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_109538911650_000 | computation | Reference Data From Materials Project: {formula:Ho11Ge10,spaceGroup:I4/mmm,id:mp-9994} |
| RD_109540467488_000 | computation | Reference Data From Materials Project: {formula:K3SbN3(O3F)3,spaceGroup:Ccm2_1,id:mp-555137} |
| RD_109540569785_000 | computation | Reference Data From Materials Project: {formula:U3NbSb5,spaceGroup:P6_3/mcm,id:mp-570831} |
| RD_109571681654_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Mn3Nb2O16,spaceGroup:Cm,id:mp-776061} |
| RD_109574503998_000 | computation | Reference Data From Materials Project: {formula:Sr2Bi2O5,spaceGroup:Pmcn,id:mp-23357} |
| RD_109602886608_000 | computation | Reference Data From Materials Project: {formula:Y2SeO2,spaceGroup:I4/mmm,id:mp-755609} |
| RD_109603776689_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:P-1,id:mp-763179} |
| RD_109608104308_000 | computation | Reference Data From Materials Project: {formula:Li15Si4,spaceGroup:I-43d,id:mp-569849} |
| RD_109613588043_000 | computation | Reference Data From Materials Project: {formula:PaS3,spaceGroup:P6_3/mmc,id:mp-862857} |
| RD_109625777399_000 | computation | OTa in AFLOW crystal prototype AB2_cI24_217_c_abc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_109632340731_000 | computation | Reference Data From Materials Project: {formula:SbPt7,spaceGroup:Fm-3m,id:mp-1030} |
| RD_109650136742_000 | computation | Reference Data From Materials Project: {formula:La3CuSnSe7,spaceGroup:P6_3,id:mp-567753} |
| RD_109651731015_000 | computation | Reference Data From Materials Project: {formula:KTiAsO5,spaceGroup:Pc2_1n,id:mp-6488} |
| RD_109655955415_000 | computation | Reference Data From Materials Project: {formula:Cs(OsO3)2,spaceGroup:Fd-3m,id:mp-559998} |
| RD_109681012797_000 | computation | BN in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_109688488872_000 | computation | Reference Data From Materials Project: {formula:LiMo2P3O13,spaceGroup:P-1,id:mp-32112} |
| RD_109691644380_000 | computation | Reference Data From Materials Project: {formula:K2Te2O5,spaceGroup:P2_1/c,id:mp-29129} |
| RD_109693848601_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:P2_1,id:mp-780827} |
| RD_109694568868_000 | computation | Reference Data From Materials Project: {formula:SrLuCuSe3,spaceGroup:Cmcm,id:mp-568191} |
| RD_109713969670_000 | computation | Reference Data From Materials Project: {formula:LiSiPCO7,spaceGroup:P2_1,id:mp-768161} |
| RD_109717728628_000 | computation | Reference Data From Materials Project: {formula:Na6SiNi2(CO4)4,spaceGroup:Fd3,id:mp-770501} |
| RD_109738816326_000 | computation | Reference Data From Materials Project: {formula:K2Li3NiO4,spaceGroup:P2_1/c,id:mp-774432} |
| RD_109748483406_000 | computation | Reference Data From Materials Project: {formula:Yb16Ba17Zn8Pt4O57,spaceGroup:I4/m,id:mp-680165} |
| RD_109751367522_000 | computation | Reference Data From Materials Project: {formula:CeTl3,spaceGroup:Pm-3m,id:mp-20603} |
| RD_109766726208_000 | computation | Reference Data From Materials Project: {formula:Li2CrNiO4,spaceGroup:Imcm,id:mp-762507} |
| RD_109771396055_000 | computation | Reference Data From Materials Project: {formula:ZrBrO,spaceGroup:R-3m,id:mp-754503} |
| RD_109781425473_000 | computation | Reference Data From Materials Project: {formula:Li15(FeO6)2,spaceGroup:P1,id:mp-762434} |
| RD_109799044414_000 | computation | Reference Data From Materials Project: {formula:Y4Sb3,spaceGroup:I-43d,id:mp-568320} |
| RD_109820615745_000 | computation | Reference Data From Materials Project: {formula:CsBaCr3F12,spaceGroup:C2/c,id:mp-567121} |
| RD_109826721503_000 | computation | Reference Data From Materials Project: {formula:LaRe2W,spaceGroup:F-43m,id:mp-631343} |
| RD_109868511651_000 | computation | Reference Data From Materials Project: {formula:Ba3Ce2C5O15F2,spaceGroup:Cm,id:mp-617840} |
| RD_109870737187_000 | computation | Reference Data From Materials Project: {formula:Mn3Nb(PO4)6,spaceGroup:R3,id:mp-775181} |
| RD_109896693813_000 | computation | Reference Data From Materials Project: {formula:NaCu3O4,spaceGroup:Pm-3n,id:mp-756009} |
| RD_109910339208_000 | computation | Reference Data From Materials Project: {formula:SmC10,spaceGroup:Im3,id:mp-17420} |
| RD_109926963686_000 | computation | Reference Data From Materials Project: {formula:PrCo3,spaceGroup:R-3m,id:mp-571334} |
| RD_109941627295_000 | computation | Reference Data From Materials Project: {formula:Na6Al4Fe(Si4O13)2,spaceGroup:C2/m,id:mp-39647} |
| RD_109981654894_000 | computation | Reference Data From Materials Project: {formula:Li4V3Co3(SbO8)2,spaceGroup:P1,id:mp-765171} |
| RD_109994806275_000 | computation | Reference Data From Materials Project: {formula:HoAlO3,spaceGroup:Pbnm,id:mp-4891} |
| RD_110012509753_000 | computation | Reference Data From Materials Project: {formula:Dy2CoSi2,spaceGroup:C2/m,id:mp-31093} |
| RD_110030301111_000 | computation | Reference Data From Materials Project: {formula:Na6CuO4,spaceGroup:Cc,id:mp-778925} |
| RD_110030951715_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:Cmmm,id:mp-766906} |
| RD_110049527253_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-611426} |
| RD_110063611943_000 | computation | Reference Data From Materials Project: {formula:Li2NiOF2,spaceGroup:P4/nmm,id:mp-765789} |
| RD_110090531125_000 | computation | Reference Data From Materials Project: {formula:HoMg2Cu9,spaceGroup:P6_3/mmc,id:mp-13226} |
| RD_110090817154_000 | computation | Se 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_110093120740_000 | computation | Reference Data From Materials Project: {formula:Pr6Fe13Ge,spaceGroup:I4/mcm,id:mp-643523} |
| RD_110100096508_000 | computation | Reference Data From Materials Project: {formula:Yb2PrDyS6,spaceGroup:P2_1/m,id:mp-561096} |
| RD_110131541125_000 | computation | Reference Data From Materials Project: {formula:Na2Ni3O5,spaceGroup:P-1,id:mp-765675} |
| RD_110147299491_000 | computation | Reference Data From Materials Project: {formula:Li2MnNi3O8,spaceGroup:P-1,id:mp-762610} |
| RD_110151891164_000 | computation | Reference Data From Materials Project: {formula:LiMg6Sc(SiO3)8,spaceGroup:Pc,id:mp-695000} |
| RD_110154037525_000 | computation | Reference Data From Materials Project: {formula:GdAl2,spaceGroup:Fd-3m,id:mp-19923} |
| RD_110191938108_000 | computation | Reference Data From Materials Project: {formula:Li8Mn9O18,spaceGroup:P1,id:mp-765516} |
| RD_110195477424_000 | computation | Reference Data From Materials Project: {formula:NbCrGe,spaceGroup:P-62m,id:mp-21440} |
| RD_110245010773_000 | computation | Reference Data From Materials Project: {formula:Li5V2Ni5O12,spaceGroup:C2,id:mp-769829} |
| RD_110258656688_000 | computation | Reference Data From Materials Project: {formula:Ca21(Zn18Ni)2,spaceGroup:Fd-3m,id:mp-570883} |
| RD_110268154819_000 | computation | Reference Data From Materials Project: {formula:YbBa2RuO6,spaceGroup:Fm-3m,id:mp-12730} |
| RD_110272180563_000 | computation | Reference Data From Materials Project: {formula:CoTe(PbO3)2,spaceGroup:Fm-3m,id:mp-24841} |
| RD_110272842923_000 | computation | Reference Data From Materials Project: {formula:Li2VSi4O11,spaceGroup:C2/c,id:mp-761317} |
| RD_110278183659_000 | computation | Reference Data From Materials Project: {formula:Ca3Cd2,spaceGroup:P4_2/mnm,id:mp-18167} |
| RD_110290659417_000 | computation | Reference Data From Materials Project: {formula:Zr(PO3)4,spaceGroup:C2/c,id:mp-559219} |
| RD_110293023841_000 | computation | Reference Data From Materials Project: {formula:BAsO4,spaceGroup:I-4,id:mp-3277} |
| RD_110321370596_000 | computation | Reference Data From Materials Project: {formula:DyCdHg2,spaceGroup:Fm-3m,id:mp-864884} |
| RD_110323946572_000 | computation | Reference Data From Materials Project: {formula:Mn8O13F3,spaceGroup:P1,id:mp-763224} |
| RD_110334114962_000 | computation | Reference Data From Materials Project: {formula:ZrO,spaceGroup:F-43m,id:mp-33088} |
| RD_110343348068_000 | computation | Reference Data From Materials Project: {formula:Tb3SiCuS7,spaceGroup:P6_3,id:mp-560501} |
| RD_110343412666_000 | computation | Reference Data From Materials Project: {formula:ZrAu4,spaceGroup:Pmnb,id:mp-17813} |
| RD_110354733772_000 | computation | Reference Data From Materials Project: {formula:PrCoO3,spaceGroup:Pnam,id:mp-24849} |
| RD_110355204434_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_110385218191_000 | computation | Reference Data From Materials Project: {formula:HfNi5(BO5)2,spaceGroup:Pmnb,id:mp-565674} |
| RD_110387787918_000 | computation | Reference Data From Materials Project: {formula:Na3Cr11Se20,spaceGroup:Cm,id:mp-676009} |
| RD_110407448687_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_110424576961_000 | computation | Cu in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_110456658508_000 | computation | Reference Data From Materials Project: {formula:K2PrI5,spaceGroup:Pcmn,id:mp-28277} |
| RD_110467340986_000 | computation | Reference Data From Materials Project: {formula:LiSc2Pt,spaceGroup:Fm-3m,id:mp-865444} |
| RD_110478099289_000 | computation | Reference Data From Materials Project: {formula:Tl3(V3S4)8,spaceGroup:P1,id:mp-685403} |
| RD_110497088527_000 | computation | Reference Data From Materials Project: {formula:Na3OsO5,spaceGroup:P3_121,id:mp-555476} |
| RD_110505682445_000 | computation | Reference Data From Materials Project: {formula:BaLi2(MgSi)2,spaceGroup:R-3m,id:mp-570771} |
| RD_110521941774_000 | computation | Reference Data From Materials Project: {formula:CeP5O14,spaceGroup:P1,id:mp-504897} |
| RD_110528681705_000 | computation | Reference Data From Materials Project: {formula:LaCoCu12,spaceGroup:Fm-3c,id:mp-13486} |
| RD_110563323430_000 | computation | Reference Data From Materials Project: {formula:ScSb,spaceGroup:Pm-3m,id:mp-12983} |
| RD_110573914696_000 | computation | Reference Data From Materials Project: {formula:Pm2LiRh,spaceGroup:Fm-3m,id:mp-863673} |
| RD_110581045265_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Nb2V3O16,spaceGroup:Cm,id:mp-775700} |
| RD_110589793964_000 | computation | Reference Data From Materials Project: {formula:V3FeO8,spaceGroup:P1,id:mp-775001} |
| RD_110599055803_000 | computation | Reference Data From Materials Project: {formula:LiMn3(OF3)2,spaceGroup:P-1,id:mp-767125} |
| RD_110607181114_000 | computation | Reference Data From Materials Project: {formula:Sc2Te5O13,spaceGroup:P-1,id:mp-558571} |
| RD_110653685027_000 | computation | Reference Data From Materials Project: {formula:NpAl3,spaceGroup:Pm-3m,id:mp-2573} |
| RD_110655254969_000 | computation | Reference Data From Materials Project: {formula:Er14(InPd)3,spaceGroup:P4_2/nmc,id:mp-571580} |
| RD_110680364716_000 | computation | Reference Data From Materials Project: {formula:Nb2NiO6,spaceGroup:P4_2/mnm,id:mp-767921} |
| RD_110692744486_000 | computation | Reference Data From Materials Project: {formula:Sr5Cd2Sb5F,spaceGroup:Cmcm,id:mp-867155} |
| RD_110701870281_000 | computation | Reference Data From Materials Project: {formula:CoPO4,spaceGroup:Cc,id:mp-850481} |
| RD_110708332006_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-780231} |
| RD_110724092924_000 | computation | Reference Data From Materials Project: {formula:Ce14Gd18O55,spaceGroup:P1,id:mp-685970} |
| RD_110729107888_000 | computation | Reference Data From Materials Project: {formula:Zr6O11,spaceGroup:Pmm2,id:mp-761151} |
| RD_110759712297_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P2_1/c,id:mp-761538} |
| RD_110782593734_000 | computation | Reference Data From Materials Project: {formula:As8S9,spaceGroup:P1,id:mp-673654} |
| RD_110786249656_000 | computation | Reference Data From Materials Project: {formula:GdCu5,spaceGroup:P6/mmm,id:mp-636253} |
| RD_110792885125_000 | computation | AuCu in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_110793373308_000 | computation | Reference Data From Materials Project: {formula:Y(IO3)3,spaceGroup:P2_1/c,id:mp-561108} |
| RD_110798375322_000 | computation | Reference Data From Materials Project: {formula:BiF3,spaceGroup:Pbnm,id:mp-23237} |
| RD_110802210919_000 | computation | Reference Data From Materials Project: {formula:BeGaIr2,spaceGroup:Fm-3m,id:mp-867116} |
| RD_110828874620_000 | computation | Reference Data From Materials Project: {formula:P4(S2O)3,spaceGroup:P2_1/m,id:mp-29204} |
| RD_110829157387_000 | computation | Reference Data From Materials Project: {formula:Li4VP2O9,spaceGroup:Pna2_1,id:mp-763282} |
| RD_110868701749_000 | computation | CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_110871532091_000 | computation | Reference Data From Materials Project: {formula:CeScGe,spaceGroup:I4/mmm,id:mp-16275} |
| RD_110925747930_000 | computation | Reference Data From Materials Project: {formula:YbS,spaceGroup:Fm-3m,id:mp-1820} |
| RD_110926226741_000 | computation | BHf in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_110928976657_000 | computation | Reference Data From Materials Project: {formula:Li2Nb(PO4)2,spaceGroup:P2_1/c,id:mp-757817} |
| RD_110931412239_000 | computation | Reference Data From Materials Project: {formula:RbAs2H5O8,spaceGroup:Pbca,id:mp-699453} |
| RD_110950898150_000 | computation | Reference Data From Materials Project: {formula:Ho2(Ni2B)5,spaceGroup:Pbca,id:mp-568440} |
| RD_110959871946_000 | computation | Reference Data From Materials Project: {formula:Ca2Al3Si3HO13,spaceGroup:Pmcn,id:mp-23915} |
| RD_110977730715_000 | computation | Reference Data From Materials Project: {formula:MnCo5O12,spaceGroup:C2/m,id:mp-771464} |
| RD_110983249382_000 | computation | Reference Data From Materials Project: {formula:Ca3(SiIr)4,spaceGroup:I-43m,id:mp-11176} |
| RD_110989860429_000 | computation | Reference Data From Materials Project: {formula:Li2H4(SO4)3,spaceGroup:Pccn,id:mp-720254} |
| RD_110996433721_000 | computation | Reference Data From Materials Project: {formula:Be2Re,spaceGroup:P6_3/mmc,id:mp-11275} |
| RD_111014153845_000 | computation | Reference Data From Materials Project: {formula:HgCS(OF)3,spaceGroup:P-1,id:mp-560125} |
| RD_111018504195_000 | computation | Reference Data From Materials Project: {formula:CoH4C4(NCl2)2,spaceGroup:P2_1/c,id:mp-709540} |
| RD_111020487298_000 | computation | Reference Data From Materials Project: {formula:UV2O8,spaceGroup:Pnam,id:mp-561207} |
| RD_111027376340_000 | computation | Reference Data From Materials Project: {formula:Hf5N5O2,spaceGroup:C2/m,id:mp-761032} |
| RD_111027408548_000 | computation | Unstable stacking energy (gamma_us) fcc Ag at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_111028518450_000 | computation | Reference Data From Materials Project: {formula:Na5Bi2As(CO4)4,spaceGroup:F222,id:mp-776274} |
| RD_111038455050_000 | computation | Reference Data From Materials Project: {formula:LiMg2Zn,spaceGroup:Fm-3m,id:mp-864762} |
| RD_111042281343_000 | computation | Reference Data From Materials Project: {formula:ScAuO2,spaceGroup:P6_3/mmc,id:mp-11023} |
| RD_111123294454_000 | computation | Reference Data From Materials Project: {formula:Dy2(GePt3)3,spaceGroup:C2/c,id:mp-641314} |
| RD_111125343339_000 | computation | Reference Data From Materials Project: {formula:CsYO2,spaceGroup:P6_3/mmc,id:mp-541044} |
| RD_111125411170_000 | computation | Reference Data From Materials Project: {formula:NaTiO2,spaceGroup:Fd-3m,id:mp-761087} |
| RD_111127127416_000 | computation | Reference Data From Materials Project: {formula:RbAu(SeO4)2,spaceGroup:C2/m,id:mp-557122} |
