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_073317527448_000 | computation | Reference Data From Materials Project: {formula:Sc3BPb,spaceGroup:Pm-3m,id:mp-10133} |
| RD_073336762837_000 | computation | Reference Data From Materials Project: {formula:SrTiO3,spaceGroup:I4/mcm,id:mp-4651} |
| RD_073341321686_000 | computation | Reference Data From Materials Project: {formula:BaH3C3O7,spaceGroup:P2_1/c,id:mp-23755} |
| RD_073348438277_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_073363449574_000 | computation | Reference Data From Materials Project: {formula:CdB4O7,spaceGroup:Pbca,id:mp-13603} |
| RD_073366754862_000 | computation | Reference Data From Materials Project: {formula:TiTc2Sb,spaceGroup:Fm-3m,id:mp-865809} |
| RD_073392275042_000 | computation | NTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_073432942920_000 | computation | Reference Data From Materials Project: {formula:YInO3,spaceGroup:P6_3cm,id:mp-504607} |
| RD_073448933059_000 | computation | Reference Data From Materials Project: {formula:Sr5As3,spaceGroup:P6_3/mcm,id:mp-15698} |
| RD_073456480521_000 | computation | Reference Data From Materials Project: {formula:V2CrRu,spaceGroup:Fm-3m,id:mp-865494} |
| RD_073460369220_000 | computation | Reference Data From Materials Project: {formula:HfP2O7,spaceGroup:P2_1/c,id:mp-768745} |
| RD_073461546887_000 | computation | Reference Data From Materials Project: {formula:Li2Co4O3F8,spaceGroup:P-1,id:mp-780832} |
| RD_073465635147_000 | computation | Reference Data From Materials Project: {formula:LaP3H8O7,spaceGroup:P-1,id:mp-697701} |
| RD_073475007867_000 | computation | Reference Data From Materials Project: {formula:Na2Al2Si3(HO3)4,spaceGroup:F2dd,id:mp-510599} |
| RD_073481705131_000 | computation | HNi in AFLOW crystal prototype AB2_mC6_8_a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_073485669136_000 | computation | Reference Data From Materials Project: {formula:LiCrPH2O5,spaceGroup:P2_1/c,id:mp-781961} |
| RD_073490230793_000 | computation | Reference Data From Materials Project: {formula:TaGaO4,spaceGroup:Pc2_1n,id:mp-33508} |
| RD_073503415287_000 | computation | Reference Data From Materials Project: {formula:Ce2Nd2O7,spaceGroup:Fd-3m,id:mp-754846} |
| RD_073510043454_000 | computation | In in AFLOW crystal prototype A_tI2_139_a (In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_073525892085_000 | computation | Reference Data From Materials Project: {formula:Er2SeO2,spaceGroup:P-3m1,id:mp-13975} |
| RD_073536472374_000 | computation | Reference Data From Materials Project: {formula:Sm2Ti3(BiO6)2,spaceGroup:I4/mmm,id:mp-557438} |
| RD_073539972046_000 | computation | Reference Data From Materials Project: {formula:NiPb,spaceGroup:P6_3/mmc,id:mp-569446} |
| RD_073588445177_000 | computation | Reference Data From Materials Project: {formula:Sn3(PO4)2,spaceGroup:P2_1/c,id:mp-27493} |
| RD_073588657599_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_073591804918_000 | computation | Reference Data From Materials Project: {formula:DyPPt,spaceGroup:P-6m2,id:mp-16326} |
| RD_073594947454_000 | computation | Reference Data From Materials Project: {formula:Y2Ni7,spaceGroup:R-3m,id:mp-574339} |
| RD_073602763479_000 | computation | Reference Data From Materials Project: {formula:Lu2(CN2)3,spaceGroup:R32,id:mp-568116} |
| RD_073607651922_000 | computation | Reference Data From Materials Project: {formula:Sr3SbN,spaceGroup:Pm-3m,id:mp-7752} |
| RD_073607849019_000 | computation | Reference Data From Materials Project: {formula:Ni10Sn5P3,spaceGroup:P-1,id:mp-510445} |
| RD_073630076566_000 | computation | Reference Data From Materials Project: {formula:Li4Nb3Fe3(SbO8)2,spaceGroup:P1,id:mp-868012} |
| RD_073643279910_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_073645208744_000 | computation | Reference Data From Materials Project: {formula:TbNaGeO4,spaceGroup:Pcmn,id:mp-16927} |
| RD_073651916027_000 | computation | Reference Data From Materials Project: {formula:Nd3SnN,spaceGroup:Pm-3m,id:mp-22350} |
| RD_073667120155_000 | computation | Reference Data From Materials Project: {formula:Th(SiCu)2,spaceGroup:I4/mmm,id:mp-5948} |
| RD_073673114576_000 | computation | Reference Data From Materials Project: {formula:Ta2CrNO5,spaceGroup:P1,id:mp-849982} |
| RD_073682358244_000 | computation | Reference Data From Materials Project: {formula:Nd2Be2SiO7,spaceGroup:P-42_1m,id:mp-9077} |
| RD_073692366697_000 | computation | Reference Data From Materials Project: {formula:Na3Ir(NO2)6,spaceGroup:R-3m,id:mp-22102} |
| RD_073703409841_000 | computation | Reference Data From Materials Project: {formula:LiAg2F4,spaceGroup:Fd-3m,id:mp-753385} |
| RD_073721928045_000 | computation | Reference Data From Materials Project: {formula:AlTlF4,spaceGroup:I4/mcm,id:mp-557233} |
| RD_073730383241_000 | computation | Reference Data From Materials Project: {formula:SrZn5,spaceGroup:P6/mmm,id:mp-638} |
| RD_073738895465_000 | computation | Reference Data From Materials Project: {formula:Sr11(OsO6)4,spaceGroup:I4_1/a,id:mp-556809} |
| RD_073747887411_000 | computation | Reference Data From Materials Project: {formula:Ho2Mn2O7,spaceGroup:Fd-3m,id:mp-769917} |
| RD_073748371035_000 | computation | Reference Data From Materials Project: {formula:Sm(FeSi)2,spaceGroup:I4/mmm,id:mp-567859} |
| RD_073758933775_000 | computation | Reference Data From Materials Project: {formula:CePt5,spaceGroup:P6/mmm,id:mp-542777} |
| RD_073763416423_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(P2O7)2,spaceGroup:P2_1/c,id:mp-31985} |
| RD_073781391246_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_073787872888_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(PO4)3,spaceGroup:C2/c,id:mp-31832} |
| RD_073790467373_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:Cmmm,id:mp-778573} |
| RD_073793357823_000 | computation | Reference Data From Materials Project: {formula:TmAgPb,spaceGroup:P-62m,id:mp-20522} |
| RD_073816979802_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_073826267278_000 | computation | Reference Data From Materials Project: {formula:CsFeH24(SO10)2,spaceGroup:Pa3,id:mp-746702} |
| RD_073851525408_000 | computation | Reference Data From Materials Project: {formula:NaW6CCl18,spaceGroup:P6_3/m,id:mp-567182} |
| RD_073853772998_000 | computation | Reference Data From Materials Project: {formula:MnMoO4,spaceGroup:C2/m,id:mp-19081} |
| RD_073855419114_000 | computation | Re in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_073867018235_000 | computation | Reference Data From Materials Project: {formula:ZrCl3,spaceGroup:P-31m,id:mp-569391} |
| RD_073873102463_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P6_5,id:mp-762243} |
| RD_073894237830_000 | computation | Reference Data From Materials Project: {formula:CaAlSi,spaceGroup:P-6m2,id:mp-3173} |
| RD_073894761150_000 | computation | Reference Data From Materials Project: {formula:AcPbAu2,spaceGroup:Fm-3m,id:mp-867422} |
| RD_073896592518_000 | computation | Ca in AFLOW crystal prototype A_tI2_139_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_073944327910_000 | computation | Reference Data From Materials Project: {formula:Bi2(SO4)3,spaceGroup:R-3,id:mp-760109} |
| RD_073954030730_000 | computation | Reference Data From Materials Project: {formula:Ac2CdSn,spaceGroup:Fm-3m,id:mp-862319} |
| RD_073977890992_000 | computation | Unstable twinning energy (gamma_ut) fcc Au at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_073982327686_000 | computation | Reference Data From Materials Project: {formula:K4Th(MoO4)4,spaceGroup:I4_1/a,id:mp-566830} |
| RD_073991515986_000 | computation | Reference Data From Materials Project: {formula:Pm2MgGa,spaceGroup:Fm-3m,id:mp-863705} |
| RD_074028870142_000 | computation | Reference Data From Materials Project: {formula:Fe7O8,spaceGroup:P-1,id:mp-715333} |
| RD_074031432793_000 | computation | AlNb in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_074061125007_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Sr, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-867202) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_074061583091_000 | computation | Reference Data From Materials Project: {formula:Li3Mo4P5O24,spaceGroup:Cc,id:mp-705470} |
| RD_074068098870_000 | computation | Reference Data From Materials Project: {formula:Na5(NiO2)6,spaceGroup:P-1,id:mp-765679} |
| RD_074118358263_000 | computation | Reference Data From Materials Project: {formula:Na2PSe3,spaceGroup:Ccme,id:mp-567228} |
| RD_074134575315_000 | computation | Reference Data From Materials Project: {formula:LiGa2Rh,spaceGroup:Fm-3m,id:mp-4913} |
| RD_074162810289_000 | computation | Reference Data From Materials Project: {formula:Mn2Si2Pb2O9,spaceGroup:C222_1,id:mp-566123} |
| RD_074164965440_000 | computation | Reference Data From Materials Project: {formula:Cs2CoF6,spaceGroup:Fm-3m,id:mp-610706} |
| RD_074166613566_000 | computation | Reference Data From Materials Project: {formula:TiNb2Zn(PbO3)4,spaceGroup:Cm,id:mp-684721} |
| RD_074198173226_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Cu3Sn3O16,spaceGroup:Cm,id:mp-776835} |
| RD_074214676314_000 | computation | Reference Data From Materials Project: {formula:Cs2GeF6,spaceGroup:Fm-3m,id:mp-8217} |
| RD_074217584886_000 | computation | Reference Data From Materials Project: {formula:Sn2P2O7,spaceGroup:P-1,id:mp-767140} |
| RD_074225315954_000 | computation | Reference Data From Materials Project: {formula:CrFe3Cu2(PO4)6,spaceGroup:R3,id:mp-773538} |
| RD_074226507155_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ba, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-56) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_074258521085_000 | computation | Reference Data From Materials Project: {formula:CaSiN2,spaceGroup:Pbca,id:mp-568965} |
| RD_074275286877_000 | computation | Reference Data From Materials Project: {formula:La2Ti2O7,spaceGroup:Fd-3m,id:mp-4423} |
| RD_074283031138_000 | computation | Reference Data From Materials Project: {formula:Pr4V5(Si2O11)2,spaceGroup:C2/m,id:mp-541457} |
| RD_074297955866_000 | computation | Reference Data From Materials Project: {formula:ScAuO2,spaceGroup:P6_3/mmc,id:mp-11023} |
| RD_074304532321_000 | computation | Reference Data From Materials Project: {formula:TmSb,spaceGroup:Fm-3m,id:mp-2520} |
| RD_074306404393_000 | computation | Reference Data From Materials Project: {formula:Ag2Bi2S3Cl2,spaceGroup:P-1,id:mp-559071} |
| RD_074313911305_000 | computation | Reference Data From Materials Project: {formula:Li2CuF5,spaceGroup:P2_1/c,id:mp-867690} |
| RD_074315929090_000 | computation | Reference Data From Materials Project: {formula:Tl7Bi3I16,spaceGroup:Cmcm,id:mp-684055} |
| RD_074316842803_000 | computation | Ni in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_074366389366_000 | computation | Reference Data From Materials Project: {formula:Er5NiPb3,spaceGroup:P6_3/mcm,id:mp-570864} |
| RD_074376659992_000 | computation | Reference Data From Materials Project: {formula:AlAgS2,spaceGroup:P3m1,id:mp-7885} |
| RD_074378057152_000 | computation | Reference Data From Materials Project: {formula:Li4Be3As3ClO12,spaceGroup:P-43n,id:mp-560072} |
| RD_074381904477_000 | computation | Reference Data From Materials Project: {formula:Sr2LaCl7,spaceGroup:P2_1/c,id:mp-771888} |
| RD_074393512152_000 | computation | Reference Data From Materials Project: {formula:KAlH6(OF3)2,spaceGroup:Pa3,id:mp-723378} |
| RD_074396992474_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3(P2O7)2,spaceGroup:P-1,id:mp-765858} |
| RD_074402444251_000 | computation | Reference Data From Materials Project: {formula:K2V3P4H4O19,spaceGroup:P-1,id:mp-743881} |
| RD_074406061613_000 | computation | Reference Data From Materials Project: {formula:KAuI3,spaceGroup:P2_1/c,id:mp-31045} |
| RD_074415676472_000 | computation | Reference Data From Materials Project: {formula:Ga3NO3,spaceGroup:P6_3/m,id:mp-779435} |
| RD_074442001349_000 | computation | Reference Data From Materials Project: {formula:GdBO3,spaceGroup:P6_3/mmc,id:mp-561949} |
| RD_074445935074_000 | computation | Reference Data From Materials Project: {formula:Zn2Hg2H2Se2O11,spaceGroup:Pbcm,id:mp-759925} |
| RD_074449654998_000 | computation | Reference Data From Materials Project: {formula:Mn4O7F,spaceGroup:P2_1,id:mp-777693} |
| RD_074478285853_000 | computation | Reference Data From Materials Project: {formula:Tb2CaS4,spaceGroup:I-42d,id:mp-38327} |
| RD_074497867308_000 | computation | Reference Data From Materials Project: {formula:CaSbPt,spaceGroup:Pmnb,id:mp-8487} |
| RD_074501649282_000 | computation | Reference Data From Materials Project: {formula:TiGaRh2,spaceGroup:Fm-3m,id:mp-866157} |
| RD_074502448652_000 | computation | Reference Data From Materials Project: {formula:Re3C14NO16,spaceGroup:P2_1/c,id:mp-683995} |
| RD_074531052333_000 | computation | Reference Data From Materials Project: {formula:NaPO3,spaceGroup:I4_1/a,id:mp-648053} |
