup:P6_3/mmc,id:mp-8354} |
| RD_532893041111_000 | computation | MgSi in AFLOW crystal prototype A9B5_hP28_176_hi_cef. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 0} |
| RD_532912242354_000 | computation | Reference Data From Materials Project: {formula:Na6Fe2C4SO16,spaceGroup:Fd3,id:mp-25759} |
| RD_532923109203_000 | computation | Reference Data From Materials Project: {formula:Ti8Se3,spaceGroup:C2/m,id:mp-679962} |
| RD_532929928211_000 | computation | Reference Data From Materials Project: {formula:Sn2Sb2S5,spaceGroup:Pmcn,id:mp-17835} |
| RD_532930280652_000 | computation | Reference Data From Materials Project: {formula:Li2CaGe,spaceGroup:Fm-3m,id:mp-865986} |
| RD_532937742249_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570437} |
| RD_532948336372_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:R-3m,id:mp-569304} |
| RD_532968123219_000 | computation | Reference Data From Materials Project: {formula:Mo3H8C4SN2Cl6O7,spaceGroup:P2_1/c,id:mp-744073} |
| RD_532991185253_000 | computation | Reference Data From Materials Project: {formula:CrCoO4,spaceGroup:Pmnb,id:mp-766868} |
| RD_532992617107_000 | computation | Reference Data From Materials Project: {formula:MoN,spaceGroup:P6/mmm,id:mp-2355} |
| RD_532995354761_000 | computation | Reference Data From Materials Project: {formula:K4V3S5O23,spaceGroup:P2_1/c,id:mp-579382} |
| RD_532999569890_000 | computation | Reference Data From Materials Project: {formula:ZrSO,spaceGroup:P2_13,id:mp-3519} |
| RD_533010980653_000 | computation | Reference Data From Materials Project: {formula:ZnHgAsHO5,spaceGroup:Pmnb,id:mp-24216} |
| RD_533012900832_000 | computation | Reference Data From Materials Project: {formula:NaSr3TaO6,spaceGroup:R-3c,id:mp-13042} |
| RD_533018133817_000 | computation | Reference Data From Materials Project: {formula:LiSn4Au3,spaceGroup:P6_3mc,id:mp-31301} |
| RD_533019639451_000 | computation | Reference Data From Materials Project: {formula:GdBrO,spaceGroup:P4/nmm,id:mp-29797} |
| RD_533019910175_000 | computation | Reference Data From Materials Project: {formula:Y6Fe23,spaceGroup:Fm-3m,id:mp-30641} |
| RD_533028827802_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764654} |
| RD_533043447963_000 | computation | Reference Data From Materials Project: {formula:ZnFe5O8,spaceGroup:F-43m,id:mp-35033} |
| RD_533060464248_000 | computation | Reference Data From Materials Project: {formula:Ba2UCu2S5,spaceGroup:C2/m,id:mp-555358} |
| RD_533072137133_000 | computation | Reference Data From Materials Project: {formula:Tm2WO6,spaceGroup:C2/c,id:mp-772340} |
| RD_533095525059_000 | computation | Reference Data From Materials Project: {formula:Li5VO4F,spaceGroup:Cc,id:mp-764706} |
| RD_533098648330_000 | computation | Reference Data From Materials Project: {formula:Pr5Sn3,spaceGroup:I4/mcm,id:mp-570696} |
| RD_533113390158_000 | computation | Reference Data From Materials Project: {formula:MnAlAu2,spaceGroup:Fm-3m,id:mp-5491} |
| RD_533137107674_000 | computation | Reference Data From Materials Project: {formula:DyGaPd,spaceGroup:Pmnb,id:mp-22129} |
| RD_533142312686_000 | computation | Reference Data From Materials Project: {formula:ErGeBiO5,spaceGroup:Pcab,id:mp-559109} |
| RD_533169608616_000 | computation | Reference Data From Materials Project: {formula:Zn3Fe2(SeO3)6,spaceGroup:P2_1/c,id:mp-566942} |
| RD_533173846593_000 | computation | Reference Data From Materials Project: {formula:He,spaceGroup:Im-3m,id:mp-23158} |
| RD_533190906037_000 | computation | Reference Data From Materials Project: {formula:Na3AlP2H2O9,spaceGroup:C2/m,id:mp-707530} |
| RD_533192688586_000 | computation | Reference Data From Materials Project: {formula:Ba3SrTa2O9,spaceGroup:P6_3/m,id:mp-540950} |
| RD_533196105531_000 | computation | Reference Data From Materials Project: {formula:YbHfIr2,spaceGroup:Fm-3m,id:mp-865785} |
| RD_533199492881_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-48} |
| RD_533206645232_000 | computation | Reference Data From Materials Project: {formula:Ti10Cu7S20,spaceGroup:Cm,id:mp-674343} |
| RD_533226428589_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_533226637417_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_602131281327_000 and ClusterEnergyAndForces_4atom_Si__TE_602131281327_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_533245707935_000 | computation | Reference Data From Materials Project: {formula:YbInPd2,spaceGroup:Fm-3m,id:mp-865771} |
| RD_533280082925_000 | computation | Ni in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_533307677229_000 | computation | Reference Data From Materials Project: {formula:ReSi2,spaceGroup:I4/mmm,id:mp-12605} |
| RD_533307911232_000 | computation | Reference Data From Materials Project: {formula:Ba2YCu3O7,spaceGroup:Pmmm,id:mp-20674} |
| RD_533324719776_000 | computation | Reference Data From Materials Project: {formula:Tb2SiSeO4,spaceGroup:Pbcm,id:mp-17913} |
| RD_533327069505_000 | computation | Reference Data From Materials Project: {formula:NaErGeO4,spaceGroup:Pcmn,id:mp-17487} |
| RD_533327311475_000 | computation | Reference Data From Materials Project: {formula:TlP2H5O8,spaceGroup:C2/c,id:mp-696762} |
| RD_533338040773_000 | computation | Reference Data From Materials Project: {formula:HfAl,spaceGroup:Ccmm,id:mp-249} |
| RD_533345462080_000 | computation | Reference Data From Materials Project: {formula:U3O8,spaceGroup:Ccmm,id:mp-560402} |
| RD_533353351464_000 | computation | Reference Data From Materials Project: {formula:Na5Te2H36AuO28,spaceGroup:P-1,id:mp-723082} |
| RD_533357570893_000 | computation | Reference Data From Materials Project: {formula:CaInAu,spaceGroup:Pmnb,id:mp-20378} |