| RD_111142940011_000 | computation | Reference Data From Materials Project: {formula:GdCd3,spaceGroup:P6_3/mmc,id:mp-22138} |
| RD_111150619605_000 | computation | Reference Data From Materials Project: {formula:AlAu2,spaceGroup:Pmnb,id:mp-569558} |
| RD_111160357567_000 | computation | Reference Data From Materials Project: {formula:Na2Si4Cu5O14,spaceGroup:P-1,id:mp-573024} |
| RD_111175865886_000 | computation | Reference Data From Materials Project: {formula:CaTiO3,spaceGroup:Pm-3m,id:mp-5827} |
| RD_111176678377_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:P3_1,id:mp-765917} |
| RD_111178915526_000 | computation | Reference Data From Materials Project: {formula:Ca2BiAu,spaceGroup:Fm-3m,id:mp-867799} |
| RD_111183730689_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2(PO4)3,spaceGroup:R-3,id:mp-31706} |
| RD_111187931689_000 | computation | Reference Data From Materials Project: {formula:Nd4Mg3Co2,spaceGroup:P2/m,id:mp-567369} |
| RD_111197448822_000 | computation | Reference Data From Materials Project: {formula:PmCaPt2,spaceGroup:Fm-3m,id:mp-862886} |
| RD_111197946721_000 | computation | Reference Data From Materials Project: {formula:Li3Nb(CuO2)4,spaceGroup:C2/m,id:mp-755755} |
| RD_111202429862_000 | computation | Reference Data From Materials Project: {formula:PbO,spaceGroup:P4/nmm,id:mp-19921} |
| RD_111211599234_000 | computation | Reference Data From Materials Project: {formula:La2AgRu,spaceGroup:Fm-3m,id:mp-867798} |
| RD_111214061554_000 | computation | Reference Data From Materials Project: {formula:CrFe2O5,spaceGroup:Cmcm,id:mp-769957} |
| RD_111232043967_000 | computation | Ga in AFLOW crystal prototype A_oC8_64_f (alpha-Gallium). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_111255851525_000 | computation | Reference Data From Materials Project: {formula:Cr3Ru,spaceGroup:Pm-3n,id:mp-1272} |
| RD_111268015513_000 | computation | Reference Data From Materials Project: {formula:ThSbRh,spaceGroup:F-43m,id:mp-10623} |
| RD_111309093411_000 | computation | Reference Data From Materials Project: {formula:Ho2Ru2O7,spaceGroup:Fd-3m,id:mp-30889} |
| RD_111319106491_000 | computation | Reference Data From Materials Project: {formula:BaSm4Si3SeO12,spaceGroup:P6_3,id:mp-39866} |
| RD_111326316479_000 | computation | Reference Data From Materials Project: {formula:Li4TiCu3(PO4)4,spaceGroup:P1,id:mp-760136} |
| RD_111329854840_000 | computation | Reference Data From Materials Project: {formula:Li2TiCuO4,spaceGroup:I-4m2,id:mp-757583} |
| RD_111333697957_000 | computation | Reference Data From Materials Project: {formula:AgAsF7,spaceGroup:Pmnb,id:mp-4807} |
| RD_111343772079_000 | computation | He in AFLOW crystal prototype A_hP1_191_a (Simple Hexagonal Lattice). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_111359223233_000 | computation | Reference Data From Materials Project: {formula:TaPNCl7,spaceGroup:P2_1/c,id:mp-570489} |
| RD_111366324504_000 | computation | Reference Data From Materials Project: {formula:Ce(SiPd)2,spaceGroup:I4/mmm,id:mp-3826} |
| RD_111379606781_000 | computation | Reference Data From Materials Project: {formula:Ba2CaWO6,spaceGroup:Fm-3m,id:mp-18977} |
| RD_111392134296_000 | computation | Reference Data From Materials Project: {formula:Rb2CoPb(NO2)6,spaceGroup:Fm3,id:mp-24874} |
| RD_111400388168_000 | computation | Reference Data From Materials Project: {formula:Dy2AgRu,spaceGroup:Fm-3m,id:mp-865161} |
| RD_111402904590_000 | computation | Reference Data From Materials Project: {formula:HoAl3(PbO4)2,spaceGroup:Pn-3m,id:mp-8888} |
| RD_111417964970_000 | computation | Reference Data From Materials Project: {formula:K2SnPCO7,spaceGroup:P2_1/m,id:mp-772799} |
| RD_111445580847_000 | computation | Reference Data From Materials Project: {formula:LiCo3OF5,spaceGroup:P1,id:mp-764144} |
| RD_111445655047_000 | computation | Reference Data From Materials Project: {formula:NaP4N7,spaceGroup:C2/c,id:mp-29598} |
| RD_111447915486_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_762518484034_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_762518484034_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_111449033526_000 | computation | Reference Data From Materials Project: {formula:MnPt3,spaceGroup:Pm-3m,id:mp-1180} |
| RD_111460529695_000 | computation | Reference Data From Materials Project: {formula:YbGaAu2,spaceGroup:Fm-3m,id:mp-865748} |
| RD_111465429165_000 | computation | Reference Data From Materials Project: {formula:CrOF,spaceGroup:P2_1/m,id:mp-764359} |
| RD_111469130240_000 | computation | Reference Data From Materials Project: {formula:Co3NiO8,spaceGroup:P6_3mc,id:mp-773140} |
| RD_111471655540_000 | computation | SeZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_111495422605_000 | computation | Reference Data From Materials Project: {formula:Li3Ni5O8,spaceGroup:C2/m,id:mp-762213} |
| RD_111507565926_000 | computation | Reference Data From Materials Project: {formula:Li2CoP2O7,spaceGroup:P-42_1m,id:mp-761663} |
| RD_111518066748_000 | computation | Reference Data From Materials Project: {formula:Tm2AlOs,spaceGroup:Fm-3m,id:mp-865283} |
| RD_111520018052_000 | computation | Reference Data From Materials Project: {formula:K22Nb13In11(PO5)24,spaceGroup:P1,id:mp-695298} |
| RD_111524714307_000 | computation | Reference Data From Materials Project: {formula:Na5Co2As(CO4)4,spaceGroup:F222,id:mp-779756} |
| RD_111529217504_000 | computation | Reference Data From Materials Project: {formula:ZrCoAs,spaceGroup:F-43m,id:mp-961689} |
| RD_111540677255_000 | computation | Reference Data From Materials Project: {formula:VCo3,spaceGroup:P6_3/mmc,id:mp-542614} |
| RD_111555094652_000 | computation | Ne in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_111575489680_000 | computation | Reference Data From Materials Project: {formula:GaPd2,spaceGroup:Pmnb,id:mp-1869} |
| RD_111578095484_000 | computation | Reference Data From Materials Project: {formula:SrZnF4,spaceGroup:I4_1/a,id:mp-5078} |
| RD_111594048942_000 | computation | Reference Data From Materials Project: {formula:CeZn,spaceGroup:Pm-3m,id:mp-986} |
| RD_111602506095_000 | computation | Reference Data From Materials Project: {formula:Li31Zr2As13,spaceGroup:R3m,id:mp-34355} |
| RD_111612845682_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(CO3)4,spaceGroup:P2_1,id:mp-763612} |
| RD_111616329786_000 | computation | Reference Data From Materials Project: {formula:K2W4O13,spaceGroup:P1,id:mp-761775} |
| RD_111617361712_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_120183859076_000 and ClusterEnergyAndForces_6atom_Si__TE_120183859076_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_111618836142_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_111620470725_000 | computation | Reference Data From Materials Project: {formula:Gd3Co11B4,spaceGroup:P6/mmm,id:mp-605854} |
| RD_111631400919_000 | computation | Reference Data From Materials Project: {formula:LiIO3,spaceGroup:P2_1cn,id:mp-22994} |
| RD_111641127517_000 | computation | Reference Data From Materials Project: {formula:Li2MnNi3O8,spaceGroup:R-3m,id:mp-771810} |
| RD_111652753638_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_111654915348_000 | computation | Reference Data From Materials Project: {formula:Li7B18O,spaceGroup:Pm,id:mp-675734} |
| RD_111663487955_000 | computation | Reference Data From Materials Project: {formula:Ca2PdWO6,spaceGroup:Fm-3m,id:mp-19159} |
| RD_111677222635_000 | computation | Reference Data From Materials Project: {formula:Mn2Fe(CN)6,spaceGroup:P-31m,id:mp-567650} |
| RD_111687143533_000 | computation | Reference Data From Materials Project: {formula:Na3ReO5,spaceGroup:P3_121,id:mp-28205} |
| RD_111697296094_000 | computation | Reference Data From Materials Project: {formula:NiMoO4,spaceGroup:C2/m,id:mp-541511} |
| RD_111710993422_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_111714769779_000 | computation | Reference Data From Materials Project: {formula:KCuSe,spaceGroup:P6_3/mmc,id:mp-7435} |
| RD_111736738726_000 | computation | Reference Data From Materials Project: {formula:La3Mn3O10,spaceGroup:P1,id:mp-761423} |
| RD_111765842470_000 | computation | Reference Data From Materials Project: {formula:BiPt,spaceGroup:P6_3/mmc,id:mp-22923} |
| RD_111773540380_000 | computation | Reference Data From Materials Project: {formula:NaLiMn2Fe4(PO4)6,spaceGroup:P1,id:mp-777193} |
| RD_111788829065_000 | computation | Reference Data From Materials Project: {formula:Lu2AgHg,spaceGroup:Fm-3m,id:mp-865446} |
| RD_111805646881_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_111816960334_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(CoO3)2,spaceGroup:C2/m,id:mp-761602} |
| RD_111819455064_000 | computation | Reference Data From Materials Project: {formula:Fe13Cu5O24,spaceGroup:P-1,id:mp-763652} |
| RD_111853990496_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764991} |
| RD_111865135723_000 | computation | Reference Data From Materials Project: {formula:La23Mg4Ni7,spaceGroup:P6_3mc,id:mp-581781} |
| RD_111880575027_000 | computation | Reference Data From Materials Project: {formula:NaSmAu2,spaceGroup:Fm-3m,id:mp-865111} |
| RD_111889715331_000 | computation | Reference Data From Materials Project: {formula:GaCuTe2,spaceGroup:I-42d,id:mp-3839} |
| RD_111894129230_000 | computation | Reference Data From Materials Project: {formula:SiCu2Se3,spaceGroup:Cc,id:mp-15896} |
| RD_111909262805_000 | computation | Reference Data From Materials Project: {formula:CuBr,spaceGroup:P4/nmm,id:mp-22917} |
| RD_111932519370_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P-31m,id:mp-557194} |
| RD_111968599993_000 | computation | Reference Data From Materials Project: {formula:AlBiTeCl4,spaceGroup:I-4,id:mp-628665} |
| RD_111996816655_000 | computation | Reference Data From Materials Project: {formula:LaNiO3,spaceGroup:R-3c,id:mp-19339} |
| RD_112025638154_000 | computation | Reference Data From Materials Project: {formula:Na4Zr2(GeO4)3,spaceGroup:R-3,id:mp-557109} |
| RD_112035024060_000 | computation | Reference Data From Materials Project: {formula:LiAc2Ru,spaceGroup:Fm-3m,id:mp-862686} |
| RD_112036244547_000 | computation | Reference Data From Materials Project: {formula:Li4MnFe3(BO3)4,spaceGroup:P1,id:mp-779067} |
| RD_112040693215_000 | computation | Reference Data From Materials Project: {formula:Na2H6C4O7,spaceGroup:C2/c,id:mp-699317} |
| RD_112048096500_000 | computation | Reference Data From Materials Project: {formula:Li2ZnGe,spaceGroup:F-43m,id:mp-12411} |
| RD_112050475718_000 | computation | Reference Data From Materials Project: {formula:Na2NiH8(SO6)2,spaceGroup:P2_1/c,id:mp-542790} |
| RD_112070702906_000 | computation | Reference Data From Materials Project: {formula:Ba3Fe2Cl2O5,spaceGroup:I2_13,id:mp-565952} |
| RD_112074222345_000 | computation | Reference Data From Materials Project: {formula:MnNbAs,spaceGroup:F-43m,id:mp-961666} |
| RD_112080132913_000 | computation | Reference Data From Materials Project: {formula:Pr2SnHg,spaceGroup:Fm-3m,id:mp-861510} |
| RD_112097844714_000 | computation | Reference Data From Materials Project: {formula:Mg3Au,spaceGroup:P-3c1,id:mp-1557} |
| RD_112134032145_000 | computation | Reference Data From Materials Project: {formula:FeCl2,spaceGroup:R-3m,id:mp-23229} |
| RD_112137414335_000 | computation | Reference Data From Materials Project: {formula:LaCO,spaceGroup:C2/m,id:mp-27311} |
| RD_112150850098_000 | computation | Reference Data From Materials Project: {formula:K2PtS15,spaceGroup:Cc,id:mp-652663} |
| RD_112151650119_000 | computation | GaN 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_112164462819_000 | computation | Reference Data From Materials Project: {formula:Th(TeO3)2,spaceGroup:P2_1/c,id:mp-541285} |
| RD_112169899890_000 | computation | Reference Data From Materials Project: {formula:LiH3O2,spaceGroup:C2/m,id:mp-27281} |
| RD_112182341654_000 | computation | Reference Data From Materials Project: {formula:CuGeO3,spaceGroup:Pmcm,id:mp-21344} |
| RD_112188668480_000 | computation | MgO in AFLOW crystal prototype AB_oI48_72_3j_3j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_112202791845_000 | computation | Reference Data From Materials Project: {formula:LiCoPCO7,spaceGroup:P2_1,id:mp-633471} |
| RD_112204382129_000 | computation | Reference Data From Materials Project: {formula:ErGa2,spaceGroup:P6/mmm,id:mp-2422} |
| RD_112221860477_000 | computation | Reference Data From Materials Project: {formula:Na2Te4O9,spaceGroup:P-1,id:mp-28904} |
| RD_112224293292_000 | computation | Reference Data From Materials Project: {formula:Lu4CoB13,spaceGroup:P4/mnc,id:mp-20518} |
| RD_112235812474_000 | computation | Reference Data From Materials Project: {formula:GaFeCo2,spaceGroup:Fm-3m,id:mp-30551} |
| RD_112236799418_000 | computation | Reference Data From Materials Project: {formula:Li3Pd,spaceGroup:Fm-3m,id:mp-11489} |
| RD_112240046830_000 | computation | Reference Data From Materials Project: {formula:ZrSiPd,spaceGroup:F-43m,id:mp-961661} |
| RD_112243648162_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2O7,spaceGroup:P-1,id:mp-772396} |
| RD_112245679986_000 | computation | Reference Data From Materials Project: {formula:PdF2,spaceGroup:Pa3,id:mp-20284} |
| RD_112261175417_000 | computation | Reference Data From Materials Project: {formula:Li2U(WO5)2,spaceGroup:P2_122_1,id:mp-775746} |
| RD_112278286030_000 | computation | Reference Data From Materials Project: {formula:RbLiMnP3HO10,spaceGroup:Cc,id:mp-763847} |
| RD_112318658804_000 | computation | Reference Data From Materials Project: {formula:Li2CuF5,spaceGroup:P2_1/c,id:mp-781976} |
| RD_112331836089_000 | computation | Reference Data From Materials Project: {formula:ScInAg2,spaceGroup:Fm-3m,id:mp-30347} |
| RD_112342002393_000 | computation | Reference Data From Materials Project: {formula:La(SiAu)2,spaceGroup:I4/mmm,id:mp-11859} |
| RD_112395949648_000 | computation | Reference Data From Materials Project: {formula:DyBRh3,spaceGroup:Pm-3m,id:mp-3183} |
| RD_112400542583_000 | computation | Reference Data From Materials Project: {formula:CeAgHg2,spaceGroup:Fm-3m,id:mp-865885} |
| RD_112410734508_000 | computation | Reference Data From Materials Project: {formula:HfCo,spaceGroup:Pm-3m,id:mp-2027} |
| RD_112439048567_000 | computation | Reference Data From Materials Project: {formula:Rb2SeCl6,spaceGroup:Fm-3m,id:mp-27829} |
| RD_112445028435_000 | computation | Reference Data From Materials Project: {formula:Li3V3CrO8,spaceGroup:P1,id:mp-769596} |
| RD_112448273967_000 | computation | Reference Data From Materials Project: {formula:LuSi2,spaceGroup:P6/mmm,id:mp-1103} |
| RD_112449110091_000 | computation | MnSi in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_112454661906_000 | computation | Reference Data From Materials Project: {formula:MnAlF5,spaceGroup:Cmcm,id:mp-556284} |
| RD_112475531345_000 | computation | Reference Data From Materials Project: {formula:Ac2CuSn,spaceGroup:Fm-3m,id:mp-865470} |
| RD_112523980679_000 | computation | Reference Data From Materials Project: {formula:TeO2,spaceGroup:P4_2/mnm,id:mp-2237} |
| RD_112536776547_000 | computation | Reference Data From Materials Project: {formula:Tl3(V3S4)8,spaceGroup:P1,id:mp-677069} |
| RD_112566615634_000 | computation | Reference Data From Materials Project: {formula:LuHO2,spaceGroup:P2_1nm,id:mp-753947} |
| RD_112589831388_000 | computation | Reference Data From Materials Project: {formula:Pr2IrPd,spaceGroup:Fm-3m,id:mp-861483} |
| RD_112592281939_000 | computation | Reference Data From Materials Project: {formula:InSi2P(H3C)8,spaceGroup:P-1,id:mp-569070} |