| RD_074532326450_000 | computation | Reference Data From Materials Project: {formula:NaLi5Mn2P2(CO7)2,spaceGroup:P1,id:mp-773703} |
| RD_074535448005_000 | computation | Reference Data From Materials Project: {formula:Ce9GdO20,spaceGroup:P-1,id:mp-675102} |
| RD_074535964409_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2MnO6,spaceGroup:C2/m,id:mp-771528} |
| RD_074555923786_000 | computation | Reference Data From Materials Project: {formula:CoPO4,spaceGroup:P-1,id:mp-769840} |
| RD_074559859444_000 | computation | Reference Data From Materials Project: {formula:YbB4Rh,spaceGroup:Pmcb,id:mp-13344} |
| RD_074591092430_000 | computation | Reference Data From Materials Project: {formula:Gd2ZnRu,spaceGroup:Fm-3m,id:mp-866217} |
| RD_074598836482_000 | computation | Reference Data From Materials Project: {formula:PmInNi2,spaceGroup:Fm-3m,id:mp-862922} |
| RD_074625944301_000 | computation | Reference Data From Materials Project: {formula:LaSiRu,spaceGroup:P4/nmm,id:mp-4579} |
| RD_074646817626_000 | computation | Reference Data From Materials Project: {formula:Ca3Sc2(SiO4)3,spaceGroup:Ia-3d,id:mp-6255} |
| RD_074647716069_000 | computation | Reference Data From Materials Project: {formula:Mg(CoO2)2,spaceGroup:Fd-3m,id:mp-769657} |
| RD_074657529307_000 | computation | Reference Data From Materials Project: {formula:Cu3OF5,spaceGroup:P1,id:mp-760891} |
| RD_074665905980_000 | computation | Reference Data From Materials Project: {formula:Na6Sn2P(CO4)4,spaceGroup:Fd3,id:mp-769373} |
| RD_074669056819_000 | computation | Reference Data From Materials Project: {formula:Li5Fe4P4O16F,spaceGroup:I-4,id:mp-762773} |
| RD_074670087247_000 | computation | Reference Data From Materials Project: {formula:Ta2InCuTe4,spaceGroup:I-42m,id:mp-20505} |
| RD_074691177974_000 | computation | Reference Data From Materials Project: {formula:VCo2Si,spaceGroup:Fm-3m,id:mp-20586} |
| RD_074711546022_000 | computation | Reference Data From Materials Project: {formula:Re2PbO8,spaceGroup:P31m,id:mp-29305} |
| RD_074715419279_000 | computation | Reference Data From Materials Project: {formula:NbSeCl3,spaceGroup:P2/c,id:mp-570270} |
| RD_074717259773_000 | computation | Reference Data From Materials Project: {formula:SrH12(ClO3)2,spaceGroup:P321,id:mp-23885} |
| RD_074739977449_000 | computation | AlNb in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_074747546460_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Cr3Ni3O16,spaceGroup:Cm,id:mp-770552} |
| RD_074764169825_000 | computation | Reference Data From Materials Project: {formula:PuPt3,spaceGroup:Pm-3m,id:mp-2523} |
| RD_074774406248_000 | computation | Reference Data From Materials Project: {formula:AlCrCu2,spaceGroup:Fm-3m,id:mp-16494} |
| RD_074781963922_000 | computation | Reference Data From Materials Project: {formula:TcO2,spaceGroup:P2_1/c,id:mp-33137} |
| RD_074783068011_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3CoO8,spaceGroup:C2/m,id:mp-762906} |
| RD_074786929397_000 | computation | NiO 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_074792812714_000 | computation | Reference Data From Materials Project: {formula:ErPaTc2,spaceGroup:Fm-3m,id:mp-863734} |
| RD_074819931493_000 | computation | Reference Data From Materials Project: {formula:DyNi2B2C,spaceGroup:I4/mmm,id:mp-6223} |
| RD_074829734483_000 | computation | Reference Data From Materials Project: {formula:TlCO2,spaceGroup:P2_1/c,id:mp-556745} |
| RD_074837131092_000 | computation | Reference Data From Materials Project: {formula:Ce2ZnNi2,spaceGroup:Immm,id:mp-574021} |
| RD_074872078621_000 | computation | Reference Data From Materials Project: {formula:BaB2(HO)8,spaceGroup:P2_1/c,id:mp-720736} |
| RD_074891808039_000 | computation | Reference Data From Materials Project: {formula:Al14Co5Si2,spaceGroup:Pbnm,id:mp-645302} |
| RD_074893122949_000 | computation | Reference Data From Materials Project: {formula:Li4TiS4,spaceGroup:P-43n,id:mp-766600} |
| RD_074918167002_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_074922099586_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:P2_1/c,id:mp-540338} |
| RD_074922888514_000 | computation | Reference Data From Materials Project: {formula:LiCrO2,spaceGroup:P6_3mc,id:mp-766115} |
| RD_074924821054_000 | computation | CdS in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_074942655584_000 | computation | Reference Data From Materials Project: {formula:PmAlAu2,spaceGroup:Fm-3m,id:mp-862836} |
| RD_074953728762_000 | computation | Reference Data From Materials Project: {formula:V3(O2F)2,spaceGroup:C2mm,id:mp-849219} |
| RD_074962316123_000 | computation | Reference Data From Materials Project: {formula:Na6Co2C4SO16,spaceGroup:Fd3,id:mp-780164} |
| RD_074969072179_000 | computation | Reference Data From Materials Project: {formula:UF5,spaceGroup:I-42d,id:mp-1760} |
| RD_074971391486_000 | computation | Reference Data From Materials Project: {formula:ZrGeS,spaceGroup:P4/nmm,id:mp-4997} |
| RD_074971698950_000 | computation | Reference Data From Materials Project: {formula:Na3CrSiCO7,spaceGroup:P2_1/m,id:mp-771435} |
| RD_074975972269_000 | computation | Reference Data From Materials Project: {formula:SrMgF4,spaceGroup:P2_1,id:mp-561022} |
| RD_074998670783_000 | computation | Reference Data From Materials Project: {formula:K2LiSn4,spaceGroup:C2/c,id:mp-680450} |
| RD_075004300212_000 | computation | Reference Data From Materials Project: {formula:Li2CoP2O7,spaceGroup:P1,id:mp-31549} |
| RD_075004926332_000 | computation | Reference Data From Materials Project: {formula:SbC(N3Cl2)3,spaceGroup:P2_1/c,id:mp-650049} |
| RD_075011148378_000 | computation | Reference Data From Materials Project: {formula:MnGaPt,spaceGroup:P6_3/mmc,id:mp-569151} |
| RD_075017671973_000 | computation | Reference Data From Materials Project: {formula:Li4V3NiO8,spaceGroup:C2/m,id:mp-773925} |
| RD_075029656915_000 | computation | Reference Data From Materials Project: {formula:Ni5(P2O7)4,spaceGroup:P-1,id:mp-705436} |
| RD_075032610946_000 | computation | Reference Data From Materials Project: {formula:HgI,spaceGroup:I4/mmm,id:mp-22859} |
| RD_075037484449_000 | computation | Reference Data From Materials Project: {formula:Li(FeO2)2,spaceGroup:P4_322,id:mp-771507} |
| RD_075098354262_000 | computation | Reference Data From Materials Project: {formula:Cs3TlF6,spaceGroup:I4/mmm,id:mp-561827} |
| RD_075103731879_000 | computation | Reference Data From Materials Project: {formula:BaCa2I6,spaceGroup:P2_1/c,id:mp-766310} |
| RD_075115340677_000 | computation | Reference Data From Materials Project: {formula:Yb2Ba2Al4Si3(N5O2)2,spaceGroup:P1,id:mp-684853} |
| RD_075117815179_000 | computation | Reference Data From Materials Project: {formula:Li2InAg,spaceGroup:F-43m,id:mp-30344} |
| RD_075130394013_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_075131794539_000 | computation | Reference Data From Materials Project: {formula:Ba2VI5O17,spaceGroup:P2_1/c,id:mp-705244} |
| RD_075140374800_000 | computation | Reference Data From Materials Project: {formula:LiCa6Ge,spaceGroup:Fm-3m,id:mp-12609} |
| RD_075143322461_000 | computation | Reference Data From Materials Project: {formula:Li21(CoO4)4,spaceGroup:Pc,id:mp-850954} |
| RD_075160189566_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_521947206240_000 and ClusterEnergyAndForces_4atom_Si__TE_521947206240_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_075185632328_000 | computation | Reference Data From Materials Project: {formula:Zr5Al4,spaceGroup:P6_3/mcm,id:mp-570774} |
| RD_075192200852_000 | computation | Reference Data From Materials Project: {formula:Na2CaMg(PO4)2,spaceGroup:P2_1/c,id:mp-556232} |
| RD_075199006607_000 | computation | Reference Data From Materials Project: {formula:K3SbSe4,spaceGroup:R3c,id:mp-8704} |
| RD_075203559181_000 | computation | Reference Data From Materials Project: {formula:K2Mo(SO5)2,spaceGroup:P2_1/c,id:mp-566047} |
| RD_075229951485_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:P2_1/c,id:mp-768032} |
| RD_075238810402_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Fe(BO3)8,spaceGroup:P1,id:mp-779202} |
| RD_075280303532_000 | computation | Reference Data From Materials Project: {formula:YbPmPd2,spaceGroup:Fm-3m,id:mp-865906} |
| RD_075282924715_000 | computation | Reference Data From Materials Project: {formula:V3(P2O7)2,spaceGroup:P2_1/c,id:mp-32416} |
| RD_075290721188_000 | computation | Reference Data From Materials Project: {formula:Tm3(GePd)4,spaceGroup:Immm,id:mp-9694} |
| RD_075291732629_000 | computation | Reference Data From Materials Project: {formula:Pr5(Mo16O27)2,spaceGroup:P2_1/c,id:mp-700127} |
| RD_075300344161_000 | computation | Reference Data From Materials Project: {formula:V3Ni,spaceGroup:Pm-3n,id:mp-7226} |
| RD_075301033916_000 | computation | Reference Data From Materials Project: {formula:Li6Ca12Re4N16O3,spaceGroup:I-43d,id:mp-16181} |
| RD_075302894134_000 | computation | Reference Data From Materials Project: {formula:V3Cd5P6O25,spaceGroup:C2/c,id:mp-565587} |
| RD_075333121007_000 | computation | Reference Data From Materials Project: {formula:LiSiNi2,spaceGroup:Fm-3m,id:mp-10181} |
| RD_075336003065_000 | computation | Reference Data From Materials Project: {formula:EuIn2Pd,spaceGroup:Cmcm,id:mp-21258} |
| RD_075340864132_000 | computation | Reference Data From Materials Project: {formula:FeBr2,spaceGroup:P-3m1,id:mp-22880} |
| RD_075341279947_000 | computation | Reference Data From Materials Project: {formula:Li4MnO2F3,spaceGroup:P-1,id:mp-766927} |
| RD_075353054844_000 | computation | Reference Data From Materials Project: {formula:Ce2(ZnGe2)3,spaceGroup:Cmcm,id:mp-17567} |
| RD_075362095965_000 | computation | Reference Data From Materials Project: {formula:Li2NdAl,spaceGroup:Fm-3m,id:mp-866178} |
| RD_075365872241_000 | computation | Reference Data From Materials Project: {formula:K4Sb2N3O9F7,spaceGroup:Pbcn,id:mp-560219} |
| RD_075367472950_000 | computation | Reference Data From Materials Project: {formula:GaN,spaceGroup:P6_3mc,id:mp-804} |
| RD_075377013059_000 | computation | Reference Data From Materials Project: {formula:LaSeF,spaceGroup:P6_3/mmc,id:mp-7738} |
| RD_075377902362_000 | computation | Reference Data From Materials Project: {formula:SrS,spaceGroup:Pm-3m,id:mp-10627} |
| RD_075385037378_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_353067861102_000 and ClusterEnergyAndForces_3atom_Si__TE_353067861102_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_075408965691_000 | computation | Reference Data From Materials Project: {formula:LiSn2P5O16,spaceGroup:Pc,id:mp-673029} |
| RD_075444609738_000 | computation | Reference Data From Materials Project: {formula:CsC2I3N2,spaceGroup:Pnmm,id:mp-608206} |
| RD_075447880709_000 | computation | Reference Data From Materials Project: {formula:BaNaSb,spaceGroup:F-43m,id:mp-961774} |
| RD_075460107182_000 | computation | Reference Data From Materials Project: {formula:KFePO4,spaceGroup:Pcmn,id:mp-746071} |
| RD_075463328391_000 | computation | AuCd 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_075506775714_000 | computation | Reference Data From Materials Project: {formula:K3Pu(PS4)2,spaceGroup:P2_1/c,id:mp-510006} |
| RD_075510696618_000 | computation | Reference Data From Materials Project: {formula:HfB2,spaceGroup:P6/mmm,id:mp-1994} |
| RD_075546331443_000 | computation | Reference Data From Materials Project: {formula:NbTe5Pd,spaceGroup:Pmcn,id:mp-28616} |
| RD_075557936456_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-761946} |
| RD_075603190258_000 | computation | Reference Data From Materials Project: {formula:Li(NiO2)2,spaceGroup:P-1,id:mp-771532} |
| RD_075604310256_000 | computation | Reference Data From Materials Project: {formula:Na3SiH5O6,spaceGroup:Pbca,id:mp-703468} |
| RD_075612702503_000 | computation | Reference Data From Materials Project: {formula:Y2NiIr,spaceGroup:Fm-3m,id:mp-865432} |
| RD_075630831455_000 | computation | Reference Data From Materials Project: {formula:LiTiO2,spaceGroup:P6_3/mmc,id:mp-764648} |
| RD_075665984032_000 | computation | Reference Data From Materials Project: {formula:Lu2WO6,spaceGroup:C2/c,id:mp-772489} |
| RD_075668596241_000 | computation | Reference Data From Materials Project: {formula:NaMg2V3O10,spaceGroup:P-1,id:mp-647285} |
| RD_075684924294_000 | computation | Reference Data From Materials Project: {formula:RbIO3,spaceGroup:R3m,id:mp-27193} |
| RD_075691097535_000 | computation | Reference Data From Materials Project: {formula:LiAlO2,spaceGroup:P-4m2,id:mp-34993} |
| RD_075701803617_000 | computation | Reference Data From Materials Project: {formula:Ca3N2,spaceGroup:Ia3,id:mp-844} |
| RD_075739617981_000 | computation | Reference Data From Materials Project: {formula:LiHo3Ge2(O4F)2,spaceGroup:C2/c,id:mp-561095} |
| RD_075746257970_000 | computation | Reference Data From Materials Project: {formula:NpAgSeO5,spaceGroup:P-1,id:mp-554763} |
| RD_075835020016_000 | computation | Reference Data From Materials Project: {formula:VAg(PSe3)2,spaceGroup:C2,id:mp-6543} |
| RD_075844812326_000 | computation | Reference Data From Materials Project: {formula:K3V3O8,spaceGroup:P-3m1,id:mp-18761} |
| RD_075851311994_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2Co3O10,spaceGroup:Pm,id:mp-763770} |
| RD_075851663222_000 | computation | Reference Data From Materials Project: {formula:NbNiAs2,spaceGroup:Pmnb,id:mp-504835} |
| RD_075853656225_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_075886143112_000 | computation | Reference Data From Materials Project: {formula:LaSi2Ru3,spaceGroup:P6/mmm,id:mp-569482} |
| RD_075889461493_000 | computation | Reference Data From Materials Project: {formula:Li2FeSiO4,spaceGroup:P2_1nm,id:mp-18968} |
| RD_075894256714_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_075940010410_000 | computation | Reference Data From Materials Project: {formula:CdH2SeO4,spaceGroup:Pnma,id:mp-697264} |
| RD_075955292431_000 | computation | Reference Data From Materials Project: {formula:Pr6Cd4Pd13,spaceGroup:Im-3m,id:mp-569508} |
| RD_075962896559_000 | computation | Reference Data From Materials Project: {formula:EuRbPO4,spaceGroup:Pmnb,id:mp-18169} |
| RD_075968394392_000 | computation | Reference Data From Materials Project: {formula:Y3Al,spaceGroup:Pm-3m,id:mp-30338} |
| RD_075971267128_000 | computation | Reference Data From Materials Project: {formula:FeRe14Cu4(Mo3S20)2,spaceGroup:Cm,id:mp-682554} |
| RD_075977828492_000 | computation | Reference Data From Materials Project: {formula:Hg6MoAs4Cl7,spaceGroup:Pa3,id:mp-568757} |
| RD_075979318066_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2Ni3Sn(PO4)6,spaceGroup:P1,id:mp-781476} |
| RD_075979799306_000 | computation | Reference Data From Materials Project: {formula:ThCdRh2,spaceGroup:Fm-3m,id:mp-861646} |
| RD_075997814819_000 | computation | Reference Data From Materials Project: {formula:BaTi5O11,spaceGroup:P2_1/c,id:mp-27790} |
| RD_076036233816_000 | computation | Reference Data From Materials Project: {formula:CaAs2HF13,spaceGroup:P2_1/c,id:mp-778977} |
| RD_076053905795_000 | computation | Reference Data From Materials Project: {formula:LiMo(PO4)2,spaceGroup:C2/c,id:mp-540436} |
| RD_076057277481_000 | computation | Reference Data From Materials Project: {formula:Li6Mn2P(CO4)4,spaceGroup:Fd3,id:mp-771904} |
| RD_076068439638_000 | computation | Reference Data From Materials Project: {formula:LiNiOF2,spaceGroup:P2_1/c,id:mp-764316} |
| RD_076071507888_000 | computation | Reference Data From Materials Project: {formula:SrCuSF,spaceGroup:P4/nmm,id:mp-12444} |
| RD_076101328843_000 | computation | Reference Data From Materials Project: {formula:LiAuI4,spaceGroup:P2_1/c,id:mp-29520} |
| RD_076117354230_000 | computation | Se in AFLOW crystal prototype A_hR6_148_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_076117761747_000 | computation | Reference Data From Materials Project: {formula:SnS,spaceGroup:F-43m,id:mp-10013} |
| RD_076125982915_000 | computation | Reference Data From Materials Project: {formula:K2OsNCl5,spaceGroup:Ccm2_1,id:mp-569207} |
| RD_076126471376_000 | computation | Reference Data From Materials Project: {formula:DyZn5,spaceGroup:P6/mmm,id:mp-30627} |
| RD_076132487246_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3(PO4)4,spaceGroup:P1,id:mp-763894} |
| RD_076134735346_000 | computation | Reference Data From Materials Project: {formula:Eu(IO3)3,spaceGroup:P2_1/c,id:mp-556079} |
| RD_076143357280_000 | computation | Reference Data From Materials Project: {formula:Sr2SbAu,spaceGroup:Fm-3m,id:mp-867168} |
| RD_076178535158_000 | computation | Reference Data From Materials Project: {formula:ZnTcMo,spaceGroup:F-43m,id:mp-631349} |
| RD_076180133757_000 | computation | Reference Data From Materials Project: {formula:CoSb2,spaceGroup:P2_1/c,id:mp-755} |
| RD_076182867466_000 | computation | Reference Data From Materials Project: {formula:Cs3Sb2I9,spaceGroup:P6_3/mmc,id:mp-23029} |
| RD_076189176827_000 | computation | Reference Data From Materials Project: {formula:NaClO3,spaceGroup:P2_1/c,id:mp-630949} |
| RD_076231519000_000 | computation | Reference Data From Materials Project: {formula:CrInCo2,spaceGroup:Fm-3m,id:mp-16735} |
| RD_076236290800_000 | computation | Reference Data From Materials Project: {formula:Sb4Pb5S11,spaceGroup:P2_1/c,id:mp-638022} |
| RD_076237101279_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_076263490950_000 | computation | Reference Data From Materials Project: {formula:Ce3Pb,spaceGroup:Pm-3m,id:mp-570018} |
| RD_076272637658_000 | computation | Reference Data From Materials Project: {formula:ZrB2O5,spaceGroup:P2_1/c,id:mp-559571} |
| RD_076279093965_000 | computation | Reference Data From Materials Project: {formula:Na2BeF4,spaceGroup:Pcmn,id:mp-3318} |
| RD_076283797113_000 | computation | Reference Data From Materials Project: {formula:ZnC2(SN)2,spaceGroup:P-1,id:mp-680579} |
| RD_076287617585_000 | computation | Reference Data From Materials Project: {formula:MgZr4O9,spaceGroup:C2/m,id:mp-674477} |
| RD_076293658498_000 | computation | Reference Data From Materials Project: {formula:CdCoO3,spaceGroup:C2/c,id:mp-770050} |
| RD_076332077404_000 | computation | Reference Data From Materials Project: {formula:MgS,spaceGroup:F-43m,id:mp-13032} |
| RD_076332917529_000 | computation | Reference Data From Materials Project: {formula:Li2V2FeO6,spaceGroup:P-1,id:mp-762806} |
| RD_076333412675_000 | computation | Reference Data From Materials Project: {formula:Ca3SiH30CSO25,spaceGroup:P6_3,id:mp-721098} |
| RD_076365806587_000 | computation | Reference Data From Materials Project: {formula:Ba2SbAu,spaceGroup:Fm-3m,id:mp-862631} |
| RD_076365815950_000 | computation | SZn in AFLOW crystal prototype AB_hP52_156_9a9b8c_9a9b8c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_076366590452_000 | computation | SZn in AFLOW crystal prototype AB_hP56_156_10a9b9c_10a9b9c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_076378996860_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571616} |
| RD_076380911330_000 | computation | Reference Data From Materials Project: {formula:NaAlH24(SO10)2,spaceGroup:Pa3,id:mp-24046} |
| RD_076389567742_000 | computation | Reference Data From Materials Project: {formula:ZrCrFe,spaceGroup:F-43m,id:mp-631429} |
| RD_076391871756_000 | computation | Reference Data From Materials Project: {formula:TbInCu,spaceGroup:P-62m,id:mp-19782} |
| RD_076400185212_000 | computation | Reference Data From Materials Project: {formula:Rb2U3(IO5)4,spaceGroup:P-1,id:mp-559254} |
| RD_076415531836_000 | computation | Reference Data From Materials Project: {formula:CrNiAs,spaceGroup:P-62m,id:mp-4989} |
| RD_076423215454_000 | computation | Reference Data From Materials Project: {formula:Hg6S4Br3Cl,spaceGroup:C2/m,id:mp-23586} |
| RD_076427527600_000 | computation | CN in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_076448446780_000 | computation | Reference Data From Materials Project: {formula:Ni3S2,spaceGroup:R32,id:mp-362} |
| RD_076451002769_000 | computation | Reference Data From Materials Project: {formula:Co(HO)2,spaceGroup:P-3m1,id:mp-25489} |
| RD_076455627226_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_076456340161_000 | computation | Reference Data From Materials Project: {formula:FeBiO3,spaceGroup:P1,id:mp-561070} |
| RD_076476177174_000 | computation | Reference Data From Materials Project: {formula:K2BaCo(NO2)6,spaceGroup:Fm3,id:mp-24872} |
| RD_076480264520_000 | computation | Reference Data From Materials Project: {formula:YPd3,spaceGroup:Pm-3m,id:mp-559} |
| RD_076492194361_000 | computation | OV in AFLOW crystal prototype A13B6_mC38_12_a6i_3i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_076505484914_000 | computation | Reference Data From Materials Project: {formula:Na2MnO2,spaceGroup:C2/c,id:mp-565246} |
| RD_076507070052_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_076534357365_000 | computation | Reference Data From Materials Project: {formula:TiCuSn,spaceGroup:P6_3mc,id:mp-19983} |
| RD_076535450943_000 | computation | Reference Data From Materials Project: {formula:K3BiO3,spaceGroup:I-43m,id:mp-29524} |
| RD_076547242150_000 | computation | Reference Data From Materials Project: {formula:BaNdCo2O5,spaceGroup:Pmmm,id:mp-24853} |
| RD_076556219859_000 | computation | Reference Data From Materials Project: {formula:Cr2Fe3Cu(PO4)6,spaceGroup:R3,id:mp-776010} |
| RD_076600663322_000 | computation | Reference Data From Materials Project: {formula:CrO2,spaceGroup:R-3m,id:mp-25499} |
| RD_076600949482_000 | computation | Reference Data From Materials Project: {formula:Nd2Mo4O15,spaceGroup:P-1,id:mp-542290} |
| RD_076602125055_000 | computation | Reference Data From Materials Project: {formula:Ta2CuO6,spaceGroup:C2,id:mp-754223} |
| RD_076623287443_000 | computation | Reference Data From Materials Project: {formula:Yb2CuIr,spaceGroup:Fm-3m,id:mp-865845} |
| RD_076641092301_000 | computation | Reference Data From Materials Project: {formula:VSiPt,spaceGroup:F-43m,id:mp-961710} |
| RD_076648791128_000 | computation | Reference Data From Materials Project: {formula:Ta2CrNO5,spaceGroup:Cm,id:mp-778348} |
| RD_076658581840_000 | computation | Reference Data From Materials Project: {formula:Mn3O2F5,spaceGroup:Immm,id:mp-763795} |
| RD_076672537299_000 | computation | Reference Data From Materials Project: {formula:LiCo2OF3,spaceGroup:P-3m1,id:mp-764154} |
| RD_076679598606_000 | computation | Reference Data From Materials Project: {formula:Li8CrO6,spaceGroup:P6_3cm,id:mp-780493} |
| RD_076698642233_000 | computation | Reference Data From Materials Project: {formula:Li10Sn(PSe6)2,spaceGroup:P4_2mc,id:mp-705516} |
| RD_076710253228_000 | computation | Reference Data From Materials Project: {formula:Li6Ti7Cr5O24,spaceGroup:P-1,id:mp-775469} |
| RD_076727393314_000 | computation | Reference Data From Materials Project: {formula:HgPRh,spaceGroup:F-43m,id:mp-631301} |
| RD_076739023292_000 | computation | Reference Data From Materials Project: {formula:Na3(TiS2)10,spaceGroup:Cm,id:mp-675056} |
| RD_076741339886_000 | computation | Reference Data From Materials Project: {formula:Nb2AsC,spaceGroup:P6_3/mmc,id:mp-9989} |
| RD_076743970839_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:P-1,id:mp-540022} |
| RD_076778873898_000 | computation | Reference Data From Materials Project: {formula:Tm2MgIr,spaceGroup:Fm-3m,id:mp-865360} |
| RD_076788421882_000 | computation | AlU in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_076790777936_000 | computation | Reference Data From Materials Project: {formula:DyGeRu,spaceGroup:Pmnb,id:mp-19986} |
| RD_076794901223_000 | computation | Reference Data From Materials Project: {formula:Hg2IO,spaceGroup:C2/c,id:mp-28136} |
| RD_076811876799_000 | computation | Reference Data From Materials Project: {formula:ScAg(PS3)2,spaceGroup:P-31c,id:mp-8616} |
| RD_076823886836_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Pna2_1,id:mp-766070} |
| RD_076831920923_000 | computation | Reference Data From Materials Project: {formula:Tm2MgS4,spaceGroup:I-42d,id:mp-34116} |
| RD_076844724380_000 | computation | Reference Data From Materials Project: {formula:Li5Co9(P2O7)8,spaceGroup:P1,id:mp-705379} |
| RD_076857387299_000 | computation | Reference Data From Materials Project: {formula:LuIr,spaceGroup:Pm-3m,id:mp-1529} |
| RD_076870209428_000 | computation | Reference Data From Materials Project: {formula:LiSnPO4,spaceGroup:I-4,id:mp-753654} |
| RD_076881899433_000 | computation | Reference Data From Materials Project: {formula:ZrAlNi,spaceGroup:P-62m,id:mp-5723} |
| RD_076888523341_000 | computation | Reference Data From Materials Project: {formula:SrLi4NiO4,spaceGroup:Pbca,id:mp-776842} |
| RD_076891073115_000 | computation | Reference Data From Materials Project: {formula:Na3H5(CO2)4,spaceGroup:P-1,id:mp-555083} |
| RD_076897688708_000 | computation | Reference Data From Materials Project: {formula:NiH10(SeO5)2,spaceGroup:C2/c,id:mp-735602} |
| RD_076992796815_000 | computation | Reference Data From Materials Project: {formula:Sn2N2O,spaceGroup:P1,id:mp-762347} |
| RD_077009878133_000 | computation | Reference Data From Materials Project: {formula:LiMg4V3O12,spaceGroup:I-42d,id:mp-565332} |
| RD_077013247435_000 | computation | Reference Data From Materials Project: {formula:Dy(NiP)2,spaceGroup:I4/mmm,id:mp-5227} |
| RD_077017357192_000 | computation | Reference Data From Materials Project: {formula:NaYSn,spaceGroup:F-43m,id:mp-962064} |
| RD_077019499416_000 | computation | Reference Data From Materials Project: {formula:Na6Mn7O10,spaceGroup:Cm,id:mp-775633} |
| RD_077035172309_000 | computation | Reference Data From Materials Project: {formula:ScRu2,spaceGroup:P6_3/mmc,id:mp-567750} |