| RD_112635542244_000 | computation | Reference Data From Materials Project: {formula:NaNdO2,spaceGroup:I4_1/amd,id:mp-8128} |
| RD_112647878657_000 | computation | Reference Data From Materials Project: {formula:La3Si2,spaceGroup:P4/mbm,id:mp-10162} |
| RD_112673549851_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_112675406021_000 | computation | Reference Data From Materials Project: {formula:Li6Co6O5F11,spaceGroup:Cm,id:mp-850986} |
| RD_112681644881_000 | computation | Reference Data From Materials Project: {formula:Li2Co3(P2O7)2,spaceGroup:P-1,id:mp-540469} |
| RD_112684763554_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_537994396657_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_537994396657_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_112689241819_000 | computation | Reference Data From Materials Project: {formula:Tb3P4Pd7,spaceGroup:C2/m,id:mp-569431} |
| RD_112700890697_000 | computation | Reference Data From Materials Project: {formula:Li2MoF6,spaceGroup:P4_2/mnm,id:mp-556065} |
| RD_112712925160_000 | computation | Reference Data From Materials Project: {formula:CaYHg2,spaceGroup:Fm-3m,id:mp-866223} |
| RD_112718588825_000 | computation | Reference Data From Materials Project: {formula:MgTlRh2,spaceGroup:Fm-3m,id:mp-864902} |
| RD_112718787335_000 | computation | Reference Data From Materials Project: {formula:Pr2Mo15O28,spaceGroup:P1,id:mp-33652} |
| RD_112719043070_000 | computation | Reference Data From Materials Project: {formula:Sc3CoC4,spaceGroup:Immm,id:mp-5075} |
| RD_112742886670_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_112743129479_000 | computation | Reference Data From Materials Project: {formula:LaMnO3,spaceGroup:Pbnm,id:mp-34109} |
| RD_112747393644_000 | computation | Reference Data From Materials Project: {formula:CsInO2,spaceGroup:P6_3/mmc,id:mp-755004} |
| RD_112747728377_000 | computation | Reference Data From Materials Project: {formula:Nd2Mo2O7,spaceGroup:Fd-3m,id:mp-33803} |
| RD_112757613649_000 | computation | Reference Data From Materials Project: {formula:Nb5N6,spaceGroup:P6_3/mcm,id:mp-7234} |
| RD_112764892840_000 | computation | Reference Data From Materials Project: {formula:Ba4Pb3O10,spaceGroup:P1,id:mp-752906} |
| RD_112764979621_000 | computation | Reference Data From Materials Project: {formula:LiMn3(BO3)3,spaceGroup:P-1,id:mp-781682} |
| RD_112798396990_000 | computation | Reference Data From Materials Project: {formula:MnV3Cu2(PO4)6,spaceGroup:R3,id:mp-868628} |
| RD_112810311692_000 | computation | Reference Data From Materials Project: {formula:Ba(AgS)2,spaceGroup:P-3m1,id:mp-8579} |
| RD_112822985329_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_373479556931_000 and ClusterEnergyAndForces_3atom_Si__TE_373479556931_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_112839244602_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_112839897662_000 | computation | Reference Data From Materials Project: {formula:AlCr3B4,spaceGroup:Pmmm,id:mp-637575} |
| RD_112841968226_000 | computation | Reference Data From Materials Project: {formula:Li8Cr2O9,spaceGroup:P-1,id:mp-770861} |
| RD_112843973849_000 | computation | Reference Data From Materials Project: {formula:Ti2CdO6,spaceGroup:P2_1,id:mp-676240} |
| RD_112857969482_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2O3,spaceGroup:P2_1/c,id:mp-769784} |
| RD_112883776655_000 | computation | Reference Data From Materials Project: {formula:VTc,spaceGroup:Pm-3m,id:mp-2540} |
| RD_112885417685_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2Ni3O10,spaceGroup:P-1,id:mp-771234} |
| RD_112939529449_000 | computation | Reference Data From Materials Project: {formula:LiFe5(OF2)4,spaceGroup:F222,id:mp-782691} |
| RD_112940819406_000 | computation | Reference Data From Materials Project: {formula:Lu2IrRh,spaceGroup:Fm-3m,id:mp-865623} |
| RD_112950786537_000 | computation | Reference Data From Materials Project: {formula:YbNdHg2,spaceGroup:Fm-3m,id:mp-865158} |
| RD_112965100026_000 | computation | Reference Data From Materials Project: {formula:LiAlSiO4,spaceGroup:P6_222,id:mp-558713} |
| RD_112989777479_000 | computation | Reference Data From Materials Project: {formula:Zn2Ni3O5,spaceGroup:C2/m,id:mp-763705} |
| RD_113001891618_000 | computation | AgO in AFLOW crystal prototype A2B_cP6_224_b_a (Cuprite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_113004493293_000 | computation | Reference Data From Materials Project: {formula:ErPtF7,spaceGroup:P2_1/c,id:mp-18341} |
| RD_113008941686_000 | computation | Reference Data From Materials Project: {formula:Ge2Sb2Te5,spaceGroup:P-3m1,id:mp-3534} |
| RD_113050711045_000 | computation | Reference Data From Materials Project: {formula:AuCl3,spaceGroup:P2_1/c,id:mp-27647} |
| RD_113055925134_000 | computation | Reference Data From Materials Project: {formula:Mn2FeO4,spaceGroup:I4_1/amd,id:mp-770096} |
| RD_113064892143_000 | computation | FeSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_113098372486_000 | computation | Reference Data From Materials Project: {formula:Ag4PIO4,spaceGroup:P2_1/m,id:mp-553924} |
| RD_113098830661_000 | computation | Reference Data From Materials Project: {formula:KZr2(AsO4)3,spaceGroup:R-3c,id:mp-541282} |
| RD_113108142159_000 | computation | Ge in AFLOW crystal prototype A_hR8_148_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_113115385312_000 | computation | Reference Data From Materials Project: {formula:LuTa3O9,spaceGroup:P2_1/m,id:mp-756704} |
| RD_113126995450_000 | computation | Reference Data From Materials Project: {formula:SmMg2,spaceGroup:Fd-3m,id:mp-529} |
| RD_113127870543_000 | computation | Reference Data From Materials Project: {formula:Li4V2Fe3Sb3O16,spaceGroup:P1,id:mp-777892} |
| RD_113147185213_000 | computation | Reference Data From Materials Project: {formula:Tl4CuTe3,spaceGroup:I4/mcm,id:mp-34765} |
| RD_113148731159_000 | computation | Reference Data From Materials Project: {formula:KLiB4O7,spaceGroup:P2_12_12_1,id:mp-6648} |
| RD_113149633823_000 | computation | Reference Data From Materials Project: {formula:Li8VO5F,spaceGroup:P6_3,id:mp-868364} |
| RD_113152694359_000 | computation | Reference Data From Materials Project: {formula:DySnAu2,spaceGroup:Fm-3m,id:mp-866287} |
| RD_113155777572_000 | computation | Reference Data From Materials Project: {formula:TmCd3,spaceGroup:Ccmm,id:mp-30502} |
| RD_113172338164_000 | computation | Reference Data From Materials Project: {formula:ZrCoO3,spaceGroup:R-3,id:mp-761293} |
| RD_113194322264_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_113202586291_000 | computation | Reference Data From Materials Project: {formula:H8PtCN8,spaceGroup:P2_1/c,id:mp-567511} |
| RD_113205073016_000 | computation | Reference Data From Materials Project: {formula:ScIO,spaceGroup:C2/m,id:mp-559760} |
| RD_113221237335_000 | computation | Reference Data From Materials Project: {formula:TiAlPt,spaceGroup:P6_3/mmc,id:mp-570713} |
| RD_113256498159_000 | computation | Reference Data From Materials Project: {formula:LiCd2Pd,spaceGroup:Fm-3m,id:mp-867196} |
| RD_113266161333_000 | computation | Reference Data From Materials Project: {formula:Li7Y7Zr9S32,spaceGroup:P1,id:mp-767467} |
| RD_113270256508_000 | computation | Reference Data From Materials Project: {formula:URh3,spaceGroup:Pm-3m,id:mp-1150} |
| RD_113302123188_000 | computation | Co in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_113318634752_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-850992} |
| RD_113325547033_000 | computation | Reference Data From Materials Project: {formula:Li6Ge2O7,spaceGroup:P2_1/c,id:mp-27968} |
| RD_113352043886_000 | computation | Reference Data From Materials Project: {formula:BaNbS3,spaceGroup:P6_3/mmc,id:mp-35143} |
| RD_113368527772_000 | computation | Reference Data From Materials Project: {formula:Ho2O3,spaceGroup:Pn-3m,id:mp-685148} |
| RD_113370138119_000 | computation | Reference Data From Materials Project: {formula:ZrGe2,spaceGroup:Ccmm,id:mp-2430} |
| RD_113370961163_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_113372218200_000 | computation | Reference Data From Materials Project: {formula:Sr(H2N)2,spaceGroup:P2_1/c,id:mp-643905} |
| RD_113406733104_000 | computation | Reference Data From Materials Project: {formula:ScP,spaceGroup:Fm-3m,id:mp-2807} |
| RD_113416492991_000 | computation | Reference Data From Materials Project: {formula:FeS,spaceGroup:P6_3mc,id:mp-616476} |
| RD_113439939287_000 | computation | Reference Data From Materials Project: {formula:HgMoO4,spaceGroup:C2/c,id:mp-19363} |
| RD_113459260111_000 | computation | Reference Data From Materials Project: {formula:USe2,spaceGroup:P-62m,id:mp-8591} |
| RD_113481846589_000 | computation | Reference Data From Materials Project: {formula:UIn3,spaceGroup:Pm-3m,id:mp-20941} |
| RD_113498450789_000 | computation | Reference Data From Materials Project: {formula:Sr2P6Rh7,spaceGroup:P-42_1m,id:mp-669387} |
| RD_113498662383_000 | computation | Reference Data From Materials Project: {formula:Hf,spaceGroup:P6_3/mmc,id:mp-103} |
| RD_113535369807_000 | computation | Reference Data From Materials Project: {formula:LaMg(BO2)5,spaceGroup:P2_1/c,id:mp-557758} |
| RD_113545061641_000 | computation | Reference Data From Materials Project: {formula:Li3NbFe3O8,spaceGroup:P-1,id:mp-763729} |
| RD_113559175081_000 | computation | OTi in AFLOW crystal prototype A9B5_aP28_2_9i_ac4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_113563550748_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_113565569770_000 | computation | Reference Data From Materials Project: {formula:TaSe2,spaceGroup:P6_3/mmc,id:mp-501} |
| RD_113565582295_000 | computation | Reference Data From Materials Project: {formula:LuAlB4,spaceGroup:Pmcb,id:mp-8631} |
| RD_113565737544_000 | computation | Reference Data From Materials Project: {formula:CdH12C2(NCl2)2,spaceGroup:Cmce,id:mp-698416} |
| RD_113585591749_000 | computation | Reference Data From Materials Project: {formula:ReH8(NCl3)2,spaceGroup:Fm-3m,id:mp-632724} |
| RD_113599323214_000 | computation | Reference Data From Materials Project: {formula:K2Fe2P2O7F2,spaceGroup:Pcnb,id:mp-651601} |
| RD_113613508498_000 | computation | Reference Data From Materials Project: {formula:Li13Sn5,spaceGroup:P-3m1,id:mp-30769} |
| RD_113626186899_000 | computation | Reference Data From Materials Project: {formula:YbTe,spaceGroup:Fm-3m,id:mp-1779} |
| RD_113637716549_000 | computation | Reference Data From Materials Project: {formula:Cs2TiCl6,spaceGroup:Fm-3m,id:mp-27828} |
| RD_113641954499_000 | computation | AlO in AFLOW crystal prototype A2B3_oC20_63_ac_cf (metal-oxide; Al2O3, ICSD #161062). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_113657509941_000 | computation | Reference Data From Materials Project: {formula:Ce2(Ni7B2)3,spaceGroup:Fm-3m,id:mp-541851} |
| RD_113659072253_000 | computation | Reference Data From Materials Project: {formula:Li2BiS2,spaceGroup:Pnnm,id:mp-754085} |
| RD_113660519905_000 | computation | Reference Data From Materials Project: {formula:NaFe(SiO3)2,spaceGroup:C2/c,id:mp-510615} |
| RD_113661239246_000 | computation | Reference Data From Materials Project: {formula:LaSnF7,spaceGroup:P2_1/c,id:mp-18566} |
| RD_113663462046_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P-1,id:mp-850881} |
| RD_113666947166_000 | computation | Reference Data From Materials Project: {formula:Li4Cr5SbO12,spaceGroup:C2/m,id:mp-775869} |
| RD_113668596373_000 | computation | Reference Data From Materials Project: {formula:Pr4Se3N2,spaceGroup:C2/c,id:mp-31303} |
| RD_113684092097_000 | computation | Reference Data From Materials Project: {formula:MnH8(BrO2)2,spaceGroup:P2_1/c,id:mp-540545} |
| RD_113686544618_000 | computation | Reference Data From Materials Project: {formula:GaPO4,spaceGroup:P3_121,id:mp-4122} |
| RD_113707524333_000 | computation | Reference Data From Materials Project: {formula:TaN,spaceGroup:P-62m,id:mp-1279} |
| RD_113716002023_000 | computation | Reference Data From Materials Project: {formula:KH3C2S2O,spaceGroup:P-1,id:mp-555919} |
| RD_113738719481_000 | computation | Reference Data From Materials Project: {formula:ZrO2,spaceGroup:Fm-3m,id:mp-1565} |
| RD_113791158323_000 | computation | Reference Data From Materials Project: {formula:La3O2F5,spaceGroup:P1,id:mp-675834} |
| RD_113795485419_000 | computation | CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_113799362351_000 | computation | Reference Data From Materials Project: {formula:Li6Co3Sb(PO4)6,spaceGroup:P1,id:mp-775672} |
| RD_113805575800_000 | computation | Reference Data From Materials Project: {formula:Mn3Au,spaceGroup:P4/mmm,id:mp-640079} |
| RD_113814220455_000 | computation | Reference Data From Materials Project: {formula:Pr3SiCuSe7,spaceGroup:P6_3,id:mp-568801} |
| RD_113845279287_000 | computation | Reference Data From Materials Project: {formula:KThCuS3,spaceGroup:Cmcm,id:mp-12365} |
| RD_113852155828_000 | computation | Reference Data From Materials Project: {formula:SrZn2(PO4)2,spaceGroup:P2_1/c,id:mp-8810} |
| RD_113865753455_000 | computation | Reference Data From Materials Project: {formula:CaS,spaceGroup:Fm-3m,id:mp-1672} |
| RD_113886859968_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Fe2F12,spaceGroup:Ia-3d,id:mp-561280} |
| RD_113891003187_000 | computation | FeN in AFLOW crystal prototype A3B_oC16_20_ac_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_113909125701_000 | computation | Reference Data From Materials Project: {formula:Tl3SiTe3,spaceGroup:P-1,id:mp-568020} |
| RD_113916699807_000 | computation | Reference Data From Materials Project: {formula:Na2FeCuF7,spaceGroup:C2/c,id:mp-560466} |
| RD_113930599352_000 | computation | Reference Data From Materials Project: {formula:Cu(NO3)2,spaceGroup:Pbna,id:mp-662543} |
| RD_113945289334_000 | computation | Reference Data From Materials Project: {formula:GePt,spaceGroup:Pmnb,id:mp-542640} |
| RD_113948051603_000 | computation | Reference Data From Materials Project: {formula:TiSnO4,spaceGroup:I-4m2,id:mp-773864} |
| RD_113972552367_000 | computation | Reference Data From Materials Project: {formula:TmInNi4,spaceGroup:F-43m,id:mp-20896} |
| RD_113972915641_000 | computation | Reference Data From Materials Project: {formula:Ba(H9O5)2,spaceGroup:P2_1/c,id:mp-707786} |
| RD_113988755428_000 | computation | Reference Data From Materials Project: {formula:Ta4Cu2O11,spaceGroup:C2/c,id:mp-676563} |
| RD_114010018111_000 | computation | Reference Data From Materials Project: {formula:PNF2,spaceGroup:Pna2_1,id:mp-560275} |
| RD_114076851530_000 | computation | Reference Data From Materials Project: {formula:EuTlO2,spaceGroup:R-3m,id:mp-754253} |
| RD_114083322851_000 | computation | Reference Data From Materials Project: {formula:Cs5Hg19,spaceGroup:I4/m,id:mp-542239} |
| RD_114088760945_000 | computation | OP in AFLOW crystal prototype A5B2_hR28_161_a3b_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_114088893674_000 | computation | Reference Data From Materials Project: {formula:Na2CrCuF7,spaceGroup:Pmcn,id:mp-559007} |
| RD_114099407622_000 | computation | Reference Data From Materials Project: {formula:GdCdCu,spaceGroup:P-62m,id:mp-21458} |
| RD_114109390178_000 | computation | Reference Data From Materials Project: {formula:La(HO)3,spaceGroup:P2_1/c,id:mp-772193} |
| RD_114111648329_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Cr2F12,spaceGroup:Ia-3d,id:mp-561330} |
| RD_114113519120_000 | computation | Reference Data From Materials Project: {formula:K2SnBr6,spaceGroup:Fm-3m,id:mp-568333} |