| RD_077041710012_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P6_3,id:mp-767332} |
| RD_077086657791_000 | computation | Reference Data From Materials Project: {formula:WS2(NCl)3,spaceGroup:P2_1/c,id:mp-555688} |
| RD_077090355045_000 | computation | Reference Data From Materials Project: {formula:CoO,spaceGroup:P6_3mc,id:mp-19128} |
| RD_077095910956_000 | computation | Reference Data From Materials Project: {formula:Tm2WO6,spaceGroup:P2_12_12_1,id:mp-773512} |
| RD_077097423509_000 | computation | Reference Data From Materials Project: {formula:Dy2Sn2O7,spaceGroup:Fd-3m,id:mp-20845} |
| RD_077107058605_000 | computation | Reference Data From Materials Project: {formula:Mg4Cu11O15,spaceGroup:Pmm2,id:mp-776258} |
| RD_077108410843_000 | computation | Reference Data From Materials Project: {formula:CaPdF4,spaceGroup:I4/mcm,id:mp-8161} |
| RD_077108946192_000 | computation | Reference Data From Materials Project: {formula:FeGeRu2,spaceGroup:Fm-3m,id:mp-865191} |
| RD_077115824383_000 | computation | Reference Data From Materials Project: {formula:Nd2H16S3O20,spaceGroup:C2/c,id:mp-24445} |
| RD_077118267284_000 | computation | Reference Data From Materials Project: {formula:ZnAg3,spaceGroup:Pm-3m,id:mp-864794} |
| RD_077119166539_000 | computation | Reference Data From Materials Project: {formula:LiMnB2O5,spaceGroup:P2_1/c,id:mp-771276} |
| RD_077126222784_000 | computation | Reference Data From Materials Project: {formula:Sb2P3(HO3)3,spaceGroup:P-1,id:mp-696655} |
| RD_077127599577_000 | computation | Reference Data From Materials Project: {formula:RbUAgSe3,spaceGroup:Cmcm,id:mp-13351} |
| RD_077138281136_000 | computation | Reference Data From Materials Project: {formula:Eu(ClO4)3,spaceGroup:P6_3/m,id:mp-627640} |
| RD_077139538788_000 | computation | Re in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_077159963064_000 | computation | Reference Data From Materials Project: {formula:Sr6Mg23,spaceGroup:Fm-3m,id:mp-30782} |
| RD_077187101393_000 | computation | Reference Data From Materials Project: {formula:Li2VF5,spaceGroup:Pnma,id:mp-767661} |
| RD_077198079579_000 | computation | FeO in AFLOW crystal prototype A2B3_oC20_63_ac_cf (metal-oxide; Ga2O3, ICSD #162252). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_077210930815_000 | computation | Reference Data From Materials Project: {formula:K2B5H5O11,spaceGroup:Pna2_1,id:mp-707775} |
| RD_077227637765_000 | computation | Reference Data From Materials Project: {formula:SrLi2Sn,spaceGroup:Fm-3m,id:mp-867171} |
| RD_077230980995_000 | computation | Reference Data From Materials Project: {formula:InAgSe2,spaceGroup:I4_1/amd,id:mp-35071} |
| RD_077250997793_000 | computation | Reference Data From Materials Project: {formula:Ca(CoGe)2,spaceGroup:I4/mmm,id:mp-4259} |
| RD_077251057607_000 | computation | Reference Data From Materials Project: {formula:FeIr3,spaceGroup:Pm-3m,id:mp-10596} |
| RD_077254204161_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2Si2O7,spaceGroup:C2cm,id:mp-762576} |
| RD_077255452379_000 | computation | Reference Data From Materials Project: {formula:CoH18C4N7O8,spaceGroup:P2_1/m,id:mp-600278} |
| RD_077259668762_000 | computation | Reference Data From Materials Project: {formula:LiCeSn,spaceGroup:F-43m,id:mp-11830} |
| RD_077263604352_000 | computation | Reference Data From Materials Project: {formula:Y3AlC,spaceGroup:Pm-3m,id:mp-4448} |
| RD_077290818822_000 | computation | Reference Data From Materials Project: {formula:CuBi(PSe3)2,spaceGroup:P-31c,id:mp-569715} |
| RD_077291360646_000 | computation | Reference Data From Materials Project: {formula:ScCo,spaceGroup:Pm-3m,id:mp-2212} |
| RD_077317798268_000 | computation | Reference Data From Materials Project: {formula:LuCrO4,spaceGroup:I4_1/amd,id:mp-19360} |
| RD_077320201870_000 | computation | Reference Data From Materials Project: {formula:Ag15P4S16Cl3,spaceGroup:I-43d,id:mp-560328} |
| RD_077323181453_000 | computation | Reference Data From Materials Project: {formula:Rb2As3,spaceGroup:Fmmm,id:mp-15556} |
| RD_077342677990_000 | computation | Reference Data From Materials Project: {formula:CoPt3,spaceGroup:Pm-3m,id:mp-922} |
| RD_077387237278_000 | computation | Reference Data From Materials Project: {formula:Ta5AuS,spaceGroup:F-43m,id:mp-669370} |
| RD_077387337985_000 | computation | Reference Data From Materials Project: {formula:V3O5F3,spaceGroup:Cc,id:mp-765623} |
| RD_077398931366_000 | computation | Reference Data From Materials Project: {formula:Yb3InC,spaceGroup:Pm-3m,id:mp-19777} |
| RD_077414002563_000 | computation | Reference Data From Materials Project: {formula:Ba5Pt2O9,spaceGroup:P321,id:mp-29787} |
| RD_077434257652_000 | computation | Reference Data From Materials Project: {formula:Na6FeS4,spaceGroup:P6_3mc,id:mp-9266} |
| RD_077440603718_000 | computation | Reference Data From Materials Project: {formula:K3ErSi3(HO5)2,spaceGroup:Pnma,id:mp-758527} |
| RD_077447720062_000 | computation | Reference Data From Materials Project: {formula:WN2,spaceGroup:R-3m,id:mp-8101} |
| RD_077469592191_000 | computation | Reference Data From Materials Project: {formula:SrH4(ClO)2,spaceGroup:C2/c,id:mp-643026} |
| RD_077474921733_000 | computation | Reference Data From Materials Project: {formula:TbPPt,spaceGroup:P-6m2,id:mp-7168} |
| RD_077481609555_000 | computation | Reference Data From Materials Project: {formula:Li4MnV3(P2O7)4,spaceGroup:P1,id:mp-850462} |
| RD_077523619700_000 | computation | Reference Data From Materials Project: {formula:H2O,spaceGroup:P4_12_12,id:mp-696735} |
| RD_077526307148_000 | computation | Reference Data From Materials Project: {formula:BaMgH4,spaceGroup:Ccmm,id:mp-643718} |
| RD_077535286573_000 | computation | Reference Data From Materials Project: {formula:BP,spaceGroup:F-43m,id:mp-1479} |
| RD_077543044665_000 | computation | Reference Data From Materials Project: {formula:MnVSbO6,spaceGroup:Pcnb,id:mp-542478} |
| RD_077554949404_000 | computation | Reference Data From Materials Project: {formula:K2B4H8O11,spaceGroup:P2_12_12_1,id:mp-721901} |
| RD_077576079998_000 | computation | Reference Data From Materials Project: {formula:Eu(NiP)2,spaceGroup:I4/mmm,id:mp-3758} |
| RD_077587923706_000 | computation | Reference Data From Materials Project: {formula:CsCu3O2,spaceGroup:P-3m1,id:mp-553303} |
| RD_077595317133_000 | computation | Reference Data From Materials Project: {formula:Tb3PbC,spaceGroup:Pm-3m,id:mp-20963} |
| RD_077598233834_000 | computation | Reference Data From Materials Project: {formula:Li10Ti11Nb6O42,spaceGroup:P3,id:mp-767498} |
| RD_077601905105_000 | computation | Reference Data From Materials Project: {formula:Na2AlFeF7,spaceGroup:C2/c,id:mp-699582} |
| RD_077625198017_000 | computation | Reference Data From Materials Project: {formula:YbBiPd2,spaceGroup:Fm-3m,id:mp-865736} |
| RD_077634534820_000 | computation | Reference Data From Materials Project: {formula:Sr2La14Zn3Cu5O32,spaceGroup:Pm,id:mp-695252} |
| RD_077647842995_000 | computation | Reference Data From Materials Project: {formula:CaP2H20C4(N2O3)4,spaceGroup:P2_1/c,id:mp-540920} |
| RD_077653187925_000 | computation | Reference Data From Materials Project: {formula:Li24MnCr11O36,spaceGroup:P1,id:mp-770504} |
| RD_077657751178_000 | computation | Reference Data From Materials Project: {formula:Li4MnV3(P2O7)4,spaceGroup:P1,id:mp-776134} |
| RD_077659512651_000 | computation | CuN in AFLOW crystal prototype A3B_cP4_221_c_b (alpha-ReO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_077666529187_000 | computation | Reference Data From Materials Project: {formula:Sb11F43,spaceGroup:P2_1/c,id:mp-28294} |
| RD_077671891151_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:I4_1/a,id:mp-762992} |
| RD_077681379750_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:F-43m,id:mp-10695} |
| RD_077702389768_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Pc,id:mp-758520} |
| RD_077706182403_000 | computation | Reference Data From Materials Project: {formula:NdMg2Cu9,spaceGroup:P6_3/mmc,id:mp-13221} |
| RD_077730513325_000 | computation | Reference Data From Materials Project: {formula:Gd3SiCuSe7,spaceGroup:P6_3,id:mp-641576} |
| RD_077741243191_000 | computation | Zn in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_077743111713_000 | computation | Reference Data From Materials Project: {formula:CaSiPt,spaceGroup:P2_13,id:mp-4478} |
| RD_077753638575_000 | computation | Reference Data From Materials Project: {formula:ThSiO4,spaceGroup:P2_1/c,id:mp-7651} |
| RD_077757224334_000 | computation | Reference Data From Materials Project: {formula:CoPO4,spaceGroup:P2_1/c,id:mp-704189} |
| RD_077757802621_000 | computation | Reference Data From Materials Project: {formula:HoAl3,spaceGroup:R-3m,id:mp-898} |
| RD_077760291688_000 | computation | Reference Data From Materials Project: {formula:TlCdRh2,spaceGroup:Fm-3m,id:mp-866188} |
| RD_077761555999_000 | computation | Reference Data From Materials Project: {formula:Li4V3(OF2)4,spaceGroup:P1,id:mp-764833} |
| RD_077765979170_000 | computation | Reference Data From Materials Project: {formula:Nd2Te5,spaceGroup:Ccmm,id:mp-1119} |
| RD_077786155444_000 | computation | Reference Data From Materials Project: {formula:Gd3NCl6,spaceGroup:P-1,id:mp-651160} |
| RD_077802345510_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-557026} |
| RD_077814133898_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Fd-3m,id:mp-66} |
| RD_077821381187_000 | computation | Reference Data From Materials Project: {formula:PbWO4,spaceGroup:P2_1/c,id:mp-540719} |
| RD_077827213168_000 | computation | OV in AFLOW crystal prototype A2B_tI24_87_2h_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_077853380790_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm2_1b,id:mp-763095} |
| RD_077864037490_000 | computation | PdTi in AFLOW crystal prototype AB2_tI6_139_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_077871489840_000 | computation | Reference Data From Materials Project: {formula:ZrGeO4,spaceGroup:I4_1/a,id:mp-8042} |
| RD_077878083827_000 | computation | Reference Data From Materials Project: {formula:Tb5Ge4,spaceGroup:Pnam,id:mp-1673} |
| RD_077878951076_000 | computation | Reference Data From Materials Project: {formula:NaLi3(H2N)4,spaceGroup:I-4,id:mp-505381} |
| RD_077898974455_000 | computation | Reference Data From Materials Project: {formula:CaSb2H2F14,spaceGroup:P2_1/c,id:mp-780667} |
| RD_077902314223_000 | computation | Reference Data From Materials Project: {formula:Na,spaceGroup:I-43d,id:mp-567772} |
| RD_077911153873_000 | computation | Reference Data From Materials Project: {formula:Sr10Al2ClF25,spaceGroup:Fd-3m,id:mp-555507} |
| RD_077939843514_000 | computation | Reference Data From Materials Project: {formula:CeAlRu,spaceGroup:Pmnb,id:mp-604008} |
| RD_077944224549_000 | computation | Reference Data From Materials Project: {formula:Li2CrP2O7,spaceGroup:C2/m,id:mp-31721} |
| RD_077950604761_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_309977200026_000 and ClusterEnergyAndForces_7atom_Si__TE_309977200026_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_077952348663_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_161080440581_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_161080440581_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_077968346746_000 | computation | Reference Data From Materials Project: {formula:IrN2,spaceGroup:P2_1/c,id:mp-415} |
| RD_077999900775_000 | computation | Reference Data From Materials Project: {formula:BW2,spaceGroup:I4/mcm,id:mp-1113} |
| RD_078000433071_000 | computation | Reference Data From Materials Project: {formula:Al3Au8,spaceGroup:R-3c,id:mp-16480} |
| RD_078005384675_000 | computation | Reference Data From Materials Project: {formula:K3(PdO2)2,spaceGroup:Ccmm,id:mp-560563} |
| RD_078018968210_000 | computation | Reference Data From Materials Project: {formula:ZrBe5,spaceGroup:P6/mmm,id:mp-11283} |
| RD_078021375230_000 | computation | Reference Data From Materials Project: {formula:Mn3O5F,spaceGroup:P1,id:mp-777102} |
| RD_078029064963_000 | computation | Reference Data From Materials Project: {formula:NaGa3Se5,spaceGroup:P2_12_12_1,id:mp-570622} |
| RD_078032844656_000 | computation | Reference Data From Materials Project: {formula:Fe2OF3,spaceGroup:C2,id:mp-780099} |
| RD_078039611586_000 | computation | Reference Data From Materials Project: {formula:Tl2Ni4P4O15,spaceGroup:C2/c,id:mp-582646} |
| RD_078046744247_000 | computation | Reference Data From Materials Project: {formula:Nb3(Bi5Cl9)2,spaceGroup:P3,id:mp-685855} |
| RD_078086860604_000 | computation | Reference Data From Materials Project: {formula:Er2TeO2,spaceGroup:P-3m1,id:mp-754834} |
| RD_078118782537_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-765213} |
| RD_078133444126_000 | computation | Reference Data From Materials Project: {formula:BaYBr5,spaceGroup:P2_1/c,id:mp-778355} |