| RD_114115692905_000 | computation | Reference Data From Materials Project: {formula:Mg3Sb2,spaceGroup:P-3m1,id:mp-2646} |
| RD_114130299165_000 | computation | Reference Data From Materials Project: {formula:Cs2UBr6,spaceGroup:Fm-3m,id:mp-540735} |
| RD_114132588484_000 | computation | Reference Data From Materials Project: {formula:Zr2CoTc,spaceGroup:Fm-3m,id:mp-864896} |
| RD_114137451772_000 | computation | Reference Data From Materials Project: {formula:MgO,spaceGroup:P6_3mc,id:mp-549706} |
| RD_114152378248_000 | computation | Reference Data From Materials Project: {formula:MnSbSe2Br,spaceGroup:Pm,id:mp-639335} |
| RD_114160204165_000 | computation | Reference Data From Materials Project: {formula:YbRbBr3,spaceGroup:Pbnm,id:mp-571418} |
| RD_114161144664_000 | computation | Reference Data From Materials Project: {formula:CaCrH2O5,spaceGroup:Pbca,id:mp-25744} |
| RD_114165432529_000 | computation | Reference Data From Materials Project: {formula:FeP2H2O9,spaceGroup:P2_1/c,id:mp-743814} |
| RD_114165835885_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(P2O7)2,spaceGroup:P2_1,id:mp-774358} |
| RD_114170917168_000 | computation | Reference Data From Materials Project: {formula:NaAlP2O7,spaceGroup:P2_1/c,id:mp-16777} |
| RD_114191414569_000 | computation | Reference Data From Materials Project: {formula:V3(O2F)2,spaceGroup:P1,id:mp-765508} |
| RD_114231936676_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)4,spaceGroup:P2_1/c,id:mp-762548} |
| RD_114235368029_000 | computation | Reference Data From Materials Project: {formula:GdO2,spaceGroup:P4/nmm,id:mp-21149} |
| RD_114238613776_000 | computation | Reference Data From Materials Project: {formula:TbMgCd2,spaceGroup:Fm-3m,id:mp-862767} |
| RD_114239290524_000 | computation | Reference Data From Materials Project: {formula:GdPbAu,spaceGroup:F-43m,id:mp-20415} |
| RD_114241357588_000 | computation | Reference Data From Materials Project: {formula:LiFe8(BO3)8,spaceGroup:P1,id:mp-764518} |
| RD_114241461024_000 | computation | Reference Data From Materials Project: {formula:NdGd2,spaceGroup:P6/mmm,id:mp-582464} |
| RD_114243671765_000 | computation | Reference Data From Materials Project: {formula:LiSiBiO4,spaceGroup:Pbnm,id:mp-752501} |
| RD_114249122123_000 | computation | Reference Data From Materials Project: {formula:Mn3Fe2P6WO24,spaceGroup:R3,id:mp-771478} |
| RD_114256564668_000 | computation | Reference Data From Materials Project: {formula:Mg(Fe5O8)2,spaceGroup:R3m,id:mp-773318} |
| RD_114270415719_000 | computation | Reference Data From Materials Project: {formula:Nb6I11,spaceGroup:Pbnb,id:mp-23226} |
| RD_114277245726_000 | computation | Reference Data From Materials Project: {formula:V2(SO4)3,spaceGroup:P2_1/c,id:mp-770389} |
| RD_114289335376_000 | computation | Reference Data From Materials Project: {formula:HfGa3,spaceGroup:I4/mmm,id:mp-11387} |
| RD_114290416940_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_114300010090_000 | computation | OTi in AFLOW crystal prototype A2B_tI12_141_e_a (Anatase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_114308744036_000 | computation | Reference Data From Materials Project: {formula:Al2SiO5,spaceGroup:P-1,id:mp-640357} |
| RD_114321109439_000 | computation | CaSi in AFLOW crystal prototype AB3_tI32_139_de_im. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_114328887257_000 | computation | Reference Data From Materials Project: {formula:TbMg2Cu9,spaceGroup:P6_3/mmc,id:mp-542933} |
| RD_114329172500_000 | computation | Reference Data From Materials Project: {formula:NaNbO3,spaceGroup:Pbcm,id:mp-3671} |
| RD_114331036640_000 | computation | Reference Data From Materials Project: {formula:La2PbF8,spaceGroup:P1,id:mp-676816} |
| RD_114333083450_000 | computation | Reference Data From Materials Project: {formula:CeGaO3,spaceGroup:Pm-3m,id:mp-22540} |
| RD_114343425039_000 | computation | Reference Data From Materials Project: {formula:HOs6C18S2O19,spaceGroup:P-1,id:mp-707923} |
| RD_114364955243_000 | computation | Reference Data From Materials Project: {formula:Li2VOF4,spaceGroup:Pn2_1a,id:mp-765942} |
| RD_114366974228_000 | computation | Reference Data From Materials Project: {formula:PrBrO,spaceGroup:R-3m,id:mp-756702} |
| RD_114381854455_000 | computation | Reference Data From Materials Project: {formula:Ba2Li3TaN4,spaceGroup:C2/c,id:mp-573677} |
| RD_114388582954_000 | computation | Reference Data From Materials Project: {formula:YMg,spaceGroup:Pm-3m,id:mp-615} |
| RD_114394427223_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:P-1,id:mp-763227} |
| RD_114398140083_000 | computation | Reference Data From Materials Project: {formula:Ca3(SiIr)4,spaceGroup:I-43m,id:mp-11176} |
| RD_114424836120_000 | computation | Reference Data From Materials Project: {formula:W2N,spaceGroup:P-3m1,id:mp-27943} |
| RD_114433351682_000 | computation | Reference Data From Materials Project: {formula:HfSi2,spaceGroup:Cmcm,id:mp-1069} |
| RD_114440375241_000 | computation | Reference Data From Materials Project: {formula:Li3Ti6Zn3O16,spaceGroup:P2_1,id:mp-773081} |
| RD_114441780336_000 | computation | Reference Data From Materials Project: {formula:Ga4Hg11(AsBr4)4,spaceGroup:C2/m,id:mp-669455} |
| RD_114477495646_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_114498225527_000 | computation | Reference Data From Materials Project: {formula:PdCl2,spaceGroup:R-3,id:mp-29487} |
| RD_114499737338_000 | computation | Reference Data From Materials Project: {formula:ThInAg2,spaceGroup:Fm-3m,id:mp-862932} |
| RD_114508822618_000 | computation | AlCu in AFLOW crystal prototype A2B_tI12_140_h_a (Khatyrkite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_114511183942_000 | computation | Reference Data From Materials Project: {formula:Ta22O21,spaceGroup:P1,id:mp-684943} |
| RD_114518687111_000 | computation | Reference Data From Materials Project: {formula:Eu3NbO7,spaceGroup:Cmcm,id:mp-756886} |
| RD_114531858814_000 | computation | Reference Data From Materials Project: {formula:Ba4Si20Au3,spaceGroup:Pm-3n,id:mp-17815} |
| RD_114534455258_000 | computation | Reference Data From Materials Project: {formula:Th3Bi4,spaceGroup:I-43d,id:mp-23270} |
| RD_114575142012_000 | computation | Reference Data From Materials Project: {formula:K2Mo9S11,spaceGroup:R-3c,id:mp-29784} |
| RD_114583463067_000 | computation | Reference Data From Materials Project: {formula:Ga11NO15,spaceGroup:P1,id:mp-676333} |
| RD_114583709212_000 | computation | Reference Data From Materials Project: {formula:Li2TlBi,spaceGroup:Fm-3m,id:mp-865713} |
| RD_114584377614_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_114594206060_000 | computation | Reference Data From Materials Project: {formula:Al2ZnS4,spaceGroup:Fd-3m,id:mp-4842} |
| RD_114626215036_000 | computation | NiTi in AFLOW crystal prototype AB2_cF96_227_e_cf (NiTi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_114634345926_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:P1,id:mp-782654} |
| RD_114634646607_000 | computation | Reference Data From Materials Project: {formula:Ca3Si2O7,spaceGroup:P2_1/c,id:mp-3932} |
| RD_114636714135_000 | computation | Reference Data From Materials Project: {formula:YI3,spaceGroup:R-3,id:mp-571442} |
| RD_114640842877_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P2_1/c,id:mp-761987} |
| RD_114642509706_000 | computation | Reference Data From Materials Project: {formula:Rb2Ge2Se5,spaceGroup:C2/c,id:mp-541880} |
| RD_114655060311_000 | computation | Reference Data From Materials Project: {formula:Li3CrO4,spaceGroup:P2,id:mp-770728} |
| RD_114660785586_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 7 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_7atom_Si__TE_409632623385_000 and ClusterEnergyAndForces_7atom_Si__TE_409632623385_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_114660839199_000 | computation | B in AFLOW crystal prototype A_tP48_134_2m2n. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_114663291686_000 | computation | Reference Data From Materials Project: {formula:Si2Ag6O7,spaceGroup:P2_1,id:mp-541728} |
| RD_114696698869_000 | computation | Reference Data From Materials Project: {formula:Sc5Si3,spaceGroup:P6_3/mcm,id:mp-7822} |
| RD_114719495795_000 | computation | Reference Data From Materials Project: {formula:Li4Ni2(PO4)3,spaceGroup:P-1,id:mp-773629} |
| RD_114722008255_000 | computation | Reference Data From Materials Project: {formula:BiOF,spaceGroup:Pnam,id:mp-753360} |
| RD_114782513910_000 | computation | Reference Data From Materials Project: {formula:LiCo3CuO8,spaceGroup:C2/m,id:mp-761730} |
| RD_114794038153_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4NiO8,spaceGroup:C2/m,id:mp-769796} |
| RD_114804105329_000 | computation | CSi in AFLOW crystal prototype AB_hP38_156_7a6b6c_7a6b6c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_114809801323_000 | computation | Reference Data From Materials Project: {formula:Ti(FeO2)2,spaceGroup:C2/c,id:mp-780585} |
| RD_114818025932_000 | computation | Reference Data From Materials Project: {formula:UB2C,spaceGroup:Pmcm,id:mp-569471} |
| RD_114824880700_000 | computation | Reference Data From Materials Project: {formula:Sr2Al6O11,spaceGroup:Pnmn,id:mp-30906} |
| RD_114853957047_000 | computation | Reference Data From Materials Project: {formula:CaCN2,spaceGroup:R-3m,id:mp-4124} |
| RD_114875790914_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_114905334591_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_114917146855_000 | computation | Reference Data From Materials Project: {formula:BaIrO3,spaceGroup:Pm-3m,id:mp-5660} |
| RD_114930529096_000 | computation | Reference Data From Materials Project: {formula:FeBiO3,spaceGroup:Pm-3m,id:mp-561388} |
| RD_114942455440_000 | computation | BrK 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_114943758745_000 | computation | Reference Data From Materials Project: {formula:KF,spaceGroup:Fm-3m,id:mp-463} |
| RD_114949218599_000 | computation | CSi in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_114951952309_000 | computation | Reference Data From Materials Project: {formula:Na5Zr4Si3(PO8)3,spaceGroup:R32,id:mp-686583} |
| RD_114962901911_000 | computation | Reference Data From Materials Project: {formula:K2La2Ti3O10,spaceGroup:I4/mmm,id:mp-6548} |
| RD_114963125616_000 | computation | Reference Data From Materials Project: {formula:TiSn6F16,spaceGroup:C2/c,id:mp-505113} |
| RD_114963324724_000 | computation | Reference Data From Materials Project: {formula:Ce8SbPd24,spaceGroup:Pm-3m,id:mp-29101} |
| RD_114985895937_000 | computation | Reference Data From Materials Project: {formula:Ni2S,spaceGroup:I4/mmm,id:mp-849078} |
| RD_114987243546_000 | computation | Reference Data From Materials Project: {formula:DyZnRh,spaceGroup:Pmnb,id:mp-13379} |
| RD_114988037590_000 | computation | Reference Data From Materials Project: {formula:Dy11Sn10,spaceGroup:I4/mmm,id:mp-30624} |
| RD_115008363842_000 | computation | Reference Data From Materials Project: {formula:La2CuRu,spaceGroup:Fm-3m,id:mp-862331} |
| RD_115009607815_000 | computation | Reference Data From Materials Project: {formula:CeInAg2,spaceGroup:Fm-3m,id:mp-672191} |
| RD_115010606775_000 | computation | Reference Data From Materials Project: {formula:InP,spaceGroup:Fm-3m,id:mp-20457} |
| RD_115014572603_000 | computation | Reference Data From Materials Project: {formula:LuCu(BO2)5,spaceGroup:Ibam,id:mp-18595} |
| RD_115030997804_000 | computation | Reference Data From Materials Project: {formula:SrCuH6O5,spaceGroup:P2/c,id:mp-555369} |
| RD_115036610882_000 | computation | Reference Data From Materials Project: {formula:LuSiAu,spaceGroup:P-6m2,id:mp-9024} |
| RD_115043637804_000 | computation | Reference Data From Materials Project: {formula:Nd3MnBi5,spaceGroup:P6_3/mcm,id:mp-569606} |
| RD_115047069235_000 | computation | Reference Data From Materials Project: {formula:BiTePt,spaceGroup:P2_13,id:mp-29638} |
| RD_115054883032_000 | computation | Reference Data From Materials Project: {formula:NiH12(BrO7)2,spaceGroup:P-3,id:mp-743133} |
| RD_115057064441_000 | computation | Reference Data From Materials Project: {formula:Ce2C3,spaceGroup:I-43d,id:mp-20181} |
| RD_115060870496_000 | computation | Reference Data From Materials Project: {formula:Li6Mn5CoO12,spaceGroup:P-1,id:mp-868385} |
| RD_115060894846_000 | computation | Reference Data From Materials Project: {formula:La3Sn,spaceGroup:Pm-3m,id:mp-1681} |
| RD_115079846377_000 | computation | Reference Data From Materials Project: {formula:Co5NiO12,spaceGroup:C2/m,id:mp-773511} |
| RD_115084608840_000 | computation | Reference Data From Materials Project: {formula:LiBiF6,spaceGroup:R-3,id:mp-27419} |
| RD_115085803980_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_115091782363_000 | computation | Reference Data From Materials Project: {formula:U4N7,spaceGroup:I4cm,id:mp-32590} |
| RD_115099803172_000 | computation | Reference Data From Materials Project: {formula:GdMn12,spaceGroup:I4/mmm,id:mp-639892} |
| RD_115104640255_000 | computation | Reference Data From Materials Project: {formula:K2CoH4(SeO5)2,spaceGroup:P-1,id:mp-644334} |
| RD_115116998751_000 | computation | Reference Data From Materials Project: {formula:Ga,spaceGroup:I4/mmm,id:mp-140} |
| RD_115125857965_000 | computation | Reference Data From Materials Project: {formula:Ce6B2(CBr)3,spaceGroup:P2/m,id:mp-570060} |
| RD_115139822905_000 | computation | Reference Data From Materials Project: {formula:Dy3CuSnSe7,spaceGroup:P6_3,id:mp-510539} |
| RD_115141886950_000 | computation | Reference Data From Materials Project: {formula:HfInPd2,spaceGroup:Fm-3m,id:mp-864734} |
| RD_115143484595_000 | computation | Reference Data From Materials Project: {formula:CrCuH18N6Cl5,spaceGroup:Fd-3c,id:mp-24013} |
| RD_115172740539_000 | computation | Reference Data From Materials Project: {formula:Tl3AgI5,spaceGroup:P-62c,id:mp-28043} |
| RD_115189476927_000 | computation | Reference Data From Materials Project: {formula:Sr3TaGa3(SiO7)2,spaceGroup:P321,id:mp-16136} |
| RD_115192498119_000 | computation | Reference Data From Materials Project: {formula:NdSi2Ru,spaceGroup:P2_1/m,id:mp-28665} |
| RD_115193011954_000 | computation | Reference Data From Materials Project: {formula:ReSe2,spaceGroup:P-1,id:mp-541582} |
| RD_115209129470_000 | computation | Reference Data From Materials Project: {formula:Na6ZnO4,spaceGroup:P6_3mc,id:mp-7664} |
| RD_115209981106_000 | computation | HgTe in AFLOW crystal prototype AB_hP6_152_a_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_115214617775_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_115224457275_000 | computation | Reference Data From Materials Project: {formula:Sr2Mg17,spaceGroup:P6_3/mmc,id:mp-1116} |
| RD_115235002716_000 | computation | Reference Data From Materials Project: {formula:Rb5(CoO2)2,spaceGroup:P-1,id:mp-546316} |
| RD_115237705875_000 | computation | Reference Data From Materials Project: {formula:Sn5Sb2S9,spaceGroup:Pcab,id:mp-29267} |
| RD_115241343002_000 | computation | C in AFLOW crystal prototype A_cI16_206_c (BC8). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_115292741808_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pna2_1,id:mp-867520} |
| RD_115293274699_000 | computation | Reference Data From Materials Project: {formula:Rb3MgH5,spaceGroup:P4/ncc,id:mp-23948} |