| RD_078160241005_000 | computation | Reference Data From Materials Project: {formula:Li2Sn5(PO4)4,spaceGroup:P-1,id:mp-757282} |
| RD_078173482541_000 | computation | Reference Data From Materials Project: {formula:Ba5(Ga3H)2,spaceGroup:P3c1,id:mp-643683} |
| RD_078174369801_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P2_1/c,id:mp-560196} |
| RD_078174666343_000 | computation | Reference Data From Materials Project: {formula:Y2Sb2O7,spaceGroup:P3_121,id:mp-777749} |
| RD_078184997458_000 | computation | Reference Data From Materials Project: {formula:PuHgAu2,spaceGroup:Fm-3m,id:mp-862739} |
| RD_078209942906_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P6_5,id:mp-758542} |
| RD_078211538504_000 | computation | Reference Data From Materials Project: {formula:YCdGa,spaceGroup:F-43m,id:mp-961655} |
| RD_078215960525_000 | computation | Reference Data From Materials Project: {formula:LaRhC2,spaceGroup:P4_1,id:mp-3380} |
| RD_078217389569_000 | computation | Reference Data From Materials Project: {formula:Y2GeRh3,spaceGroup:R-3m,id:mp-10214} |
| RD_078238672639_000 | computation | Reference Data From Materials Project: {formula:CuH,spaceGroup:P6_3mc,id:mp-24093} |
| RD_078256741242_000 | computation | Reference Data From Materials Project: {formula:Li2CrPO4F,spaceGroup:Pnma,id:mp-770894} |
| RD_078267318541_000 | computation | Reference Data From Materials Project: {formula:K3P2AuSe8,spaceGroup:Cc,id:mp-866660} |
| RD_078268467056_000 | computation | Reference Data From Materials Project: {formula:MoO2,spaceGroup:P4_2/mnm,id:mp-510536} |
| RD_078268489407_000 | computation | Reference Data From Materials Project: {formula:CeHg3,spaceGroup:P6_3/mmc,id:mp-862668} |
| RD_078311825749_000 | computation | Reference Data From Materials Project: {formula:MnCo2Sb,spaceGroup:Fm-3m,id:mp-5396} |
| RD_078331709410_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_616606185964_000 and ClusterEnergyAndForces_6atom_Si__TE_616606185964_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_078344564554_000 | computation | Reference Data From Materials Project: {formula:Li(CoO2)4,spaceGroup:R-3m,id:mp-780888} |
| RD_078351526171_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_078363652849_000 | computation | Reference Data From Materials Project: {formula:LiGePd2,spaceGroup:Fm-3m,id:mp-29633} |
| RD_078375609942_000 | computation | Reference Data From Materials Project: {formula:ZrP2(HO3)2,spaceGroup:P-3,id:mp-643013} |
| RD_078389591090_000 | computation | Reference Data From Materials Project: {formula:Li4Fe5Co3O16,spaceGroup:Cm,id:mp-773387} |
| RD_078402393614_000 | computation | Reference Data From Materials Project: {formula:Ba2YTaO6,spaceGroup:I4/m,id:mp-12385} |
| RD_078434961024_000 | computation | Reference Data From Materials Project: {formula:NaTiO2,spaceGroup:R-3m,id:mp-7002} |
| RD_078438166489_000 | computation | Reference Data From Materials Project: {formula:Cu3OF5,spaceGroup:P-1,id:mp-755349} |
| RD_078442192511_000 | computation | Reference Data From Materials Project: {formula:Dy2Pd2Pb,spaceGroup:P4/mbm,id:mp-31088} |
| RD_078442444413_000 | computation | Reference Data From Materials Project: {formula:EuSrLiTeO6,spaceGroup:Pc,id:mp-676932} |
| RD_078454022789_000 | computation | Reference Data From Materials Project: {formula:Ba(BiS2)2,spaceGroup:P6_3/m,id:mp-28057} |
| RD_078461150975_000 | computation | Reference Data From Materials Project: {formula:YbSmHg2,spaceGroup:Fm-3m,id:mp-866020} |
| RD_078487594449_000 | computation | Reference Data From Materials Project: {formula:TmSiRu,spaceGroup:Pmnb,id:mp-20308} |
| RD_078541029593_000 | computation | Reference Data From Materials Project: {formula:BaP3Pt2,spaceGroup:P2_1/c,id:mp-28373} |
| RD_078550214053_000 | computation | Reference Data From Materials Project: {formula:CeSiNO2,spaceGroup:P6_3/mcm,id:mp-651175} |
| RD_078570118318_000 | computation | Reference Data From Materials Project: {formula:HfCdRh2,spaceGroup:Fm-3m,id:mp-865174} |
| RD_078607992771_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_714127069205_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_714127069205_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_078608789517_000 | computation | Reference Data From Materials Project: {formula:Hf3(Cu2Ge)2,spaceGroup:P-62m,id:mp-10379} |
| RD_078610771353_000 | computation | Reference Data From Materials Project: {formula:Ba3Pt2O7,spaceGroup:Cc,id:mp-38108} |
| RD_078663483720_000 | computation | Reference Data From Materials Project: {formula:Yb6H20N8O49,spaceGroup:P-1,id:mp-705525} |
| RD_078706095068_000 | computation | Reference Data From Materials Project: {formula:BaNd2PdO5,spaceGroup:P4/mbm,id:mp-8514} |
| RD_078737382017_000 | computation | Reference Data From Materials Project: {formula:Cd(CoO2)2,spaceGroup:Fd-3m,id:mp-771736} |
| RD_078779683549_000 | computation | Reference Data From Materials Project: {formula:CeNi5,spaceGroup:P6/mmm,id:mp-1910} |
| RD_078785420367_000 | computation | Reference Data From Materials Project: {formula:Ba5Ga5Pb,spaceGroup:P-6m2,id:mp-605650} |
| RD_078791986880_000 | computation | Reference Data From Materials Project: {formula:Mg4As6Rh7,spaceGroup:Im-3m,id:mp-22326} |
| RD_078800205060_000 | computation | Reference Data From Materials Project: {formula:Eu(SiRu)2,spaceGroup:I4/mmm,id:mp-581736} |
| RD_078803135961_000 | computation | Reference Data From Materials Project: {formula:MnBi,spaceGroup:P6_3/mmc,id:mp-22878} |
| RD_078815716564_000 | computation | Reference Data From Materials Project: {formula:CsTmP4(H2O3)6,spaceGroup:C2/c,id:mp-541024} |
| RD_078826296312_000 | computation | Reference Data From Materials Project: {formula:SnPbF4,spaceGroup:P4/nmm,id:mp-20815} |
| RD_078846352275_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_078851703230_000 | computation | Reference Data From Materials Project: {formula:Li8ScFe7(SiO3)16,spaceGroup:P1,id:mp-775203} |
| RD_078874241871_000 | computation | Reference Data From Materials Project: {formula:VF4,spaceGroup:Pnma,id:mp-765215} |
| RD_078887129282_000 | computation | Reference Data From Materials Project: {formula:Ce2Mg17,spaceGroup:P6_3/mmc,id:mp-680564} |
| RD_078888132005_000 | computation | Reference Data From Materials Project: {formula:Er2Co7,spaceGroup:R-3m,id:mp-569509} |
| RD_078904743463_000 | computation | Reference Data From Materials Project: {formula:FeBiO3,spaceGroup:R3,id:mp-655631} |
| RD_078919837663_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:P-1,id:mp-31943} |
| RD_078920101941_000 | computation | Reference Data From Materials Project: {formula:Ce2Co5B2,spaceGroup:P6_3/mmc,id:mp-574273} |
| RD_078920533888_000 | computation | Reference Data From Materials Project: {formula:YSO4F,spaceGroup:Pcmn,id:mp-17769} |
| RD_078935694650_000 | computation | Reference Data From Materials Project: {formula:Er(SiNi5)2,spaceGroup:P4/nmm,id:mp-21548} |
| RD_078950085383_000 | computation | Reference Data From Materials Project: {formula:Ba11(Nb3S14)2,spaceGroup:P1,id:mp-676580} |
| RD_078951214934_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_078951324990_000 | computation | Fe in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_078951619696_000 | computation | Reference Data From Materials Project: {formula:TiAlCo2,spaceGroup:Fm-3m,id:mp-5407} |
| RD_078993765738_000 | computation | Reference Data From Materials Project: {formula:Gd2Br3N,spaceGroup:P-1,id:mp-505435} |
| RD_078998770918_000 | computation | Reference Data From Materials Project: {formula:La3NbO7,spaceGroup:Pbnm,id:mp-560349} |
| RD_079002113071_000 | computation | Reference Data From Materials Project: {formula:Li3TiSiO5,spaceGroup:P2_1nb,id:mp-766449} |
| RD_079049793405_000 | computation | Reference Data From Materials Project: {formula:Ti4P3,spaceGroup:I-43d,id:mp-567920} |
| RD_079051496557_000 | computation | Reference Data From Materials Project: {formula:YbHfRh2,spaceGroup:Fm-3m,id:mp-865759} |
| RD_079070651578_000 | computation | Reference Data From Materials Project: {formula:Ca(MgAs)2,spaceGroup:P-3m1,id:mp-9564} |
| RD_079071576885_000 | computation | Reference Data From Materials Project: {formula:BaH5ClO3,spaceGroup:P4/nmm,id:mp-642834} |
| RD_079081234904_000 | computation | Reference Data From Materials Project: {formula:Be5Au,spaceGroup:F-43m,id:mp-1220} |
| RD_079097079368_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_079125327096_000 | computation | Reference Data From Materials Project: {formula:MnHO2,spaceGroup:Pn2_1m,id:mp-626075} |
| RD_079133324849_000 | computation | Reference Data From Materials Project: {formula:K2CO3,spaceGroup:P6_3/mmc,id:mp-10662} |
| RD_079155571332_000 | computation | Reference Data From Materials Project: {formula:Na3NiO2,spaceGroup:P4_2/mnm,id:mp-764659} |
| RD_079170554514_000 | computation | Reference Data From Materials Project: {formula:V3B4,spaceGroup:Immm,id:mp-569270} |
| RD_079187185411_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:P2_1/c,id:mp-762974} |
| RD_079190607103_000 | computation | Reference Data From Materials Project: {formula:Na4B4Sb2SO16,spaceGroup:Fddd,id:mp-769713} |
| RD_079191584093_000 | computation | Reference Data From Materials Project: {formula:ZrV2O7,spaceGroup:Pa3,id:mp-565725} |
| RD_079197453434_000 | computation | Reference Data From Materials Project: {formula:Li5Co7O3F13,spaceGroup:P1,id:mp-849472} |
| RD_079207383322_000 | computation | Reference Data From Materials Project: {formula:LiMn3(BO3)3,spaceGroup:P-1,id:mp-780327} |
| RD_079211628440_000 | computation | Reference Data From Materials Project: {formula:NaNb2PS10,spaceGroup:C2/c,id:mp-557436} |
| RD_079240850709_000 | computation | Reference Data From Materials Project: {formula:LiFeO3,spaceGroup:Pnna,id:mp-771612} |
| RD_079250327531_000 | computation | Reference Data From Materials Project: {formula:Tl2WO4,spaceGroup:P-3m1,id:mp-19341} |
| RD_079263471516_000 | computation | Reference Data From Materials Project: {formula:CsI4,spaceGroup:P2_1/c,id:mp-571011} |
| RD_079272219488_000 | computation | Reference Data From Materials Project: {formula:Al24Tl10Cd7(SiO4)24,spaceGroup:P1,id:mp-697313} |
| RD_079274673248_000 | computation | Reference Data From Materials Project: {formula:Yb2CdPb,spaceGroup:Fm-3m,id:mp-865648} |
| RD_079300807995_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P2/m,id:mp-763036} |
| RD_079310816069_000 | computation | Reference Data From Materials Project: {formula:SnH8(CO)4,spaceGroup:Pcmn,id:mp-561405} |
| RD_079322605641_000 | computation | Reference Data From Materials Project: {formula:Na3Fe2Mo5O16,spaceGroup:P-3m1,id:mp-566333} |
| RD_079337619069_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe(BO3)4,spaceGroup:P1,id:mp-850958} |
| RD_079347957101_000 | computation | CaSi in AFLOW crystal prototype AB2_tI12_141_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': 0} |
| RD_079351430908_000 | computation | Reference Data From Materials Project: {formula:Sr(GaO2)2,spaceGroup:P2_1/c,id:mp-554923} |
| RD_079355868157_000 | computation | Reference Data From Materials Project: {formula:GdVO3,spaceGroup:Pbnm,id:mp-541177} |
| RD_079362944979_000 | computation | Reference Data From Materials Project: {formula:MnGe4H24C8(S5N)2,spaceGroup:I-4,id:mp-698410} |
| RD_079367565790_000 | computation | Intrinsic stacking fault energy (gamma_isf) fcc Pd at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_079373397437_000 | computation | Reference Data From Materials Project: {formula:Nd2Ti2O7,spaceGroup:Fd-3m,id:mp-555785} |
| RD_079375764010_000 | computation | Reference Data From Materials Project: {formula:DyHO2,spaceGroup:Pbnm,id:mp-755659} |
| RD_079398234437_000 | computation | Reference Data From Materials Project: {formula:YSbPt,spaceGroup:F-43m,id:mp-4964} |
| RD_079458812434_000 | computation | AlU in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_079472694426_000 | computation | Reference Data From Materials Project: {formula:BaMnSb2,spaceGroup:I4/mmm,id:mp-29206} |
| RD_079480096785_000 | computation | Reference Data From Materials Project: {formula:CsW3Br3Cl4,spaceGroup:P31c,id:mp-582076} |
| RD_079484145694_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:Pc2_1n,id:mp-763260} |
| RD_079491841138_000 | computation | Reference Data From Materials Project: {formula:Sr3Li2,spaceGroup:P4_2/mnm,id:mp-7507} |
| RD_079493781549_000 | computation | Reference Data From Materials Project: {formula:RbPO3,spaceGroup:P2_1/c,id:mp-616587} |
| RD_079502845694_000 | computation | Reference Data From Materials Project: {formula:SrRh2,spaceGroup:Fd-3m,id:mp-1328} |
| RD_079529803436_000 | computation | Reference Data From Materials Project: {formula:MgSc2Os,spaceGroup:Fm-3m,id:mp-866081} |
| RD_079530093002_000 | computation | Reference Data From Materials Project: {formula:Lu2CoRu,spaceGroup:Fm-3m,id:mp-865325} |
| RD_079533092192_000 | computation | Reference Data From Materials Project: {formula:Ho3TaO7,spaceGroup:Pc,id:mp-676804} |
| RD_079536143983_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:Pc,id:mp-849690} |
| RD_079546226839_000 | computation | Reference Data From Materials Project: {formula:TlFeI3,spaceGroup:Pmnb,id:mp-23415} |
| RD_079555545621_000 | computation | Reference Data From Materials Project: {formula:Li7(Mo3S4)4,spaceGroup:P1,id:mp-677108} |
| RD_079566434014_000 | computation | Reference Data From Materials Project: {formula:TiZnCo2,spaceGroup:Fm-3m,id:mp-865898} |
| RD_079593883782_000 | computation | Reference Data From Materials Project: {formula:Al10ZnO16,spaceGroup:R3m,id:mp-760795} |
| RD_079594302010_000 | computation | Reference Data From Materials Project: {formula:KY3F10,spaceGroup:Fm-3m,id:mp-2943} |
| RD_079626687287_000 | computation | Reference Data From Materials Project: {formula:Nd3InC,spaceGroup:Pm-3m,id:mp-20385} |
| RD_079658583780_000 | computation | Reference Data From Materials Project: {formula:Tb4CdCo,spaceGroup:F-43m,id:mp-570592} |
| RD_079693990968_000 | computation | Reference Data From Materials Project: {formula:CaTaTc,spaceGroup:F-43m,id:mp-631395} |
| RD_079700228431_000 | computation | Reference Data From Materials Project: {formula:RbCd13,spaceGroup:Fm-3c,id:mp-1040} |
| RD_079705131311_000 | computation | Reference Data From Materials Project: {formula:Li2CuF5,spaceGroup:Pmcb,id:mp-762337} |
| RD_079709521722_000 | computation | Reference Data From Materials Project: {formula:Cd,spaceGroup:P6_3/mmc,id:mp-94} |
| RD_079710351796_000 | computation | Reference Data From Materials Project: {formula:LiMnGaF6,spaceGroup:P321,id:mp-558902} |
| RD_079740672438_000 | computation | Reference Data From Materials Project: {formula:NdPt3,spaceGroup:Pm-3m,id:mp-569120} |
| RD_079746030185_000 | computation | Reference Data From Materials Project: {formula:Fe10O19F,spaceGroup:C2mm,id:mp-777526} |
| RD_079746833989_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_079748460684_000 | computation | Reference Data From Materials Project: {formula:SmYMg2,spaceGroup:Fm-3m,id:mp-867861} |
| RD_079758892182_000 | computation | Reference Data From Materials Project: {formula:Tb(AlGe)2,spaceGroup:P-3m1,id:mp-7157} |
| RD_079792712781_000 | computation | Reference Data From Materials Project: {formula:LiFe(MoO4)2,spaceGroup:P-1,id:mp-566781} |
| RD_079799327365_000 | computation | Reference Data From Materials Project: {formula:BaZr(PO4)2,spaceGroup:P-3m1,id:mp-560620} |
| RD_079813496836_000 | computation | Reference Data From Materials Project: {formula:Al,spaceGroup:Fm-3m,id:mp-134} |
| RD_079833491624_000 | computation | Reference Data From Materials Project: {formula:La5C2I9,spaceGroup:Pbca,id:mp-571432} |
| RD_079844525839_000 | computation | Reference Data From Materials Project: {formula:Y3Ni4B4C3,spaceGroup:I4/mmm,id:mp-567692} |
| RD_079851256974_000 | computation | Reference Data From Materials Project: {formula:Ge2S3I2,spaceGroup:P-3,id:mp-27928} |
| RD_079856271258_000 | computation | Reference Data From Materials Project: {formula:Ag25(BiO6)3,spaceGroup:P-3,id:mp-28729} |
| RD_079858938699_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:P3,id:mp-764357} |
| RD_079890988578_000 | computation | Reference Data From Materials Project: {formula:Ca3AlN3,spaceGroup:P2_1/c,id:mp-29596} |
| RD_079895616308_000 | computation | Reference Data From Materials Project: {formula:LaGeAu,spaceGroup:P6_3mc,id:mp-610631} |
| RD_079897210609_000 | computation | Reference Data From Materials Project: {formula:Li3AlF6,spaceGroup:C2/c,id:mp-15254} |
| RD_079917974344_000 | computation | Reference Data From Materials Project: {formula:KAuI4,spaceGroup:P2_1/c,id:mp-29519} |
| RD_079928531967_000 | computation | Reference Data From Materials Project: {formula:YbBiPd2,spaceGroup:Fm-3m,id:mp-865736} |
| RD_079948705674_000 | computation | Reference Data From Materials Project: {formula:KPO3,spaceGroup:Pnma,id:mp-13981} |
| RD_079971100379_000 | computation | Reference Data From Materials Project: {formula:VS4,spaceGroup:C2/c,id:mp-541155} |
| RD_079994601364_000 | computation | Reference Data From Materials Project: {formula:Nd3In,spaceGroup:Pm-3m,id:mp-21483} |
| RD_080001229986_000 | computation | Reference Data From Materials Project: {formula:Ba(CuO)2,spaceGroup:I4_1/amd,id:mp-7374} |
| RD_080041288464_000 | computation | Reference Data From Materials Project: {formula:TlHg(NO2)3,spaceGroup:Pm3,id:mp-21243} |
| RD_080052923805_000 | computation | Reference Data From Materials Project: {formula:Li4FeO3F,spaceGroup:P1,id:mp-780047} |
| RD_080059537569_000 | computation | Reference Data From Materials Project: {formula:HoHg,spaceGroup:Pm-3m,id:mp-1092} |
| RD_080062470522_000 | computation | Reference Data From Materials Project: {formula:Sc(HO)3,spaceGroup:R-3,id:mp-626193} |
| RD_080068796057_000 | computation | Reference Data From Materials Project: {formula:Co2NiO6,spaceGroup:C2/m,id:mp-765906} |
| RD_080069267897_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:P1,id:mp-531459} |
| RD_080070506027_000 | computation | Reference Data From Materials Project: {formula:BaO,spaceGroup:P4/nmm,id:mp-7487} |
| RD_080072592947_000 | computation | Reference Data From Materials Project: {formula:YbRh3C,spaceGroup:Pm-3m,id:mp-10716} |
| RD_080075380466_000 | computation | Reference Data From Materials Project: {formula:MgH10(SeO5)2,spaceGroup:C2/c,id:mp-24578} |
| RD_080091805844_000 | computation | Reference Data From Materials Project: {formula:TiNiO6,spaceGroup:R3,id:mp-33738} |
| RD_080097564100_000 | computation | Reference Data From Materials Project: {formula:Zn3Au,spaceGroup:Pm-3n,id:mp-30424} |
| RD_080109613895_000 | computation | Reference Data From Materials Project: {formula:V6O5F19,spaceGroup:P1,id:mp-764852} |
| RD_080122540193_000 | computation | Reference Data From Materials Project: {formula:Li13Ni15O28,spaceGroup:P-1,id:mp-761369} |
| RD_080138292432_000 | computation | Reference Data From Materials Project: {formula:UAl4Co,spaceGroup:P-62m,id:mp-30914} |
| RD_080144324810_000 | computation | Reference Data From Materials Project: {formula:YPt2,spaceGroup:Fd-3m,id:mp-2674} |
| RD_080151953618_000 | computation | Reference Data From Materials Project: {formula:SrB6(H4O7)2,spaceGroup:P2_1/c,id:mp-721618} |
| RD_080157639432_000 | computation | Reference Data From Materials Project: {formula:YAlGe,spaceGroup:Cmcm,id:mp-29736} |
| RD_080177363763_000 | computation | Reference Data From Materials Project: {formula:Ba4Hf3O10,spaceGroup:Ccme,id:mp-779519} |
| RD_080180767558_000 | computation | AlN 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_080195672146_000 | computation | Reference Data From Materials Project: {formula:K,spaceGroup:P6_3/mmc,id:mp-604318} |
| RD_080197401199_000 | computation | Reference Data From Materials Project: {formula:V2ZnO4,spaceGroup:Fd-3m,id:mp-18879} |
| RD_080223220927_000 | computation | TeZn in AFLOW crystal prototype AB_oC8_63_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_080234194606_000 | computation | Fe 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_080290656881_000 | computation | Reference Data From Materials Project: {formula:LaPt3,spaceGroup:Pm-3m,id:mp-11487} |
| RD_080318571711_000 | computation | Reference Data From Materials Project: {formula:YZn,spaceGroup:Pm-3m,id:mp-2516} |
| RD_080319787808_000 | computation | W 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_080329968716_000 | computation | Reference Data From Materials Project: {formula:Na6S2ClO8F,spaceGroup:Fm-3m,id:mp-23657} |
| RD_080333401416_000 | computation | Reference Data From Materials Project: {formula:LiVOF2,spaceGroup:P1,id:mp-765366} |
| RD_080336424016_000 | computation | Reference Data From Materials Project: {formula:NaLa(PO3)4,spaceGroup:P2_1/c,id:mp-6741} |
| RD_080353609344_000 | computation | K in AFLOW crystal prototype A_hP3_191_ad. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_080369528477_000 | computation | Se in AFLOW crystal prototype A_mP4_4_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_080382520374_000 | computation | Reference Data From Materials Project: {formula:Sn3As4,spaceGroup:P-43m,id:mp-570377} |
| RD_080393112354_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(SiO3)2,spaceGroup:Fdd2,id:mp-850110} |
| RD_080397088898_000 | computation | Reference Data From Materials Project: {formula:Rb2Te3,spaceGroup:Pcmn,id:mp-2095} |
| RD_080399200369_000 | computation | Reference Data From Materials Project: {formula:PrMgNi4,spaceGroup:F-43m,id:mp-13436} |
| RD_080399897574_000 | computation | Reference Data From Materials Project: {formula:AgBi2F12,spaceGroup:P-1,id:mp-28965} |
| RD_080401011816_000 | computation | Reference Data From Materials Project: {formula:VIr3,spaceGroup:P6_3/mmc,id:mp-865496} |
| RD_080440574238_000 | computation | Reference Data From Materials Project: {formula:Ga(Bi3O5)4,spaceGroup:I23,id:mp-28632} |
| RD_080472511707_000 | computation | Reference Data From Materials Project: {formula:RbB3O5,spaceGroup:P2_12_12_1,id:mp-29756} |
| RD_080474860676_000 | computation | Reference Data From Materials Project: {formula:Ba7Cu3H17,spaceGroup:P31c,id:mp-707874} |
| RD_080506587843_000 | computation | Reference Data From Materials Project: {formula:GaCu3,spaceGroup:P6_3/mmc,id:mp-865798} |
| RD_080523971751_000 | computation | Reference Data From Materials Project: {formula:NaSc(GeO3)2,spaceGroup:C2/c,id:mp-8054} |
| RD_080526953099_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P-1,id:mp-850018} |
| RD_080530739231_000 | computation | Reference Data From Materials Project: {formula:Mo15Se19,spaceGroup:P6_3/m,id:mp-570170} |
| RD_080562792412_000 | computation | Reference Data From Materials Project: {formula:Mn2Fe3Co3O16,spaceGroup:Cm,id:mp-772328} |
| RD_080565288624_000 | computation | Reference Data From Materials Project: {formula:Nd4MnSe6O,spaceGroup:P6_3mc,id:mp-19592} |
| RD_080570179531_000 | computation | Reference Data From Materials Project: {formula:Th6Mg23,spaceGroup:Fm-3m,id:mp-570442} |
| RD_080576023296_000 | computation | Reference Data From Materials Project: {formula:NaTiFeO4,spaceGroup:Pmnb,id:mp-648745} |
| RD_080582349186_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Cu3(SbO8)2,spaceGroup:Cm,id:mp-783908} |
| RD_080669916859_000 | computation | Reference Data From Materials Project: {formula:U2Cr3Si,spaceGroup:P6_3/mmc,id:mp-9394} |
| RD_080675746398_000 | computation | Reference Data From Materials Project: {formula:CuH4C3ClO2,spaceGroup:Pbca,id:mp-707169} |
| RD_080676091900_000 | computation | Reference Data From Materials Project: {formula:TiNb3O6,spaceGroup:R-3,id:mp-29699} |
| RD_080685680329_000 | computation | Reference Data From Materials Project: {formula:Lu2RuRh,spaceGroup:Fm-3m,id:mp-865601} |
| RD_080700228618_000 | computation | Reference Data From Materials Project: {formula:Cr3(P2O7)2,spaceGroup:P2_1/c,id:mp-540180} |
| RD_080703247594_000 | computation | Reference Data From Materials Project: {formula:CsMn(PO3)4,spaceGroup:P2_1,id:mp-566977} |
| RD_080709965278_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:I-43d,id:mp-2852} |
| RD_080729610905_000 | computation | Reference Data From Materials Project: {formula:SmPd,spaceGroup:Ccmm,id:mp-31380} |
| RD_080747082132_000 | computation | MoS in AFLOW crystal prototype A3B4_hR14_148_f_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': 2} |
| RD_080749569518_000 | computation | Reference Data From Materials Project: {formula:Bi2Te4Cl7,spaceGroup:P2_12_12_1,id:mp-29991} |
| RD_080765016402_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_080774462502_000 | computation | Reference Data From Materials Project: {formula:Al2NiO4,spaceGroup:Cm,id:mp-705646} |
| RD_080787892956_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_295449890799_000 and ClusterEnergyAndForces_3atom_Si__TE_295449890799_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_080795246965_000 | computation | Te in AFLOW crystal prototype A_oP4_26_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_080815501194_000 | computation | Reference Data From Materials Project: {formula:HoH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-541101} |
| RD_080825776633_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3V3(SnO8)2,spaceGroup:Cm,id:mp-780025} |
| RD_080909303591_000 | computation | Reference Data From Materials Project: {formula:MnTlCl3,spaceGroup:Pm-3m,id:mp-570290} |
| RD_080931269011_000 | computation | Reference Data From Materials Project: {formula:K3NaFeCl6,spaceGroup:R-3m,id:mp-752477} |
| RD_080943956093_000 | computation | Reference Data From Materials Project: {formula:K4In3Ge20,spaceGroup:Pm-3n,id:mp-640312} |
| RD_080944358122_000 | computation | Reference Data From Materials Project: {formula:Li5(NiO2)6,spaceGroup:P1,id:mp-690572} |
| RD_080951512333_000 | computation | Reference Data From Materials Project: {formula:Ca2Fe9O13,spaceGroup:C2/m,id:mp-555029} |