| RD_115297285404_000 | computation | OSi in AFLOW crystal prototype A2B_tI96_140_ehlm_jl. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_115308344700_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cr2Cu3O16,spaceGroup:Cm,id:mp-868379} |
| RD_115319591413_000 | computation | Reference Data From Materials Project: {formula:CaUO4,spaceGroup:R-3m,id:mp-3960} |
| RD_115329914894_000 | computation | Reference Data From Materials Project: {formula:EuInPd,spaceGroup:Pmnb,id:mp-22322} |
| RD_115334020528_000 | computation | Reference Data From Materials Project: {formula:CrBr2,spaceGroup:C2/m,id:mp-567624} |
| RD_115341838001_000 | computation | Reference Data From Materials Project: {formula:LiFeP3(HO5)2,spaceGroup:P2_1/c,id:mp-781053} |
| RD_115343112977_000 | computation | Reference Data From Materials Project: {formula:Ba3DyUFeO9,spaceGroup:P3m1,id:mp-706328} |
| RD_115343567215_000 | computation | Reference Data From Materials Project: {formula:PPbW,spaceGroup:F-43m,id:mp-631533} |
| RD_115347012366_000 | computation | Reference Data From Materials Project: {formula:La3PbI3,spaceGroup:I4_132,id:mp-31317} |
| RD_115382127850_000 | computation | Reference Data From Materials Project: {formula:Rb3Hg20,spaceGroup:Pm-3n,id:mp-11026} |
| RD_115385875573_000 | computation | Reference Data From Materials Project: {formula:Ba2GeS4,spaceGroup:Pmnb,id:mp-540805} |
| RD_115393781591_000 | computation | Reference Data From Materials Project: {formula:MgS,spaceGroup:F-43m,id:mp-13032} |
| RD_115403568219_000 | computation | Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:P1,id:mp-780648} |
| RD_115410437865_000 | computation | Reference Data From Materials Project: {formula:Li4FeNi3(PO4)4,spaceGroup:Pm,id:mp-767739} |
| RD_115423867765_000 | computation | Reference Data From Materials Project: {formula:Er5Mg24,spaceGroup:I-43m,id:mp-2218} |
| RD_115451182871_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(Si2O5)3,spaceGroup:Pcmn,id:mp-766678} |
| RD_115451225942_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6O13,spaceGroup:I-43m,id:mp-561507} |
| RD_115454537283_000 | computation | Reference Data From Materials Project: {formula:Li2FeP2O7,spaceGroup:P2_1/c,id:mp-540231} |
| RD_115463921801_000 | computation | Reference Data From Materials Project: {formula:K2Li2TiO4,spaceGroup:P2_1/c,id:mp-762240} |
| RD_115470498191_000 | computation | Na in AFLOW crystal prototype A_oP8_62_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_115513659665_000 | computation | Reference Data From Materials Project: {formula:TmCu(BO2)5,spaceGroup:Icma,id:mp-17395} |
| RD_115518400629_000 | computation | Reference Data From Materials Project: {formula:Ce3In,spaceGroup:Pm-3m,id:mp-20984} |
| RD_115553054053_000 | computation | Reference Data From Materials Project: {formula:Al2Si2CuO7F2,spaceGroup:Pbnm,id:mp-557084} |
| RD_115565518029_000 | computation | Reference Data From Materials Project: {formula:PaCo3,spaceGroup:Pm-3m,id:mp-864655} |
| RD_115627556051_000 | computation | Reference Data From Materials Project: {formula:Er3(CuGe)4,spaceGroup:Immm,id:mp-567621} |
| RD_115634710999_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3F8,spaceGroup:P2_1/c,id:mp-775265} |
| RD_115634780488_000 | computation | Reference Data From Materials Project: {formula:Mn5(Si2O7)2,spaceGroup:P-1,id:mp-767346} |
| RD_115634998554_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Co2Sb3O16,spaceGroup:Cm,id:mp-851031} |
| RD_115654003006_000 | computation | Reference Data From Materials Project: {formula:NaMgH4SO6F,spaceGroup:P2_1/m,id:mp-766031} |
| RD_115676285782_000 | computation | Reference Data From Materials Project: {formula:Sr2HoSbO6,spaceGroup:P2_1/c,id:mp-558039} |
| RD_115679831379_000 | computation | Reference Data From Materials Project: {formula:SbOF,spaceGroup:Pcab,id:mp-561533} |
| RD_115693495520_000 | computation | Reference Data From Materials Project: {formula:Gd2GeO5,spaceGroup:P2_1/c,id:mp-561584} |
| RD_115704826060_000 | computation | Reference Data From Materials Project: {formula:KC2N3,spaceGroup:Pmnb,id:mp-637256} |
| RD_115708426840_000 | computation | Reference Data From Materials Project: {formula:CrWN2,spaceGroup:R3m,id:mp-15226} |
| RD_115717351221_000 | computation | Reference Data From Materials Project: {formula:LiV2F7,spaceGroup:Pc,id:mp-765124} |
| RD_115733129361_000 | computation | OTi in AFLOW crystal prototype A2B_mC24_12_4i_2i (metal-oxide; O2Ti1, ICSD #57154). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_115763687622_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_115775911822_000 | computation | Reference Data From Materials Project: {formula:BaMnSi2,spaceGroup:Pmnb,id:mp-672226} |
| RD_115788183177_000 | computation | Reference Data From Materials Project: {formula:Nb2TlPS10,spaceGroup:Pc,id:mp-560847} |
| RD_115803399327_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:C2/c,id:mp-776220} |
| RD_115806370505_000 | computation | Reference Data From Materials Project: {formula:Np2InRh2,spaceGroup:P4/mbm,id:mp-647240} |
| RD_115807144362_000 | computation | Reference Data From Materials Project: {formula:Hg4Pb2N6O19,spaceGroup:Fd-3m,id:mp-646297} |
| RD_115814340329_000 | computation | Reference Data From Materials Project: {formula:TlMo2Cl7O2,spaceGroup:P-1,id:mp-566031} |
| RD_115816262312_000 | computation | Reference Data From Materials Project: {formula:NaMgPH12O11,spaceGroup:P4_2/mmc,id:mp-703517} |
| RD_115870045282_000 | computation | Reference Data From Materials Project: {formula:Ca3N2,spaceGroup:C2/m,id:mp-568172} |
| RD_115888896569_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:R3m,id:mp-581602} |
| RD_115892615175_000 | computation | Reference Data From Materials Project: {formula:Tm3Mn3Ga2Si,spaceGroup:P-62m,id:mp-570450} |
| RD_115977328324_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_839893395937_000 and ClusterEnergyAndForces_3atom_Si__TE_839893395937_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_116004823824_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Fe2P2(CO7)2,spaceGroup:P1,id:mp-776731} |
| RD_116007176649_000 | computation | Reference Data From Materials Project: {formula:La2Ce2O7,spaceGroup:Fd-3m,id:mp-755450} |
| RD_116008603243_000 | computation | Reference Data From Materials Project: {formula:K3TlF6,spaceGroup:Pn3,id:mp-27525} |
| RD_116015961350_000 | computation | Reference Data From Materials Project: {formula:Co3OF5,spaceGroup:P-1,id:mp-773736} |
| RD_116016745497_000 | computation | Reference Data From Materials Project: {formula:ErSi2Rh3,spaceGroup:Ibmm,id:mp-8535} |
| RD_116038829613_000 | computation | Reference Data From Materials Project: {formula:K2CoH12(SO7)2,spaceGroup:P2_1/c,id:mp-549032} |
| RD_116049939470_000 | computation | Reference Data From Materials Project: {formula:La(CoB)2,spaceGroup:I4/mmm,id:mp-2967} |
| RD_116113517070_000 | computation | Reference Data From Materials Project: {formula:Ca3In2(SiO4)3,spaceGroup:Ia-3d,id:mp-14052} |
| RD_116116349505_000 | computation | Reference Data From Materials Project: {formula:Cs2WS4,spaceGroup:Pmnb,id:mp-17361} |
| RD_116116699007_000 | computation | Reference Data From Materials Project: {formula:Zn(HO)2,spaceGroup:C2,id:mp-625488} |
| RD_116120414757_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(PO3)4,spaceGroup:C2,id:mp-761495} |
| RD_116125051709_000 | computation | Reference Data From Materials Project: {formula:Mn2PH9(C4O3)3,spaceGroup:P2_1/c,id:mp-744610} |
| RD_116130164029_000 | computation | Reference Data From Materials Project: {formula:Y2RuPd,spaceGroup:Fm-3m,id:mp-866166} |
| RD_116146538329_000 | computation | Reference Data From Materials Project: {formula:KV2SbO8,spaceGroup:Pmcn,id:mp-19496} |
| RD_116159598989_000 | computation | Reference Data From Materials Project: {formula:Ba2Zn7F18,spaceGroup:P-1,id:mp-541827} |
| RD_116190231819_000 | computation | Reference Data From Materials Project: {formula:HfPbO3,spaceGroup:Pc2a,id:mp-669414} |
| RD_116200400249_000 | computation | AgZr in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_116210537491_000 | computation | CrO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_116217267542_000 | computation | Reference Data From Materials Project: {formula:PrLuO3,spaceGroup:Pbnm,id:mp-21872} |
| RD_116227713151_000 | computation | Reference Data From Materials Project: {formula:Tm2HgOs,spaceGroup:Fm-3m,id:mp-865340} |
| RD_116233680504_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)4,spaceGroup:C2/c,id:mp-765286} |
| RD_116237197253_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:P1,id:mp-766557} |
| RD_116248888534_000 | computation | CaO 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_116257448421_000 | computation | Reference Data From Materials Project: {formula:Sm3CuSe6,spaceGroup:P2_1/m,id:mp-568224} |
| RD_116321785852_000 | computation | Reference Data From Materials Project: {formula:Pr(AgGe)2,spaceGroup:I4/mmm,id:mp-5564} |
| RD_116334094210_000 | computation | Reference Data From Materials Project: {formula:TlI,spaceGroup:Fm-3m,id:mp-571102} |
| RD_116346235466_000 | computation | Reference Data From Materials Project: {formula:Ca(Al5Cr)2,spaceGroup:P4/nmm,id:mp-18142} |
| RD_116356313905_000 | computation | Reference Data From Materials Project: {formula:NbAu2,spaceGroup:P6/mmm,id:mp-1606} |
| RD_116360763143_000 | computation | Reference Data From Materials Project: {formula:NaNi3O4,spaceGroup:P-1,id:mp-765614} |
| RD_116364047744_000 | computation | Reference Data From Materials Project: {formula:CrPO5,spaceGroup:Pnma,id:mp-540466} |
| RD_116379217998_000 | computation | Reference Data From Materials Project: {formula:Na8V2O7,spaceGroup:P2_1/c,id:mp-778356} |
| RD_116395701695_000 | computation | Reference Data From Materials Project: {formula:Li3Cu2F8,spaceGroup:P2_1/c,id:mp-761910} |
| RD_116407200868_000 | computation | Reference Data From Materials Project: {formula:Ni4B3,spaceGroup:Pmcn,id:mp-640067} |
| RD_116413592043_000 | computation | Reference Data From Materials Project: {formula:K8NbAs5Pb,spaceGroup:C2/c,id:mp-567424} |
| RD_116424923875_000 | computation | Reference Data From Materials Project: {formula:U2SbN2,spaceGroup:I4/mmm,id:mp-5268} |
| RD_116457256614_000 | computation | Reference Data From Materials Project: {formula:SmInAu,spaceGroup:P-62m,id:mp-621351} |
| RD_116463442788_000 | computation | Reference Data From Materials Project: {formula:LiVPO4,spaceGroup:P2_1/c,id:mp-761340} |
| RD_116474840161_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2P2(CO7)2,spaceGroup:P1,id:mp-769489} |
| RD_116478164423_000 | computation | Reference Data From Materials Project: {formula:NaCrO2,spaceGroup:R-3m,id:mp-578614} |
| RD_116478289131_000 | computation | Reference Data From Materials Project: {formula:U3Cu2Sb3,spaceGroup:P6_3/mmc,id:mp-30070} |
| RD_116492448743_000 | computation | Reference Data From Materials Project: {formula:Cs4KLiFe2F12,spaceGroup:R-3m,id:mp-561000} |
| RD_116505567885_000 | computation | Reference Data From Materials Project: {formula:La16Mg2Ga14O47,spaceGroup:P1,id:mp-695096} |
| RD_116514404528_000 | computation | Reference Data From Materials Project: {formula:VTc,spaceGroup:Pm-3m,id:mp-2540} |
| RD_116522205829_000 | computation | Reference Data From Materials Project: {formula:Cu2BiPO6,spaceGroup:Pmcn,id:mp-617247} |
| RD_116522334284_000 | computation | Reference Data From Materials Project: {formula:Zr6NiCl15,spaceGroup:Im-3m,id:mp-653981} |
| RD_116524712332_000 | computation | Reference Data From Materials Project: {formula:Cu3(P2O7)2,spaceGroup:P-1,id:mp-772942} |
| RD_116536075733_000 | computation | Reference Data From Materials Project: {formula:ZnSiAs2,spaceGroup:I-42d,id:mp-3595} |
| RD_116546933314_000 | computation | Reference Data From Materials Project: {formula:Sr4(RuO4)3,spaceGroup:Pmcn,id:mp-766284} |
| RD_116554526977_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P-1,id:mp-761814} |
| RD_116560018953_000 | computation | Reference Data From Materials Project: {formula:PuPd,spaceGroup:Imcm,id:mp-22140} |
| RD_116567108389_000 | computation | Reference Data From Materials Project: {formula:Cs6Ti2O7,spaceGroup:P2_1/c,id:mp-770128} |
| RD_116568909409_000 | computation | Reference Data From Materials Project: {formula:Li2MnSiO4,spaceGroup:Pcmn,id:mp-763876} |
| RD_116573221495_000 | computation | NTi 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_116582187716_000 | computation | Reference Data From Materials Project: {formula:Ge7F16,spaceGroup:Cc,id:mp-29500} |
| RD_116630646037_000 | computation | Reference Data From Materials Project: {formula:Na4Ge2Se5,spaceGroup:P2_1/c,id:mp-568762} |
| RD_116631562444_000 | computation | Reference Data From Materials Project: {formula:Ti2CoIr,spaceGroup:Fm-3m,id:mp-861639} |
| RD_116677702178_000 | computation | Reference Data From Materials Project: {formula:Tm(MnSn)6,spaceGroup:P6/mmm,id:mp-4298} |
| RD_116685824029_000 | computation | Reference Data From Materials Project: {formula:Be12Nb,spaceGroup:I4/mmm,id:mp-568912} |
| RD_116698987839_000 | computation | Reference Data From Materials Project: {formula:Tm4InRh,spaceGroup:F-43m,id:mp-582278} |
| RD_116731746226_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_116737388002_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-775505} |
| RD_116740218487_000 | computation | Reference Data From Materials Project: {formula:LiFe2(PO4)3,spaceGroup:P-1,id:mp-540371} |
| RD_116740492572_000 | computation | Reference Data From Materials Project: {formula:SnP4O11,spaceGroup:P-1,id:mp-767365} |
| RD_116747019688_000 | computation | Reference Data From Materials Project: {formula:Co9Ru3O16,spaceGroup:P-1,id:mp-698596} |
| RD_116750741179_000 | computation | Reference Data From Materials Project: {formula:LiCa2In,spaceGroup:Fm-3m,id:mp-867211} |
| RD_116763496390_000 | computation | Reference Data From Materials Project: {formula:Rb2ZnCl4,spaceGroup:Pmnb,id:mp-608314} |
| RD_116789798079_000 | computation | Reference Data From Materials Project: {formula:Li2CrP2O7,spaceGroup:P2_1,id:mp-777630} |
| RD_116791613246_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6_3/mmc,id:mp-7087} |
| RD_116817827482_000 | computation | Reference Data From Materials Project: {formula:Sc6Ni16Ge7,spaceGroup:Fm-3m,id:mp-570547} |
| RD_116848516015_000 | computation | Reference Data From Materials Project: {formula:La2Zr2O7,spaceGroup:Fd-3m,id:mp-4974} |
| RD_116859407492_000 | computation | Reference Data From Materials Project: {formula:Nd2Ti3(ClO4)2,spaceGroup:Pnab,id:mp-559560} |
| RD_116892385415_000 | computation | Reference Data From Materials Project: {formula:Bi(BO2)3,spaceGroup:P2_1/c,id:mp-557351} |
| RD_116906202285_000 | computation | Reference Data From Materials Project: {formula:SrZr(PO4)2,spaceGroup:P-1,id:mp-558625} |
| RD_116907103089_000 | computation | Reference Data From Materials Project: {formula:BaLaCuSe3,spaceGroup:Pmnb,id:mp-541430} |
| RD_116935698834_000 | computation | Reference Data From Materials Project: {formula:Bi(PO3)4,spaceGroup:P2_1/c,id:mp-26574} |
| RD_116937138549_000 | computation | Reference Data From Materials Project: {formula:Li2W(OF2)2,spaceGroup:Pbcn,id:mp-772400} |
| RD_116944871671_000 | computation | Reference Data From Materials Project: {formula:Ni(PO3)2,spaceGroup:C2/c,id:mp-19135} |
| RD_116953288660_000 | computation | Reference Data From Materials Project: {formula:In2(Ni7P2)3,spaceGroup:Fm-3m,id:mp-21683} |