| RD_080960368484_000 | computation | Reference Data From Materials Project: {formula:DyGeAu,spaceGroup:P6_3mc,id:mp-22149} |
| RD_080974095264_000 | computation | Reference Data From Materials Project: {formula:EuI2,spaceGroup:P2_1/c,id:mp-23305} |
| RD_080980050161_000 | computation | Reference Data From Materials Project: {formula:Ba(HO)2,spaceGroup:P2_1/c,id:mp-627029} |
| RD_080989090870_000 | computation | Reference Data From Materials Project: {formula:Li5Cr2Ni3O10,spaceGroup:P-1,id:mp-771619} |
| RD_080997102143_000 | computation | Reference Data From Materials Project: {formula:ErI3,spaceGroup:P6_3/mmc,id:mp-866003} |
| RD_081006488253_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P2_1/c,id:mp-705069} |
| RD_081031692789_000 | computation | Reference Data From Materials Project: {formula:USi2,spaceGroup:P6/mmm,id:mp-980} |
| RD_081044613773_000 | computation | Reference Data From Materials Project: {formula:CI4,spaceGroup:I-42m,id:mp-27962} |
| RD_081050438076_000 | computation | Reference Data From Materials Project: {formula:GaNi3,spaceGroup:Pm-3m,id:mp-815} |
| RD_081066909456_000 | computation | Reference Data From Materials Project: {formula:TiH12(NF2)4,spaceGroup:Pbnb,id:mp-23927} |
| RD_081089804212_000 | computation | Reference Data From Materials Project: {formula:SmTe,spaceGroup:Pm-3m,id:mp-10652} |
| RD_081106806829_000 | computation | Reference Data From Materials Project: {formula:Pu3In,spaceGroup:Pm-3m,id:mp-614895} |
| RD_081126940011_000 | computation | Reference Data From Materials Project: {formula:K2VPCO7,spaceGroup:P2_1/m,id:mp-773260} |
| RD_081147261548_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:Cm,id:mp-551267} |
| RD_081158496468_000 | computation | Reference Data From Materials Project: {formula:GdH2,spaceGroup:Fm-3m,id:mp-24092} |
| RD_081160502571_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2TeWO12,spaceGroup:P1,id:mp-768021} |
| RD_081160929018_000 | computation | Reference Data From Materials Project: {formula:Li2MnSiO4,spaceGroup:Pca2_1,id:mp-850152} |
| RD_081162464995_000 | computation | Reference Data From Materials Project: {formula:K3P3H4O11,spaceGroup:Pbca,id:mp-707908} |
| RD_081181444720_000 | computation | Reference Data From Materials Project: {formula:Ta7InO19,spaceGroup:P-6c2,id:mp-772869} |
| RD_081212823986_000 | computation | Reference Data From Materials Project: {formula:LiFe8(BO3)8,spaceGroup:P1,id:mp-775187} |
| RD_081213350216_000 | computation | Reference Data From Materials Project: {formula:PdO2,spaceGroup:Fm-3m,id:mp-752735} |
| RD_081214815612_000 | computation | Reference Data From Materials Project: {formula:Yb3SnC,spaceGroup:Pm-3m,id:mp-22263} |
| RD_081215010411_000 | computation | Reference Data From Materials Project: {formula:Ti6O,spaceGroup:P-31c,id:mp-554098} |
| RD_081215648599_000 | computation | Reference Data From Materials Project: {formula:NbSnRu,spaceGroup:F-43m,id:mp-631352} |
| RD_081217473409_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_081217517592_000 | computation | Reference Data From Materials Project: {formula:KCr3O8,spaceGroup:C2/m,id:mp-19335} |
| RD_081230303750_000 | computation | Reference Data From Materials Project: {formula:LiIO4,spaceGroup:P2_1/c,id:mp-29473} |
| RD_081230672041_000 | computation | Reference Data From Materials Project: {formula:CsC,spaceGroup:Pmnb,id:mp-505806} |
| RD_081259514666_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P-1,id:mp-683947} |
| RD_081268116186_000 | computation | Reference Data From Materials Project: {formula:ZrPt3,spaceGroup:Pm-3m,id:mp-30858} |
| RD_081280211198_000 | computation | Reference Data From Materials Project: {formula:CdAs2C4SN4(OF6)2,spaceGroup:Pmcn,id:mp-651073} |
| RD_081299869073_000 | computation | Reference Data From Materials Project: {formula:Mg17(As3O16)2,spaceGroup:P2/m,id:mp-757303} |
| RD_081312324847_000 | computation | CsK in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_081313397588_000 | computation | Reference Data From Materials Project: {formula:NdSn2,spaceGroup:Cmmm,id:mp-12701} |
| RD_081333282557_000 | computation | CFe in AFLOW crystal prototype A6B23_cF116_225_e_acfh (Cr23C6). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_081335697605_000 | computation | Reference Data From Materials Project: {formula:Pm2ZnIr,spaceGroup:Fm-3m,id:mp-862744} |
| RD_081368346471_000 | computation | Reference Data From Materials Project: {formula:Li6Ni2P(CO4)4,spaceGroup:Fd3,id:mp-770626} |
| RD_081372781338_000 | computation | Reference Data From Materials Project: {formula:MgTi23O40,spaceGroup:Cm,id:mp-760088} |
| RD_081374493008_000 | computation | Reference Data From Materials Project: {formula:DyThTc2,spaceGroup:Fm-3m,id:mp-866011} |
| RD_081405532914_000 | computation | Reference Data From Materials Project: {formula:Fe4OF7,spaceGroup:Cmcm,id:mp-763046} |
| RD_081409781139_000 | computation | Reference Data From Materials Project: {formula:Rb2NaMnO4,spaceGroup:P2_1/m,id:mp-18873} |
| RD_081434716496_000 | computation | Reference Data From Materials Project: {formula:USiS,spaceGroup:P4/nmm,id:mp-7932} |
| RD_081454964043_000 | computation | Reference Data From Materials Project: {formula:Y(MnGe)6,spaceGroup:P6/mmm,id:mp-22267} |
| RD_081463183231_000 | computation | Reference Data From Materials Project: {formula:Tl2Mo7O22,spaceGroup:C2/c,id:mp-704535} |
| RD_081495844795_000 | computation | Reference Data From Materials Project: {formula:HfScOs2,spaceGroup:Fm-3m,id:mp-865001} |
| RD_081496639120_000 | computation | Reference Data From Materials Project: {formula:Sc3SnC,spaceGroup:Pm-3m,id:mp-16297} |
| RD_081500651040_000 | computation | Reference Data From Materials Project: {formula:H8Pd(NCl3)2,spaceGroup:Fm-3m,id:mp-643397} |
| RD_081500852854_000 | computation | Reference Data From Materials Project: {formula:CrS,spaceGroup:P6_3/mmc,id:mp-523} |
| RD_081528053477_000 | computation | Reference Data From Materials Project: {formula:Na(Bi3O5)4,spaceGroup:I23,id:mp-780705} |
| RD_081543397773_000 | computation | Reference Data From Materials Project: {formula:Li2AgF5,spaceGroup:C2/c,id:mp-760778} |
| RD_081610490767_000 | computation | Reference Data From Materials Project: {formula:TiBeIr2,spaceGroup:Fm-3m,id:mp-866154} |
| RD_081611364444_000 | computation | Reference Data From Materials Project: {formula:Se,spaceGroup:P3_121,id:mp-14} |
| RD_081611810550_000 | computation | Reference Data From Materials Project: {formula:RbHoO2,spaceGroup:R-3m,id:mp-6978} |
| RD_081620863762_000 | computation | Reference Data From Materials Project: {formula:Cd(PO3)2,spaceGroup:C2/c,id:mp-866339} |
| RD_081625597178_000 | computation | Reference Data From Materials Project: {formula:Ce4Ga5Br2,spaceGroup:Cmmm,id:mp-30944} |
| RD_081632661492_000 | computation | Reference Data From Materials Project: {formula:SrCeN2,spaceGroup:C2,id:mp-675832} |
| RD_081649937667_000 | computation | Reference Data From Materials Project: {formula:LiZrRh2,spaceGroup:Fm-3m,id:mp-865868} |
| RD_081662716871_000 | computation | Reference Data From Materials Project: {formula:Dy,spaceGroup:Im-3m,id:mp-10751} |
| RD_081673452955_000 | computation | Reference Data From Materials Project: {formula:NaTi2Ga5O12,spaceGroup:Pmcb,id:mp-554441} |
| RD_081682901298_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:Cm,id:mp-849675} |
| RD_081688597130_000 | computation | Reference Data From Materials Project: {formula:Zn3N2,spaceGroup:Ia3,id:mp-9460} |
| RD_081708078262_000 | computation | Reference Data From Materials Project: {formula:NiP2O7,spaceGroup:P2_1/c,id:mp-32363} |
| RD_081738292075_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Pressure assumed to be standard; |
| RD_081740380039_000 | computation | OSi in AFLOW crystal prototype A2B_tP24_118_fhi_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_081753841775_000 | computation | Reference Data From Materials Project: {formula:K5NaFe2(CO2)12,spaceGroup:P4_132,id:mp-704100} |
| RD_081756137012_000 | computation | Reference Data From Materials Project: {formula:NdVO4,spaceGroup:I4_1/amd,id:mp-18812} |
| RD_081758121665_000 | computation | Reference Data From Materials Project: {formula:Sb2IBr2F11,spaceGroup:Pcab,id:mp-560928} |
| RD_081759701265_000 | computation | Reference Data From Materials Project: {formula:Li5MnHO4,spaceGroup:Pnma,id:mp-763798} |
| RD_081768229440_000 | computation | Reference Data From Materials Project: {formula:Eu3Ba2Mn2(CuO6)2,spaceGroup:I4/mmm,id:mp-565412} |
| RD_081776982811_000 | computation | Reference Data From Materials Project: {formula:La2CuS4,spaceGroup:P2_1/c,id:mp-31273} |
| RD_081790547963_000 | computation | Reference Data From Materials Project: {formula:LiMn2P2H9O13,spaceGroup:Pba2,id:mp-850441} |
| RD_081807496270_000 | computation | Reference Data From Materials Project: {formula:H2,spaceGroup:Fm-3m,id:mp-634659} |
| RD_081818239776_000 | computation | Reference Data From Materials Project: {formula:Li3V2(OF)4,spaceGroup:P1,id:mp-776500} |
| RD_081835211572_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_081849478107_000 | computation | Reference Data From Materials Project: {formula:K3In3(PO4)4,spaceGroup:P2_1/c,id:mp-554506} |
| RD_081879597711_000 | computation | Reference Data From Materials Project: {formula:La(GePd)2,spaceGroup:I4/mmm,id:mp-21033} |
| RD_081893523474_000 | computation | Reference Data From Materials Project: {formula:YCu3Se2ClO8,spaceGroup:Pmnm,id:mp-581370} |
| RD_081895566431_000 | computation | Reference Data From Materials Project: {formula:MgSnRh2,spaceGroup:Fm-3m,id:mp-866073} |
| RD_081911133266_000 | computation | Reference Data From Materials Project: {formula:W,spaceGroup:Im-3m,id:mp-91} |
| RD_081918132632_000 | computation | Reference Data From Materials Project: {formula:Na5LiN2,spaceGroup:C2,id:mp-568700} |
| RD_081926430264_000 | computation | Reference Data From Materials Project: {formula:TiTl2O3,spaceGroup:Pmcn,id:mp-17986} |
| RD_081926942954_000 | computation | Reference Data From Materials Project: {formula:NaSbMoO5,spaceGroup:P2_1/c,id:mp-637336} |
| RD_081933377878_000 | computation | Reference Data From Materials Project: {formula:Al2IrOs,spaceGroup:Fm-3m,id:mp-866284} |
| RD_081934895898_000 | computation | Reference Data From Materials Project: {formula:BaLa2Mn3O9,spaceGroup:P-3c1,id:mp-690460} |
| RD_081946574207_000 | computation | Reference Data From Materials Project: {formula:Er2ZnOs,spaceGroup:Fm-3m,id:mp-861636} |
| RD_081947427613_000 | computation | Reference Data From Materials Project: {formula:Rb2Be3Cd2F12,spaceGroup:P2_13,id:mp-13614} |
| RD_081975834033_000 | computation | Reference Data From Materials Project: {formula:Li2ZrO3,spaceGroup:C2/c,id:mp-4156} |
| RD_081993528689_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:P1,id:mp-763209} |
| RD_081996758158_000 | computation | Reference Data From Materials Project: {formula:ErCuGe,spaceGroup:P6_3mc,id:mp-9390} |
| RD_082014238077_000 | computation | Reference Data From Materials Project: {formula:LiLa3MnO7,spaceGroup:P2_1/c,id:mp-769464} |
| RD_082019833812_000 | computation | Reference Data From Materials Project: {formula:Sn2(SO4)3,spaceGroup:R-3c,id:mp-768883} |
| RD_082019909511_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:Pna2_1,id:mp-763362} |
| RD_082071481790_000 | computation | Reference Data From Materials Project: {formula:RbNiF3,spaceGroup:P6_3/mmc,id:mp-556488} |
| RD_082090639309_000 | computation | Reference Data From Materials Project: {formula:Th(GePt)2,spaceGroup:I4/mmm,id:mp-21889} |
| RD_082103699856_000 | computation | Reference Data From Materials Project: {formula:CeCuSe2,spaceGroup:P2_1/c,id:mp-11791} |
| RD_082105151539_000 | computation | Reference Data From Materials Project: {formula:LaH6S3(NO3)3,spaceGroup:P1,id:mp-695536} |
| RD_082131023327_000 | computation | Reference Data From Materials Project: {formula:Li7V6Ni5O24,spaceGroup:P-1,id:mp-769574} |
| RD_082131713666_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_666081805091_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_666081805091_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_082136002755_000 | computation | Reference Data From Materials Project: {formula:ThS,spaceGroup:Fm-3m,id:mp-503} |
| RD_082156801100_000 | computation | Pt in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_082161059175_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_837283203301_000 and ClusterEnergyAndForces_7atom_Si__TE_837283203301_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_082162023309_000 | computation | Reference Data From Materials Project: {formula:K2U3(IO5)4,spaceGroup:P-1,id:mp-556374} |
| RD_082167461457_000 | computation | Reference Data From Materials Project: {formula:La(PRu)2,spaceGroup:I4/mmm,id:mp-9886} |
| RD_082167999352_000 | computation | Be in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_082204285855_000 | computation | Reference Data From Materials Project: {formula:Na3MgPCO7,spaceGroup:P2_1/m,id:mp-768154} |