| RD_116976183666_000 | computation | MgO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_116988692021_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_382612287244_000 and ClusterEnergyAndForces_4atom_Si__TE_382612287244_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_116992695650_000 | computation | Reference Data From Materials Project: {formula:Cs3NO4,spaceGroup:Pnma,id:mp-768311} |
| RD_116993637291_000 | computation | Reference Data From Materials Project: {formula:V2CrO6,spaceGroup:C2/c,id:mp-772127} |
| RD_116993856509_000 | computation | Reference Data From Materials Project: {formula:KTl2Bi,spaceGroup:Fm-3m,id:mp-866169} |
| RD_117008723143_000 | computation | Reference Data From Materials Project: {formula:EuCuBi,spaceGroup:P6_3/mmc,id:mp-635456} |
| RD_117040097593_000 | computation | Reference Data From Materials Project: {formula:Y2GeO5,spaceGroup:C2/c,id:mp-561441} |
| RD_117051242851_000 | computation | Reference Data From Materials Project: {formula:HoS2,spaceGroup:Fd-3m,id:mp-16378} |
| RD_117060499086_000 | computation | Reference Data From Materials Project: {formula:Ni3GeC,spaceGroup:Pm-3m,id:mp-8370} |
| RD_117076180429_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4_322,id:mp-638033} |
| RD_117086414445_000 | computation | Reference Data From Materials Project: {formula:Mg(FeO2)2,spaceGroup:Pbcm,id:mp-630714} |
| RD_117087921550_000 | computation | Reference Data From Materials Project: {formula:Li7TaO6,spaceGroup:R3,id:mp-28891} |
| RD_117088407952_000 | computation | Reference Data From Materials Project: {formula:Na6Cr2As(CO4)4,spaceGroup:Fd3,id:mp-770747} |
| RD_117089713066_000 | computation | Reference Data From Materials Project: {formula:MnPt,spaceGroup:P4/mmm,id:mp-1670} |
| RD_117093718466_000 | computation | Reference Data From Materials Project: {formula:MnPd,spaceGroup:P4/mmm,id:mp-238} |
| RD_117100810987_000 | computation | Reference Data From Materials Project: {formula:YHO2,spaceGroup:P2_1/m,id:mp-626151} |
| RD_117116330831_000 | computation | Reference Data From Materials Project: {formula:Ce3(Al2Si3)2,spaceGroup:P-3m1,id:mp-29113} |
| RD_117124329689_000 | computation | Reference Data From Materials Project: {formula:FeCo2Si,spaceGroup:Fm-3m,id:mp-5436} |
| RD_117124411788_000 | computation | K in AFLOW crystal prototype A_tP1_123_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_117138930236_000 | computation | Reference Data From Materials Project: {formula:CsY10(C2I9)2,spaceGroup:P-1,id:mp-669309} |
| RD_117140329163_000 | computation | Reference Data From Materials Project: {formula:Sr25Cl52,spaceGroup:P-1,id:mp-531572} |
| RD_117142291749_000 | computation | Reference Data From Materials Project: {formula:K4Mn(MoO4)3,spaceGroup:P-1,id:mp-566918} |
| RD_117155140245_000 | computation | Reference Data From Materials Project: {formula:Mn(CrS2)2,spaceGroup:Fd-3m,id:mp-15974} |
| RD_117160215700_000 | computation | Reference Data From Materials Project: {formula:Li5Fe3(NiO5)2,spaceGroup:P-1,id:mp-773354} |
| RD_117179866143_000 | computation | Reference Data From Materials Project: {formula:YbTiO3,spaceGroup:Pbnm,id:mp-754225} |
| RD_117207660541_000 | computation | Reference Data From Materials Project: {formula:Ba3MnNb2O9,spaceGroup:P-3m1,id:mp-638406} |
| RD_117228371233_000 | computation | Reference Data From Materials Project: {formula:Ba2LiReO6,spaceGroup:Fm-3m,id:mp-6270} |
| RD_117255174751_000 | computation | Reference Data From Materials Project: {formula:Li3SiNiO5,spaceGroup:P2_1nb,id:mp-767827} |
| RD_117292711612_000 | computation | Reference Data From Materials Project: {formula:Ba9(TaN6)2,spaceGroup:P-1,id:mp-667314} |
| RD_117300574650_000 | computation | Reference Data From Materials Project: {formula:V2AsC,spaceGroup:P6_3/mmc,id:mp-10046} |
| RD_117304559883_000 | computation | Reference Data From Materials Project: {formula:Er2Sb2O7,spaceGroup:P3_121,id:mp-772137} |
| RD_117319026871_000 | computation | Reference Data From Materials Project: {formula:AcI3,spaceGroup:P6_3/mmc,id:mp-861867} |
| RD_117347243404_000 | computation | Reference Data From Materials Project: {formula:Cu(RhSe2)2,spaceGroup:Fd-3m,id:mp-15614} |
| RD_117380247283_000 | computation | Reference Data From Materials Project: {formula:Ga(BiCl)4,spaceGroup:P6_3,id:mp-569237} |
| RD_117396459767_000 | computation | Reference Data From Materials Project: {formula:Li2CrAsCO7,spaceGroup:P2_1/m,id:mp-773176} |
| RD_117397967117_000 | computation | Reference Data From Materials Project: {formula:BaCu2SnSe4,spaceGroup:Cc2m,id:mp-12364} |
| RD_117402778820_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_117408499352_000 | computation | Reference Data From Materials Project: {formula:Th2Cu,spaceGroup:P6/mmm,id:mp-579718} |
| RD_117412061119_000 | computation | Reference Data From Materials Project: {formula:TlCoAs2,spaceGroup:Fm-3m,id:mp-631563} |
| RD_117453792790_000 | computation | Reference Data From Materials Project: {formula:Li7Sb2S,spaceGroup:P2_1/c,id:mp-767553} |
| RD_117461416459_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_998999258967_000 and ClusterEnergyAndForces_5atom_Si__TE_998999258967_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_117470219730_000 | computation | Reference Data From Materials Project: {formula:DyErO3,spaceGroup:P6_3cm,id:mp-772188} |
| RD_117472351880_000 | computation | Reference Data From Materials Project: {formula:Tl5Se2Br,spaceGroup:I4/mcm,id:mp-28921} |
| RD_117522551732_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_032636657838_000 and ClusterEnergyAndForces_4atom_Si__TE_032636657838_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_117537319878_000 | computation | Reference Data From Materials Project: {formula:Si,spaceGroup:P1,id:mp-644693} |
| RD_117567586383_000 | computation | Reference Data From Materials Project: {formula:Li5VF8,spaceGroup:Immm,id:mp-766963} |
| RD_117569112341_000 | computation | Reference Data From Materials Project: {formula:YbPt3,spaceGroup:Pm-3m,id:mp-300} |
| RD_117581313669_000 | computation | Reference Data From Materials Project: {formula:YbIn2Pd,spaceGroup:Cmcm,id:mp-20240} |
| RD_117591646191_000 | computation | TeZn 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_117620320002_000 | computation | Reference Data From Materials Project: {formula:Ba2Ta6Te2O21,spaceGroup:C2/m,id:mp-6238} |
| RD_117639780564_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_970316490143_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_970316490143_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_117646418971_000 | computation | Reference Data From Materials Project: {formula:TlPd2Au,spaceGroup:Fm-3m,id:mp-865232} |
| RD_117677815098_000 | computation | Reference Data From Materials Project: {formula:LiMn4(PO4)3,spaceGroup:Pm,id:mp-763736} |
| RD_117693356596_000 | computation | Reference Data From Materials Project: {formula:FeO,spaceGroup:P-62c,id:mp-849689} |
| RD_117705139990_000 | computation | Reference Data From Materials Project: {formula:DyP,spaceGroup:Fm-3m,id:mp-2014} |
| RD_117719666602_000 | computation | Reference Data From Materials Project: {formula:Mn2O3F,spaceGroup:C2mm,id:mp-763008} |
| RD_117721141155_000 | computation | Reference Data From Materials Project: {formula:MoF3,spaceGroup:Pm-3m,id:mp-554201} |
| RD_117721162593_000 | computation | Reference Data From Materials Project: {formula:KPO3,spaceGroup:P-1,id:mp-675976} |
| RD_117749244882_000 | computation | Reference Data From Materials Project: {formula:LiBiRh2,spaceGroup:Fm-3m,id:mp-861903} |
| RD_117780179215_000 | computation | Reference Data From Materials Project: {formula:Pr6S4N3Cl,spaceGroup:Pmnb,id:mp-556087} |
| RD_117811767302_000 | computation | Reference Data From Materials Project: {formula:MgBe2B,spaceGroup:F-43m,id:mp-631564} |
| RD_117817310839_000 | computation | Reference Data From Materials Project: {formula:Fe3Mo3N,spaceGroup:Fd-3m,id:mp-510619} |
| RD_117820304535_000 | computation | Reference Data From Materials Project: {formula:Y6O5F8,spaceGroup:C2,id:mp-758174} |
| RD_117823556933_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P6_3mc,id:mp-561118} |
| RD_117828379654_000 | computation | Reference Data From Materials Project: {formula:GdBRh3,spaceGroup:Pm-3m,id:mp-19840} |
| RD_117829209695_000 | computation | Reference Data From Materials Project: {formula:LiMgN,spaceGroup:Pmcn,id:mp-30156} |
| RD_117831015328_000 | computation | Reference Data From Materials Project: {formula:FeAgO2,spaceGroup:R-3m,id:mp-19225} |
| RD_117847970421_000 | computation | Reference Data From Materials Project: {formula:Ti3Zn,spaceGroup:Pm-3m,id:mp-866186} |
| RD_117859635969_000 | computation | Reference Data From Materials Project: {formula:LiDyAu2,spaceGroup:Fm-3m,id:mp-861885} |
| RD_117864412143_000 | computation | Reference Data From Materials Project: {formula:Ca2MgIn,spaceGroup:Fm-3m,id:mp-867350} |
| RD_117869019350_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3CoO8,spaceGroup:Cm,id:mp-763428} |
| RD_117900677393_000 | computation | Reference Data From Materials Project: {formula:Dy2Ti2O7,spaceGroup:P2_1,id:mp-752425} |
| RD_117912903141_000 | computation | Reference Data From Materials Project: {formula:U2CuP2(H4O5)4,spaceGroup:P4/n,id:mp-699483} |
| RD_117926260902_000 | computation | AlPt in AFLOW crystal prototype A3B2_hP5_164_ad_d (Al3Ni2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_117929618695_000 | computation | Reference Data From Materials Project: {formula:SmNiAs,spaceGroup:P-6m2,id:mp-16734} |
| RD_117976136895_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_117990207454_000 | computation | Reference Data From Materials Project: {formula:ThBe13,spaceGroup:Fm-3c,id:mp-1562} |
| RD_117993418008_000 | computation | Reference Data From Materials Project: {formula:KHgAs,spaceGroup:P6_3/mmc,id:mp-7420} |
| RD_117994129759_000 | computation | Reference Data From Materials Project: {formula:TiBe2,spaceGroup:Fd-3m,id:mp-2749} |
| RD_118000316355_000 | computation | CPt in AFLOW crystal prototype AB_hP2_187_a_d (Tungsten Carbide). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_118005566363_000 | computation | Reference Data From Materials Project: {formula:ZrCrFe,spaceGroup:F-43m,id:mp-631429} |
| RD_118008877410_000 | computation | Reference Data From Materials Project: {formula:NaCd2Pt,spaceGroup:Fm-3m,id:mp-865076} |
| RD_118011661968_000 | computation | Reference Data From Materials Project: {formula:CaAl2O4,spaceGroup:P6_3,id:mp-559390} |
| RD_118039883044_000 | computation | Reference Data From Materials Project: {formula:Nd5CuSe8,spaceGroup:I-4,id:mp-36252} |
| RD_118073673618_000 | computation | Reference Data From Materials Project: {formula:Eu(AsRh)2,spaceGroup:I4/mmm,id:mp-638841} |
| RD_118078045199_000 | computation | Reference Data From Materials Project: {formula:BaSi2,spaceGroup:Pmnb,id:mp-1477} |
| RD_118130563843_000 | computation | OTi in AFLOW crystal prototype A2B_mC24_12_4i_2i (metal-oxide; O2V1, ICSD #199). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_118132766049_000 | computation | Reference Data From Materials Project: {formula:P(WO4)2,spaceGroup:P2_12_12_1,id:mp-504791} |
| RD_118133876387_000 | computation | Reference Data From Materials Project: {formula:TaZn2,spaceGroup:P6_3/mmc,id:mp-862679} |
| RD_118135728479_000 | computation | CrO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_118140545621_000 | computation | Ru 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_118141239496_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:C2,id:mp-551561} |
| RD_118152922815_000 | computation | Reference Data From Materials Project: {formula:CrPt3,spaceGroup:Pm-3m,id:mp-2515} |
| RD_118163936799_000 | computation | Reference Data From Materials Project: {formula:LiVP2(HO4)2,spaceGroup:P22_12_1,id:mp-763714} |
| RD_118165749099_000 | computation | Reference Data From Materials Project: {formula:LiFe(CO3)2,spaceGroup:Cc,id:mp-763377} |
| RD_118169566553_000 | computation | Reference Data From Materials Project: {formula:LiGeIr2,spaceGroup:Fm-3m,id:mp-861882} |
| RD_118170700353_000 | computation | Reference Data From Materials Project: {formula:Te5(O2F11)2,spaceGroup:I4_1/a,id:mp-27575} |
| RD_118183327498_000 | computation | Reference Data From Materials Project: {formula:Cs3MgH5,spaceGroup:I4/mcm,id:mp-643895} |
| RD_118189442668_000 | computation | Reference Data From Materials Project: {formula:Cr,spaceGroup:P6_3/mmc,id:mp-89} |
| RD_118200434161_000 | computation | Reference Data From Materials Project: {formula:ErPd3,spaceGroup:Pm-3m,id:mp-2825} |
| RD_118209353370_000 | computation | Reference Data From Materials Project: {formula:Ba2UNiO6,spaceGroup:Fm-3m,id:mp-19093} |
| RD_118228276215_000 | computation | Reference Data From Materials Project: {formula:In5S4,spaceGroup:Pa3,id:mp-22846} |
| RD_118235362656_000 | computation | Reference Data From Materials Project: {formula:LiRh2Pb,spaceGroup:Fm-3m,id:mp-861663} |
| RD_118250315091_000 | computation | Reference Data From Materials Project: {formula:Sr12Fe8O27,spaceGroup:P-1,id:mp-762194} |
| RD_118253542427_000 | computation | Reference Data From Materials Project: {formula:Sr2C(NCl)2,spaceGroup:C2/m,id:mp-567655} |
| RD_118257218774_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_118260532266_000 | computation | Reference Data From Materials Project: {formula:PPd3,spaceGroup:Pbnm,id:mp-19879} |
| RD_118265083954_000 | computation | Reference Data From Materials Project: {formula:Yb5(LiGe)4,spaceGroup:I4/m,id:mp-10863} |
| RD_118293975927_000 | computation | Reference Data From Materials Project: {formula:Li5Nb2Cu5O12,spaceGroup:C2,id:mp-756927} |
| RD_118307658279_000 | computation | Reference Data From Materials Project: {formula:Fe4Si2Sn7O16,spaceGroup:P-3m1,id:mp-628588} |
| RD_118328323054_000 | computation | Reference Data From Materials Project: {formula:Na9Sr2Nd9Ti20O60,spaceGroup:Pm,id:mp-694961} |
| RD_118349342263_000 | computation | MgO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_118377866906_000 | computation | Reference Data From Materials Project: {formula:Li2V4CrCuO12,spaceGroup:C2,id:mp-779968} |
| RD_118424364420_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_947675383158_000 and ClusterEnergyAndForces_5atom_Si__TE_947675383158_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_118429960693_000 | computation | Reference Data From Materials Project: {formula:SmH3(CO2)3,spaceGroup:R3m,id:mp-23771} |
| RD_118430487294_000 | computation | Reference Data From Materials Project: {formula:LiTiV2O6,spaceGroup:Cm,id:mp-850468} |
| RD_118435207111_000 | computation | Reference Data From Materials Project: {formula:Mn2CoSn,spaceGroup:F-43m,id:mp-22465} |
| RD_118442041034_000 | computation | Reference Data From Materials Project: {formula:Bi2OsAu,spaceGroup:Fm-3m,id:mp-631571} |
| RD_118468524619_000 | computation | Reference Data From Materials Project: {formula:Bi2TeO5,spaceGroup:C2me,id:mp-23334} |
| RD_118498182799_000 | computation | Reference Data From Materials Project: {formula:CoPt3,spaceGroup:Pm-3m,id:mp-922} |
| RD_118508006650_000 | computation | Reference Data From Materials Project: {formula:K4Hf3Te17,spaceGroup:P2_1/c,id:mp-581963} |
| RD_118512655980_000 | computation | Sr in AFLOW crystal prototype A_tI4_141_a (betaSn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_118518094442_000 | computation | Reference Data From Materials Project: {formula:KCePCO7,spaceGroup:P2_1,id:mp-756880} |
| RD_118520655560_000 | computation | Reference Data From Materials Project: {formula:AgCSN,spaceGroup:Pmnn,id:mp-562550} |
| RD_118546928381_000 | computation | Reference Data From Materials Project: {formula:YAg3(PS4)2,spaceGroup:C2/c,id:mp-561467} |
| RD_118612534508_000 | computation | Reference Data From Materials Project: {formula:Rb2ZrFe(PO4)3,spaceGroup:P2_13,id:mp-694868} |
| RD_118616474267_000 | computation | Reference Data From Materials Project: {formula:NaCaAlSi2O7,spaceGroup:P2_12_12_1,id:mp-686735} |
| RD_118639604512_000 | computation | Reference Data From Materials Project: {formula:Yb2LiGa,spaceGroup:Fm-3m,id:mp-864753} |
| RD_118639827619_000 | computation | Reference Data From Materials Project: {formula:PuFe2,spaceGroup:Fd-3m,id:mp-2570} |
| RD_118643542054_000 | computation | Reference Data From Materials Project: {formula:Cd(BiO2)2,spaceGroup:I4_1/amd,id:mp-541433} |
| RD_118660144828_000 | computation | Reference Data From Materials Project: {formula:K2OsO5,spaceGroup:P-6,id:mp-762088} |
| RD_118666332497_000 | computation | Reference Data From Materials Project: {formula:Rb2(ReSe2)3,spaceGroup:C2/c,id:mp-541059} |
| RD_118714187145_000 | computation | Reference Data From Materials Project: {formula:K3CrC5N6O,spaceGroup:P2an,id:mp-705039} |
| RD_118746318307_000 | computation | Reference Data From Materials Project: {formula:AlCo3C,spaceGroup:Pm-3m,id:mp-10037} |
| RD_118756695641_000 | computation | Reference Data From Materials Project: {formula:Hg9(PO4)4,spaceGroup:R3c,id:mp-542054} |
| RD_118806429219_000 | computation | Reference Data From Materials Project: {formula:MnVCuO4,spaceGroup:Ccmm,id:mp-510459} |
| RD_118824900535_000 | computation | Reference Data From Materials Project: {formula:Sm2CdSe4,spaceGroup:I-42d,id:mp-38125} |
| RD_118852650662_000 | computation | Reference Data From Materials Project: {formula:TmB2Ru3,spaceGroup:P6/mmm,id:mp-5620} |
| RD_118856531165_000 | computation | Reference Data From Materials Project: {formula:GaP3(NCl3)3,spaceGroup:P2_1/c,id:mp-683966} |
| RD_118874290914_000 | computation | Reference Data From Materials Project: {formula:KNa2Y(Si2O5)3,spaceGroup:Imcm,id:mp-555155} |
| RD_118887720969_000 | computation | Reference Data From Materials Project: {formula:Ca2TlCd,spaceGroup:Fm-3m,id:mp-867849} |
| RD_118900168816_000 | computation | Reference Data From Materials Project: {formula:H8N2O,spaceGroup:Pc,id:mp-625819} |
| RD_118901947406_000 | computation | Reference Data From Materials Project: {formula:Sc6N2O5,spaceGroup:P1,id:mp-773588} |
| RD_118910900915_000 | computation | FeP in AFLOW crystal prototype AB_oP8_62_c_c (MnP). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_118926063231_000 | computation | Reference Data From Materials Project: {formula:KZr6CCl15,spaceGroup:Pcmm,id:mp-570066} |
| RD_118928227755_000 | computation | Reference Data From Materials Project: {formula:P2W,spaceGroup:Ccm2_1,id:mp-11328} |
| RD_118964571863_000 | computation | Reference Data From Materials Project: {formula:Tb6Al3Si,spaceGroup:I4/mcm,id:mp-17652} |
| RD_118967211971_000 | computation | Reference Data From Materials Project: {formula:VF5,spaceGroup:P2_1/c,id:mp-765928} |
| RD_118991097754_000 | computation | Reference Data From Materials Project: {formula:MnCrO4,spaceGroup:Pmnb,id:mp-780641} |
| RD_119019158184_000 | computation | Reference Data From Materials Project: {formula:NiH18(I5N3)2,spaceGroup:P2_1/c,id:mp-781828} |
| RD_119021241068_000 | computation | Reference Data From Materials Project: {formula:Na3B5Se9,spaceGroup:I4_1/acd,id:mp-531600} |
| RD_119067435163_000 | computation | Br 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_119070295755_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3,spaceGroup:P-6,id:mp-758997} |
| RD_119090674870_000 | computation | Reference Data From Materials Project: {formula:V4P2C,spaceGroup:P-62m,id:mp-29634} |
| RD_119101712984_000 | computation | Reference Data From Materials Project: {formula:LiDy2Cl5,spaceGroup:C2/c,id:mp-28068} |
| RD_119103543050_000 | computation | Reference Data From Materials Project: {formula:Dy5Bi3,spaceGroup:Pnma,id:mp-31464} |
| RD_119104448425_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Pbcn,id:mp-758531} |
| RD_119110449026_000 | computation | Reference Data From Materials Project: {formula:MgAg3,spaceGroup:P6_3/mmc,id:mp-864934} |
| RD_119162200524_000 | computation | Reference Data From Materials Project: {formula:Li10Sn(PO6)2,spaceGroup:P4_2mc,id:mp-696136} |
| RD_119198751102_000 | computation | Reference Data From Materials Project: {formula:Li9Mn21O40,spaceGroup:P1,id:mp-776365} |
| RD_119201589297_000 | computation | Reference Data From Materials Project: {formula:LiIr,spaceGroup:P-6m2,id:mp-279} |
| RD_119206900210_000 | computation | Reference Data From Materials Project: {formula:La3Co2Sn7,spaceGroup:Cmmm,id:mp-11356} |
| RD_119210169484_000 | computation | Reference Data From Materials Project: {formula:Ta2MnOs,spaceGroup:Fm-3m,id:mp-864761} |
| RD_119243844757_000 | computation | Reference Data From Materials Project: {formula:CsMnCr(CN)6,spaceGroup:F-43m,id:mp-505752} |
| RD_119244460087_000 | computation | Reference Data From Materials Project: {formula:MoN,spaceGroup:Fm-3m,id:mp-16730} |
| RD_119256501285_000 | computation | Reference Data From Materials Project: {formula:N2O5,spaceGroup:P6_3/mmc,id:mp-504769} |
| RD_119266315256_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_119274770243_000 | computation | Reference Data From Materials Project: {formula:Li4VF7,spaceGroup:C2/c,id:mp-764769} |
| RD_119310810247_000 | computation | Reference Data From Materials Project: {formula:CsUTiTe5,spaceGroup:Pmma,id:mp-617298} |
| RD_119324478249_000 | computation | Reference Data From Materials Project: {formula:Ca(BC)2,spaceGroup:P4_2/mmc,id:mp-15607} |
| RD_119329247357_000 | computation | Reference Data From Materials Project: {formula:SrPd2,spaceGroup:Fd-3m,id:mp-1558} |
| RD_119360083765_000 | computation | Reference Data From Materials Project: {formula:Li4Ga3Si3ClO12,spaceGroup:P-43n,id:mp-554203} |
| RD_119364604044_000 | computation | Reference Data From Materials Project: {formula:CdH3NO5,spaceGroup:Pbca,id:mp-722862} |
| RD_119383191784_000 | computation | Reference Data From Materials Project: {formula:ZnAs2C6S12N12(OF2)6,spaceGroup:P-3,id:mp-556173} |
| RD_119447458809_000 | computation | Reference Data From Materials Project: {formula:Zn3Rh,spaceGroup:I4/mmm,id:mp-865342} |
| RD_119463125338_000 | computation | Reference Data From Materials Project: {formula:Li3SbS4,spaceGroup:P-43m,id:mp-850275} |
| RD_119475382326_000 | computation | Reference Data From Materials Project: {formula:Tb(CuGe)2,spaceGroup:I4/mmm,id:mp-4521} |
| RD_119486017959_000 | computation | Reference Data From Materials Project: {formula:SnPHO5,spaceGroup:P-1,id:mp-775543} |
| RD_119493377463_000 | computation | Reference Data From Materials Project: {formula:Sm2Be2GeO7,spaceGroup:P-42_1m,id:mp-14416} |
| RD_119510609221_000 | computation | Reference Data From Materials Project: {formula:Dy2Ge2O7,spaceGroup:C2,id:mp-768241} |
| RD_119512603686_000 | computation | Reference Data From Materials Project: {formula:LiB6C,spaceGroup:Cm2m,id:mp-569450} |
| RD_119515501914_000 | computation | Reference Data From Materials Project: {formula:Ca2WO5,spaceGroup:Pnma,id:mp-761287} |
| RD_119523256417_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:C2/c,id:mp-540381} |
| RD_119525859546_000 | computation | Ru 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_119529507816_000 | computation | Reference Data From Materials Project: {formula:Na3SrPCO7,spaceGroup:P2_1/m,id:mp-767431} |
| RD_119537854660_000 | computation | Reference Data From Materials Project: {formula:HSN,spaceGroup:Pbnm,id:mp-29349} |
| RD_119537888676_000 | computation | Reference Data From Materials Project: {formula:La3OsO7,spaceGroup:Cmcm,id:mp-31353} |
| RD_119543428461_000 | computation | OP in AFLOW crystal prototype A5B2_oF56_43_a2b_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_119549146491_000 | computation | Reference Data From Materials Project: {formula:Tm2ZnOs,spaceGroup:Fm-3m,id:mp-865236} |
| RD_119555674649_000 | computation | Reference Data From Materials Project: {formula:Ce3SiCuS7,spaceGroup:P6_3,id:mp-558375} |
| RD_119564352513_000 | computation | Reference Data From Materials Project: {formula:AgPO3,spaceGroup:P2_1/c,id:mp-775762} |
| RD_119581424834_000 | computation | Reference Data From Materials Project: {formula:CeGa6Pd,spaceGroup:P4/mmm,id:mp-580215} |
| RD_119588982806_000 | computation | Reference Data From Materials Project: {formula:Ca2CdSn,spaceGroup:Fm-3m,id:mp-861940} |
| RD_119590000130_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_119599210496_000 | computation | Reference Data From Materials Project: {formula:NbNiP2,spaceGroup:Pmnb,id:mp-20948} |
| RD_119612197013_000 | computation | Reference Data From Materials Project: {formula:Hg2PO3F,spaceGroup:Imcb,id:mp-561472} |
| RD_119628117387_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(PO3)4,spaceGroup:P2_1/c,id:mp-774367} |
| RD_119638671748_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2(PS4)3,spaceGroup:P2_1/c,id:mp-778433} |
| RD_119654709472_000 | computation | Reference Data From Materials Project: {formula:KFeH2S2O9,spaceGroup:P2_1/m,id:mp-764405} |
| RD_119658980649_000 | computation | CSi in AFLOW crystal prototype A2B_cP12_205_c_a (binary oxide (R. Friedrich), ICSD #87178). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_119660332202_000 | computation | Reference Data From Materials Project: {formula:ScCd,spaceGroup:Pm-3m,id:mp-1211} |
| RD_119705885726_000 | computation | Reference Data From Materials Project: {formula:CeCdAsO,spaceGroup:P4/nmm,id:mp-10316} |
| RD_119707905902_000 | computation | Reference Data From Materials Project: {formula:Ag2F5,spaceGroup:P-1,id:mp-542298} |
| RD_119709394950_000 | computation | Reference Data From Materials Project: {formula:Li2VF6,spaceGroup:Cmc2_1,id:mp-868191} |
| RD_119711136931_000 | computation | Reference Data From Materials Project: {formula:K2Cr2Cd(H2O5)2,spaceGroup:P-1,id:mp-24928} |
| RD_119727970593_000 | computation | Reference Data From Materials Project: {formula:SiNi2,spaceGroup:P6_3/mmc,id:mp-507} |
| RD_119751433196_000 | computation | Reference Data From Materials Project: {formula:CrBiO3,spaceGroup:Pbnm,id:mp-566058} |
| RD_119759887883_000 | computation | Reference Data From Materials Project: {formula:Na2TiCr(PO4)3,spaceGroup:P2_13,id:mp-31639} |
| RD_119784432670_000 | computation | Reference Data From Materials Project: {formula:Gd2W2O9,spaceGroup:P2_1/c,id:mp-773185} |
| RD_119795085181_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:C2,id:mp-774954} |
| RD_119796748754_000 | computation | Reference Data From Materials Project: {formula:NaNbO3,spaceGroup:Pm-3m,id:mp-3136} |
| RD_119807803162_000 | computation | Reference Data From Materials Project: {formula:NaPrPCO7,spaceGroup:P2_1,id:mp-767717} |
| RD_119818655160_000 | computation | Reference Data From Materials Project: {formula:La2Zr2O7,spaceGroup:Fd-3m,id:mp-4974} |
| RD_119833402450_000 | computation | CNb in AFLOW crystal prototype AB2_oP12_62_c_2c (metal-carbide; C1Nb2, ICSD #31973). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_119860748316_000 | computation | Reference Data From Materials Project: {formula:LaSe,spaceGroup:P-1,id:mp-642890} |
| RD_119877016779_000 | computation | AlCr 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_119878179903_000 | computation | Reference Data From Materials Project: {formula:NiN,spaceGroup:F-43m,id:mp-13116} |
| RD_119884678868_000 | computation | Reference Data From Materials Project: {formula:Yb(As2Rh3)2,spaceGroup:P-6m2,id:mp-20082} |
| RD_119885062108_000 | computation | Reference Data From Materials Project: {formula:Sb,spaceGroup:P6_3/mmc,id:mp-80} |
| RD_119887207677_000 | computation | CaH in AFLOW crystal prototype AB2_oP12_62_c_2c (metal-oxide; O2Pr1, ICSD #380398). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_119899195625_000 | computation | Reference Data From Materials Project: {formula:LiHo2Ir,spaceGroup:Fm-3m,id:mp-867913} |
| RD_119909540505_000 | computation | Reference Data From Materials Project: {formula:Ag3AuS2,spaceGroup:P1,id:mp-34982} |
| RD_119921023095_000 | computation | Reference Data From Materials Project: {formula:SrLiP,spaceGroup:P6_3/mmc,id:mp-13276} |
| RD_119941624239_000 | computation | Reference Data From Materials Project: {formula:Pr2Ni12As7,spaceGroup:P-6,id:mp-861597} |
| RD_119944918837_000 | computation | Reference Data From Materials Project: {formula:Rb5Hg19,spaceGroup:I4/m,id:mp-31472} |
| RD_119959959427_000 | computation | Reference Data From Materials Project: {formula:LiMnVP2(HO5)2,spaceGroup:P-1,id:mp-765151} |
| RD_119972095141_000 | computation | Reference Data From Materials Project: {formula:Ba2LaCl7,spaceGroup:P2_1,id:mp-773111} |
| RD_120002625542_000 | computation | Reference Data From Materials Project: {formula:Mo2PO8,spaceGroup:P2_1,id:mp-32124} |
| RD_120003443830_000 | computation | Reference Data From Materials Project: {formula:FeS,spaceGroup:Pmnb,id:mp-21410} |
| RD_120010484114_000 | computation | Reference Data From Materials Project: {formula:MnBO3,spaceGroup:P-6,id:mp-510766} |
| RD_120018880670_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-850520} |
| RD_120024218745_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_097792288799_000 and ClusterEnergyAndForces_4atom_Si__TE_097792288799_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_120027689270_000 | computation | Reference Data From Materials Project: {formula:YTlPd,spaceGroup:P-62m,id:mp-11547} |
| RD_120031629313_000 | computation | Reference Data From Materials Project: {formula:Lu3Ni2Ge3,spaceGroup:Cmcm,id:mp-29779} |
| RD_120059662304_000 | computation | Reference Data From Materials Project: {formula:Ba5Sb3,spaceGroup:P6_3/mcm,id:mp-9909} |
| RD_120064091537_000 | computation | Reference Data From Materials Project: {formula:Pa3Te,spaceGroup:Pm-3m,id:mp-862863} |
| RD_120066325701_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 7 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_7atom_Si__TE_287718322261_000 and ClusterEnergyAndForces_7atom_Si__TE_287718322261_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_120073393508_000 | computation | Reference Data From Materials Project: {formula:YbGa4,spaceGroup:I4/mmm,id:mp-1088} |
| RD_120089296567_000 | computation | Reference Data From Materials Project: {formula:KGePCO7,spaceGroup:P2_1,id:mp-754175} |
| RD_120104944214_000 | computation | Reference Data From Materials Project: {formula:TmIn5Co,spaceGroup:P4/mmm,id:mp-19911} |
| RD_120121615712_000 | computation | Reference Data From Materials Project: {formula:VP2H8(NO4)2,spaceGroup:P4bm,id:mp-765665} |
| RD_120122047211_000 | computation | Reference Data From Materials Project: {formula:Mn(IO3)2,spaceGroup:P2_1,id:mp-566835} |
| RD_120137198840_000 | computation | Reference Data From Materials Project: {formula:NaS,spaceGroup:P-62m,id:mp-409} |
| RD_120142496634_000 | computation | Reference Data From Materials Project: {formula:Hf5Al3,spaceGroup:P6_3/mcm,id:mp-2361} |
| RD_120163696826_000 | computation | Reference Data From Materials Project: {formula:PrCoC2,spaceGroup:Cc,id:mp-567341} |
| RD_120172216557_000 | computation | Reference Data From Materials Project: {formula:Ba2CdTe3,spaceGroup:Pmnb,id:mp-16904} |
| RD_120190322155_000 | computation | Reference Data From Materials Project: {formula:Pd,spaceGroup:Fm-3m,id:mp-2} |
| RD_120195083703_000 | computation | Reference Data From Materials Project: {formula:GdSb,spaceGroup:Fm-3m,id:mp-510403} |
| RD_120198956037_000 | computation | Reference Data From Materials Project: {formula:Pr(PdO2)2,spaceGroup:I4_1/a,id:mp-15050} |
| RD_120228832740_000 | computation | Reference Data From Materials Project: {formula:Li2FePHO5,spaceGroup:P2_1/c,id:mp-851030} |
| RD_120236096924_000 | computation | Reference Data From Materials Project: {formula:Mg5(Si8Pt5)2,spaceGroup:F-43m,id:mp-30324} |
| RD_120241649398_000 | computation | Reference Data From Materials Project: {formula:Ti2AlN,spaceGroup:P6_3/mmc,id:mp-4978} |
| RD_120253603357_000 | computation | Reference Data From Materials Project: {formula:Tl3VS4,spaceGroup:I-43m,id:mp-5513} |
| RD_120259631980_000 | computation | Reference Data From Materials Project: {formula:LiNiO2,spaceGroup:Imm2,id:mp-25596} |
| RD_120267892859_000 | computation | Reference Data From Materials Project: {formula:Ce2UO6,spaceGroup:Immm,id:mp-760470} |
| RD_120308325745_000 | computation | Reference Data From Materials Project: {formula:LiP2WO7,spaceGroup:P2_1/c,id:mp-763478} |
| RD_120317492872_000 | computation | Reference Data From Materials Project: {formula:Nd(Sn2Rh)2,spaceGroup:Pmcn,id:mp-669722} |
| RD_120329128478_000 | computation | Reference Data From Materials Project: {formula:Mn2AsHO5,spaceGroup:P2_1/c,id:mp-766716} |
| RD_120330404056_000 | computation | Reference Data From Materials Project: {formula:MgU2O6,spaceGroup:C2/c,id:mp-686040} |
| RD_120358519712_000 | computation | Reference Data From Materials Project: {formula:BiRu2(CO)6,spaceGroup:P2_1/c,id:mp-652854} |
| RD_120366656526_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3F8,spaceGroup:R-3m,id:mp-776732} |
| RD_120367181046_000 | computation | Reference Data From Materials Project: {formula:SnHg7(P2Br3)2,spaceGroup:P2_13,id:mp-570135} |
| RD_120372776515_000 | computation | BN in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_120377491261_000 | computation | Reference Data From Materials Project: {formula:ScPt3,spaceGroup:Pm-3m,id:mp-481} |
| RD_120387093852_000 | computation | Reference Data From Materials Project: {formula:Nb2CrSe4,spaceGroup:P6_3/mmc,id:mp-570420} |
| RD_120403744838_000 | computation | FeNb in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_120408343190_000 | computation | Reference Data From Materials Project: {formula:CaB2F8,spaceGroup:Pcab,id:mp-12146} |
| RD_120415109787_000 | computation | Reference Data From Materials Project: {formula:LaZr9O20,spaceGroup:P-1,id:mp-675563} |
| RD_120418249575_000 | computation | Reference Data From Materials Project: {formula:K3LiMn4(MoO4)6,spaceGroup:R3c,id:mp-743574} |
| RD_120431967607_000 | computation | Reference Data From Materials Project: {formula:Ce3B2(ClO2)3,spaceGroup:P6_3/m,id:mp-680695} |
| RD_120433537581_000 | computation | Reference Data From Materials Project: {formula:K2Th(CuS2)2,spaceGroup:C2/m,id:mp-555425} |
| RD_120473522919_000 | computation | Reference Data From Materials Project: {formula:SmAl2,spaceGroup:Fd-3m,id:mp-2358} |
| RD_120477912589_000 | computation | Reference Data From Materials Project: {formula:HfPt,spaceGroup:Pm-3m,id:mp-11455} |
| RD_120482479598_000 | computation | Reference Data From Materials Project: {formula:Cd3In,spaceGroup:Pm-3m,id:mp-12661} |
| RD_120484259413_000 | computation | Reference Data From Materials Project: {formula:NbTlO3,spaceGroup:P1,id:mp-757636} |
| RD_120532275128_000 | computation | Reference Data From Materials Project: {formula:Tm2Cu2O5,spaceGroup:Pbn2_1,id:mp-3120} |
| RD_120555833437_000 | computation | Reference Data From Materials Project: {formula:H5ClO2,spaceGroup:P2_1/c,id:mp-24381} |
| RD_120556431414_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_120572860863_000 | computation | Reference Data From Materials Project: {formula:Ru2S4Cl13,spaceGroup:P2_1/c,id:mp-653758} |
| RD_120589588698_000 | computation | Reference Data From Materials Project: {formula:Sb7(O2F3)3,spaceGroup:C2me,id:mp-759728} |
| RD_120595415890_000 | computation | Reference Data From Materials Project: {formula:CuS4BrN4,spaceGroup:P2_1/c,id:mp-557980} |
| RD_120595989679_000 | computation | Reference Data From Materials Project: {formula:K3As11,spaceGroup:Pnca,id:mp-541000} |
| RD_120599035634_000 | computation | Reference Data From Materials Project: {formula:Th6Mg23,spaceGroup:Fm-3m,id:mp-570442} |
| RD_120612854820_000 | computation | Reference Data From Materials Project: {formula:LiMoP2O7,spaceGroup:C2,id:mp-32057} |
| RD_120635184875_000 | computation | Reference Data From Materials Project: {formula:LiV2(CO3)4,spaceGroup:C2,id:mp-763558} |
| RD_120641731873_000 | computation | Reference Data From Materials Project: {formula:HfAl3,spaceGroup:I4/mmm,id:mp-568718} |
| RD_120641778093_000 | computation | Reference Data From Materials Project: {formula:VO2F,spaceGroup:P2_1/c,id:mp-764315} |
| RD_120654509036_000 | computation | Reference Data From Materials Project: {formula:K7TaAs4,spaceGroup:P2_1nm,id:mp-18073} |
| RD_120682772147_000 | computation | Reference Data From Materials Project: {formula:HfMgPd2,spaceGroup:Fm-3m,id:mp-865049} |
| RD_120706780714_000 | computation | Reference Data From Materials Project: {formula:K6MnS4,spaceGroup:P6_3mc,id:mp-18244} |
| RD_120711358009_000 | computation | Reference Data From Materials Project: {formula:Li3CoPCO7,spaceGroup:P2_1/c,id:mp-767901} |
| RD_120721922618_000 | computation | Reference Data From Materials Project: {formula:Li2TlBi,spaceGroup:Fm-3m,id:mp-865713} |
| RD_120732157459_000 | computation | Reference Data From Materials Project: {formula:TiMnRh2,spaceGroup:Fm-3m,id:mp-865523} |
| RD_120751251946_000 | computation | AlTi in AFLOW crystal prototype A2B_oC12_65_acg_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_120754457518_000 | computation | Reference Data From Materials Project: {formula:TlPPbS4,spaceGroup:Pmcn,id:mp-510646} |
| RD_120762172480_000 | computation | Reference Data From Materials Project: {formula:UBr3,spaceGroup:P6_3/m,id:mp-23255} |
| RD_120770671015_000 | computation | Reference Data From Materials Project: {formula:Rb2Pd3Se4,spaceGroup:Fddd,id:mp-14340} |
| RD_120782298295_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Prepared by reduction of AmF3 with barium at 1000C followed by 10-16 hours of vacuum-cooling. |
| RD_120805532520_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P6_3,id:mp-868420} |
| RD_120812377585_000 | computation | Reference Data From Materials Project: {formula:RbNd(PO3)4,spaceGroup:P2_1/c,id:mp-540611} |
| RD_120831495485_000 | computation | Reference Data From Materials Project: {formula:Yb2C(NO)2,spaceGroup:P-3m1,id:mp-13041} |
| RD_120855413591_000 | computation | Reference Data From Materials Project: {formula:Li3Cu2(SO4)3,spaceGroup:P2_1/c,id:mp-768553} |
| RD_120858216566_000 | computation | Reference Data From Materials Project: {formula:FeS2,spaceGroup:P2/c,id:mp-850009} |
| RD_120882512519_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_120883324774_000 | computation | Reference Data From Materials Project: {formula:BaV2CdO7,spaceGroup:Pmcn,id:mp-25791} |
| RD_120902750145_000 | computation | Reference Data From Materials Project: {formula:Tb15(Ni4P3)7,spaceGroup:P6_3/m,id:mp-649833} |
| RD_120931755107_000 | computation | Reference Data From Materials Project: {formula:Na2Si(H3O2)6,spaceGroup:Ibca,id:mp-722977} |
| RD_120943288389_000 | computation | Reference Data From Materials Project: {formula:CrO,spaceGroup:P4_2/mmc,id:mp-780820} |
| RD_120956076249_000 | computation | Reference Data From Materials Project: {formula:NbN,spaceGroup:P-6m2,id:mp-2634} |
| RD_120971471292_000 | computation | Reference Data From Materials Project: {formula:Pb2CO3F2,spaceGroup:Pnca,id:mp-555946} |
| RD_120980545200_000 | computation | Reference Data From Materials Project: {formula:LiP3W2O13,spaceGroup:P2_1/c,id:mp-763539} |
| RD_120983154582_000 | computation | Reference Data From Materials Project: {formula:LuSeO3F,spaceGroup:P-1,id:mp-561326} |
| RD_120999711059_000 | computation | Reference Data From Materials Project: {formula:V(SO4)2,spaceGroup:R3,id:mp-773973} |
| RD_121009023892_000 | computation | OV in AFLOW crystal prototype A5B2_mC28_15_e2f_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_121011137487_000 | computation | Reference Data From Materials Project: {formula:Al13Co4,spaceGroup:Pmnn,id:mp-30751} |
| RD_121017412852_000 | computation | Reference Data From Materials Project: {formula:Na5Mn7O16,spaceGroup:C2/m,id:mp-765607} |
| RD_121030222210_000 | computation | Reference Data From Materials Project: {formula:Fe2Re3,spaceGroup:P4_132,id:mp-639789} |
| RD_121036348555_000 | computation | Reference Data From Materials Project: {formula:FeH4(ClO)2,spaceGroup:C2/m,id:mp-504883} |
| RD_121056026321_000 | computation | Reference Data From Materials Project: {formula:KAlO2,spaceGroup:Pbca,id:mp-5525} |
| RD_121061256818_000 | computation | Reference Data From Materials Project: {formula:CaYRh2,spaceGroup:Fm-3m,id:mp-865002} |
| RD_121073468546_000 | computation | Reference Data From Materials Project: {formula:Tl2SiF6,spaceGroup:Fm-3m,id:mp-5033} |
| RD_121104546079_000 | computation | Reference Data From Materials Project: {formula:SmCdAu2,spaceGroup:Fm-3m,id:mp-867882} |
| RD_121107394439_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_121163219003_000 | computation | Reference Data From Materials Project: {formula:Ba3LiTi5Nb3O21,spaceGroup:P1,id:mp-686745} |
| RD_121167510316_000 | computation | Reference Data From Materials Project: {formula:Ta2Co4O9,spaceGroup:P2an,id:mp-773173} |
| RD_121212171783_000 | computation | Reference Data From Materials Project: {formula:Tb3InN,spaceGroup:Pm-3m,id:mp-19769} |
| RD_121213866807_000 | computation | Reference Data From Materials Project: {formula:Li6V2C4SO16,spaceGroup:Fd3,id:mp-777141} |
| RD_121216893718_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_398648437297_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_398648437297_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_121233502333_000 | computation | Reference Data From Materials Project: {formula:TbNa2O3,spaceGroup:C2/c,id:mp-28430} |
| RD_121234938336_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_121275180055_000 | computation | Reference Data From Materials Project: {formula:Sr3CaIrO6,spaceGroup:R-3c,id:mp-559635} |
| RD_121289864839_000 | computation | Reference Data From Materials Project: {formula:ZnH20S2(NO7)2,spaceGroup:P2_1/c,id:mp-706284} |
| RD_121293473066_000 | computation | Reference Data From Materials Project: {formula:Ce(CoSi)2,spaceGroup:I4/mmm,id:mp-3437} |
| RD_121315895170_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_789907260699_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_789907260699_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_121319935141_000 | computation | Reference Data From Materials Project: {formula:TiP2,spaceGroup:Pmnb,id:mp-20327} |
| RD_121327924219_000 | computation | Reference Data From Materials Project: {formula:ErCd,spaceGroup:Pm-3m,id:mp-867} |
| RD_121352595826_000 | computation | Reference Data From Materials Project: {formula:KAgSe,spaceGroup:P4/nmm,id:mp-16236} |
| RD_121354948235_000 | computation | Reference Data From Materials Project: {formula:Nb3SiTe6,spaceGroup:Pnam,id:mp-505137} |
| RD_121359380967_000 | computation | Reference Data From Materials Project: {formula:NaMgTl2,spaceGroup:Fm-3m,id:mp-865110} |
| RD_121370635414_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(PO4)2,spaceGroup:P-3,id:mp-868756} |
| RD_121378972197_000 | computation | Reference Data From Materials Project: {formula:Na2FeO3,spaceGroup:Cmce,id:mp-778722} |
| RD_121390629499_000 | computation | Reference Data From Materials Project: {formula:ReH(CO)4,spaceGroup:P-1,id:mp-722571} |
| RD_121407553996_000 | computation | Reference Data From Materials Project: {formula:Ba10Al3Ge7,spaceGroup:P6_3/mcm,id:mp-27568} |
| RD_121442881110_000 | computation | Reference Data From Materials Project: {formula:Ni3Mo3C,spaceGroup:Fd-3m,id:mp-569179} |
| RD_121445770680_000 | computation | Reference Data From Materials Project: {formula:YbMgGe,spaceGroup:Pmnb,id:mp-542172} |
| RD_121452165837_000 | computation | Reference Data From Materials Project: {formula:Pr2MgTl,spaceGroup:Fm-3m,id:mp-861505} |
| RD_121463531384_000 | computation | Reference Data From Materials Project: {formula:H3N,spaceGroup:P2_12_12_1,id:mp-643432} |
| RD_121472306525_000 | computation | Reference Data From Materials Project: {formula:NaAsSe2,spaceGroup:I4_1/amd,id:mp-34663} |
| RD_121509201639_000 | computation | Reference Data From Materials Project: {formula:AlP(H2O3)2,spaceGroup:Pbca,id:mp-24045} |
| RD_121513147463_000 | computation | Reference Data From Materials Project: {formula:Ti2N2O,spaceGroup:P1,id:mp-776280} |
| RD_121518191432_000 | computation | Reference Data From Materials Project: {formula:HgH2C6(NCl2)2,spaceGroup:P2_1/c,id:mp-736545} |
| RD_121532956722_000 | computation | OV 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_121560847183_000 | computation | Reference Data From Materials Project: {formula:CaIn2Pd,spaceGroup:Cmcm,id:mp-22717} |
| RD_121568416020_000 | computation | Reference Data From Materials Project: {formula:Mn7Nb(PO4)12,spaceGroup:P1,id:mp-776750} |
| RD_121568454064_000 | computation | Reference Data From Materials Project: {formula:Ni2B,spaceGroup:I4/mcm,id:mp-2536} |
| RD_121572619623_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_121576083198_000 | computation | Reference Data From Materials Project: {formula:Ce(NiP)2,spaceGroup:I4/mmm,id:mp-569697} |
| RD_121579747535_000 | computation | Reference Data From Materials Project: {formula:Mg3WO6,spaceGroup:Pa3,id:mp-771293} |
| RD_121582760764_000 | computation | CNb 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_121587895787_000 | computation | Reference Data From Materials Project: {formula:K2Zn(H2N)4,spaceGroup:P-1,id:mp-722979} |
| RD_121598182815_000 | computation | Reference Data From Materials Project: {formula:CuWO4,spaceGroup:P-1,id:mp-510632} |
| RD_121605580691_000 | computation | Reference Data From Materials Project: {formula:Li6Nb3Fe3O16,spaceGroup:Cm,id:mp-771588} |
| RD_121622748650_000 | computation | Reference Data From Materials Project: {formula:Mn(ReO4)2,spaceGroup:P-3,id:mp-627380} |
| RD_121642164942_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 64-atom simple hexagonal unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_549707618797_000 and TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_549707618797_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 6 x 6 x 6 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 108 irredundant k-points). |
| RD_121643534577_000 | computation | Reference Data From Materials Project: {formula:DyCuS2,spaceGroup:Pmcn,id:mp-555044} |
| RD_121644038871_000 | computation | Reference Data From Materials Project: {formula:NO2,spaceGroup:Im3,id:mp-2789} |
| RD_121654987433_000 | computation | Reference Data From Materials Project: {formula:Al5BO9,spaceGroup:Ccm2_1,id:mp-3281} |
| RD_121659236678_000 | computation | Reference Data From Materials Project: {formula:Pr3PbC,spaceGroup:Pm-3m,id:mp-20388} |
| RD_121668514993_000 | computation | Reference Data From Materials Project: {formula:CdS,spaceGroup:F-43m,id:mp-2469} |
| RD_121684501909_000 | computation | Reference Data From Materials Project: {formula:Mn(NbS2)3,spaceGroup:P6_322,id:mp-10199} |
| RD_121685491674_000 | computation | Reference Data From Materials Project: {formula:BaLiH3,spaceGroup:Pm-3m,id:mp-23818} |