| RD_082217827206_000 | computation | Reference Data From Materials Project: {formula:Li2VF6,spaceGroup:C2/m,id:mp-765356} |
| RD_082222011518_000 | computation | MgNd in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_082247717044_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_082261074701_000 | computation | Reference Data From Materials Project: {formula:MgP2H12O11,spaceGroup:P-1,id:mp-722397} |
| RD_082268653212_000 | computation | Reference Data From Materials Project: {formula:Rb2SiF6,spaceGroup:Fm-3m,id:mp-10492} |
| RD_082292199239_000 | computation | Reference Data From Materials Project: {formula:Ca2LaF7,spaceGroup:Cm,id:mp-676459} |
| RD_082303465586_000 | computation | Reference Data From Materials Project: {formula:Ti3Al,spaceGroup:P6_3/mmc,id:mp-1823} |
| RD_082321970691_000 | computation | W 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_082332409280_000 | computation | Reference Data From Materials Project: {formula:Sm(MnSi)2,spaceGroup:I4/mmm,id:mp-13473} |
| RD_082353112396_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:P3_221,id:mp-763048} |
| RD_082354330043_000 | computation | Reference Data From Materials Project: {formula:ScIr3,spaceGroup:Pm-3m,id:mp-12593} |
| RD_082362594926_000 | computation | Reference Data From Materials Project: {formula:Fe7O3F13,spaceGroup:P1,id:mp-774072} |
| RD_082365961708_000 | computation | Reference Data From Materials Project: {formula:Gd3Se4O12F,spaceGroup:P6_3mc,id:mp-559447} |
| RD_082378409138_000 | computation | Reference Data From Materials Project: {formula:Dy3SiCuSe7,spaceGroup:P6_3,id:mp-569557} |
| RD_082401584015_000 | computation | Reference Data From Materials Project: {formula:Cs6InAs3,spaceGroup:P2_1/m,id:mp-22506} |
| RD_082402676625_000 | computation | Reference Data From Materials Project: {formula:Ba6Nd2Ti4O17,spaceGroup:P6_3/mmc,id:mp-16662} |
| RD_082417850850_000 | computation | Reference Data From Materials Project: {formula:Li7FeCo3(PO4)6,spaceGroup:R3,id:mp-780179} |
| RD_082437783681_000 | computation | Reference Data From Materials Project: {formula:Ho2B4O9,spaceGroup:C2/c,id:mp-647283} |
| RD_082481283815_000 | computation | Reference Data From Materials Project: {formula:Cu(PO3)3,spaceGroup:P-1,id:mp-779530} |
| RD_082481729045_000 | computation | Reference Data From Materials Project: {formula:La10Se14O,spaceGroup:I4_1/acd,id:mp-558535} |
| RD_082508558250_000 | computation | Reference Data From Materials Project: {formula:Tm(SiPd)2,spaceGroup:I4/mmm,id:mp-571485} |
| RD_082517503114_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:P31c,id:mp-9410} |
| RD_082520878887_000 | computation | Reference Data From Materials Project: {formula:NdMg2,spaceGroup:Fd-3m,id:mp-2389} |
| RD_082526163696_000 | computation | FeN in AFLOW crystal prototype A8B_tI18_139_deh_a (metal-nitride; Fe16N2, ICSD #41953). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_082590400410_000 | computation | Reference Data From Materials Project: {formula:LaIn2,spaceGroup:Imma,id:mp-22282} |
| RD_082605613434_000 | computation | Reference Data From Materials Project: {formula:Sr(H8O5)2,spaceGroup:P1,id:mp-626293} |
| RD_082611785737_000 | computation | Reference Data From Materials Project: {formula:Tm2Fe17,spaceGroup:P6_3/mmc,id:mp-30640} |
| RD_082625469101_000 | computation | Reference Data From Materials Project: {formula:KZr2Nb,spaceGroup:Fm-3m,id:mp-631345} |
| RD_082626482330_000 | computation | Reference Data From Materials Project: {formula:Ca10P6SO24,spaceGroup:P2_1,id:mp-686464} |
| RD_082631837125_000 | computation | Reference Data From Materials Project: {formula:PrCd2,spaceGroup:P6/mmm,id:mp-2324} |
| RD_082638980048_000 | computation | Reference Data From Materials Project: {formula:B5H12C2NO10,spaceGroup:C2/c,id:mp-723094} |
| RD_082650992359_000 | computation | Reference Data From Materials Project: {formula:Ba(AgSn)2,spaceGroup:I4/mmm,id:mp-7882} |
| RD_082676790342_000 | computation | Reference Data From Materials Project: {formula:Mo3N2Cl11,spaceGroup:Pbc2_1,id:mp-680300} |
| RD_082680894977_000 | computation | Reference Data From Materials Project: {formula:CaH4(ClO)2,spaceGroup:Pbcn,id:mp-696166} |
| RD_082688001254_000 | computation | Reference Data From Materials Project: {formula:Li2CuF5,spaceGroup:Cmcm,id:mp-759235} |
| RD_082711043679_000 | computation | Reference Data From Materials Project: {formula:Mg16Si8HO32,spaceGroup:P1,id:mp-733817} |
| RD_082712284698_000 | computation | Reference Data From Materials Project: {formula:BCl2,spaceGroup:Pbca,id:mp-23316} |
| RD_082750221455_000 | computation | Reference Data From Materials Project: {formula:V6O11,spaceGroup:Cmcm,id:mp-849537} |
| RD_082761053247_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2P2(CO7)2,spaceGroup:P1,id:mp-769982} |
| RD_082761608198_000 | computation | Reference Data From Materials Project: {formula:Tc3Rh,spaceGroup:P6_3/mmc,id:mp-861626} |
| RD_082765027903_000 | computation | Reference Data From Materials Project: {formula:Br2O3,spaceGroup:P2_1/c,id:mp-28933} |
| RD_082765178104_000 | computation | Reference Data From Materials Project: {formula:In2Se3,spaceGroup:P6_1,id:mp-612740} |
| RD_082768390210_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P2_1/c,id:mp-697758} |
| RD_082770880173_000 | computation | Reference Data From Materials Project: {formula:VB2,spaceGroup:P6/mmm,id:mp-1491} |
| RD_082776858066_000 | computation | Reference Data From Materials Project: {formula:Nb2Cd2O7,spaceGroup:Fd-3m,id:mp-647999} |
| RD_082780000266_000 | computation | Reference Data From Materials Project: {formula:CsNd5Se8,spaceGroup:I-4,id:mp-38442} |
| RD_082794335055_000 | computation | Reference Data From Materials Project: {formula:HoAl7Au3,spaceGroup:R-3c,id:mp-16621} |
| RD_082794359761_000 | computation | Reference Data From Materials Project: {formula:NaCa3MgFe(Si2O7)2,spaceGroup:P2cm,id:mp-744149} |
| RD_082865994564_000 | computation | Reference Data From Materials Project: {formula:Ba2WO5,spaceGroup:Pmnb,id:mp-504949} |
| RD_082877503837_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_082889697223_000 | computation | Reference Data From Materials Project: {formula:YSnPd2,spaceGroup:Fm-3m,id:mp-5538} |
| RD_082897160593_000 | computation | Reference Data From Materials Project: {formula:K2NaGaAs2,spaceGroup:Imcb,id:mp-9676} |
| RD_082910568087_000 | computation | Reference Data From Materials Project: {formula:Li11Ta37N48,spaceGroup:P3,id:mp-685440} |
| RD_082916000008_000 | computation | Reference Data From Materials Project: {formula:Ca4MgB4H6(CO9)2,spaceGroup:C2/m,id:mp-697563} |
| RD_082926400210_000 | computation | Reference Data From Materials Project: {formula:Tb2Ba3(PS4)4,spaceGroup:Pbna,id:mp-554264} |
| RD_082945677744_000 | computation | Reference Data From Materials Project: {formula:Ca5Ho3Ti5Mn3O24,spaceGroup:P1,id:mp-743699} |
| RD_082946143999_000 | computation | Reference Data From Materials Project: {formula:KAl2NiP3(H2O7)2,spaceGroup:C2/c,id:mp-744988} |
| RD_082948516190_000 | computation | Reference Data From Materials Project: {formula:Li2V3CoO8,spaceGroup:Cm,id:mp-777304} |
| RD_082949578575_000 | computation | Reference Data From Materials Project: {formula:NbSe2SN2ClF6,spaceGroup:P2_1/c,id:mp-560589} |
| RD_082951911196_000 | computation | Reference Data From Materials Project: {formula:Ge(PbS2)2,spaceGroup:I-42d,id:mp-531296} |
| RD_082988283119_000 | computation | Reference Data From Materials Project: {formula:CrH10S2(NO2)4,spaceGroup:P-1,id:mp-763306} |
| RD_082991115296_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_083009041311_000 | computation | Reference Data From Materials Project: {formula:LiSi3BiO8,spaceGroup:C2/c,id:mp-757082} |
| RD_083012234373_000 | computation | Reference Data From Materials Project: {formula:Sc2ZnGa,spaceGroup:Fm-3m,id:mp-867242} |
| RD_083012407824_000 | computation | Reference Data From Materials Project: {formula:Rb4Au6S5,spaceGroup:P-62c,id:mp-29090} |
| RD_083029376618_000 | computation | Reference Data From Materials Project: {formula:As2Cl3OF5,spaceGroup:P2_1/c,id:mp-557417} |
| RD_083034638263_000 | computation | Reference Data From Materials Project: {formula:CdSb6(S2I)4,spaceGroup:P-1,id:mp-560411} |
| RD_083037121450_000 | computation | Reference Data From Materials Project: {formula:Li12Mn2O9,spaceGroup:P1,id:mp-762410} |
| RD_083046364843_000 | computation | PtV in AFLOW crystal prototype A8B_tI18_139_hi_a (Pt8Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_083047099830_000 | computation | Reference Data From Materials Project: {formula:RbNO3,spaceGroup:R32,id:mp-752446} |
| RD_083048055982_000 | computation | Reference Data From Materials Project: {formula:TbPd3,spaceGroup:Pm-3m,id:mp-2747} |
| RD_083049542113_000 | computation | Reference Data From Materials Project: {formula:SrMgTl2,spaceGroup:Fm-3m,id:mp-867172} |
| RD_083053873707_000 | computation | Reference Data From Materials Project: {formula:UP2O7,spaceGroup:Pb2_1a,id:mp-677370} |
| RD_083058634933_000 | computation | Reference Data From Materials Project: {formula:Mn2NbV3(PO4)6,spaceGroup:R3,id:mp-766141} |
| RD_083060203903_000 | computation | Reference Data From Materials Project: {formula:Li2AlPd,spaceGroup:F-43m,id:mp-30816} |
| RD_083074733200_000 | computation | Reference Data From Materials Project: {formula:ErPt3,spaceGroup:Pm-3m,id:mp-1913} |
| RD_083093377845_000 | computation | Reference Data From Materials Project: {formula:YAlO3,spaceGroup:Pbnm,id:mp-3792} |
| RD_083098176724_000 | computation | BeO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_083107377791_000 | computation | Reference Data From Materials Project: {formula:CuBS2,spaceGroup:I-42d,id:mp-12954} |
| RD_083115364264_000 | computation | Reference Data From Materials Project: {formula:LuS2,spaceGroup:Fd-3m,id:mp-10195} |
| RD_083154890912_000 | computation | Reference Data From Materials Project: {formula:CeTlPd,spaceGroup:P-62m,id:mp-30512} |
| RD_083158047018_000 | computation | Reference Data From Materials Project: {formula:Mn2RhPt,spaceGroup:Fm-3m,id:mp-865032} |
| RD_083177391884_000 | computation | Reference Data From Materials Project: {formula:Li4CrFe3O8,spaceGroup:P-1,id:mp-771065} |
| RD_083177975644_000 | computation | Reference Data From Materials Project: {formula:Ho10Ti6O27,spaceGroup:Cm,id:mp-38819} |
| RD_083181073896_000 | computation | Reference Data From Materials Project: {formula:W18O49,spaceGroup:P2/m,id:mp-567091} |
| RD_083188488492_000 | computation | Reference Data From Materials Project: {formula:Sc11Os4,spaceGroup:Fm-3m,id:mp-12305} |
| RD_083195925368_000 | computation | Reference Data From Materials Project: {formula:Rb2Ga2B2O7,spaceGroup:P2_1/c,id:mp-560010} |
| RD_083200759079_000 | computation | Reference Data From Materials Project: {formula:Li2(LuGe)3,spaceGroup:Cmcm,id:mp-3440} |
| RD_083208296357_000 | computation | Reference Data From Materials Project: {formula:Sr4GeP4,spaceGroup:P-43n,id:mp-14213} |
| RD_083271620149_000 | computation | Reference Data From Materials Project: {formula:Ba19Li44,spaceGroup:I-42d,id:mp-569841} |
| RD_083286840943_000 | computation | Reference Data From Materials Project: {formula:CsNa3TiO4,spaceGroup:P-1,id:mp-18182} |
| RD_083301156229_000 | computation | Reference Data From Materials Project: {formula:K(WCl3)3,spaceGroup:P-31m,id:mp-569185} |
| RD_083314186000_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_243133259118_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_243133259118_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_083316670044_000 | computation | Reference Data From Materials Project: {formula:Li2U3P2O15,spaceGroup:I4_1/amd,id:mp-559539} |
| RD_083333479588_000 | computation | Reference Data From Materials Project: {formula:LaVO4,spaceGroup:I4_1/amd,id:mp-19162} |
| RD_083371154359_000 | computation | Reference Data From Materials Project: {formula:Hg3AsClO4,spaceGroup:P2_13,id:mp-23644} |
| RD_083397246602_000 | computation | Reference Data From Materials Project: {formula:Mg2H2O3,spaceGroup:P-3m1,id:mp-30244} |
| RD_083405561300_000 | computation | Reference Data From Materials Project: {formula:HoInCu,spaceGroup:P-62m,id:mp-3015} |
| RD_083405815751_000 | computation | Reference Data From Materials Project: {formula:CaAsAu,spaceGroup:P6_3/mmc,id:mp-3927} |
| RD_083430142512_000 | computation | AlPt in AFLOW crystal prototype AB2_oP24_51_afj_cf2ij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_083437005955_000 | computation | Reference Data From Materials Project: {formula:Al4P4H11C3NO18,spaceGroup:P-1,id:mp-709031} |
| RD_083462349455_000 | computation | Reference Data From Materials Project: {formula:Na2TiCr(PO4)3,spaceGroup:P2_13,id:mp-31639} |
| RD_083466437924_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P-1,id:mp-769506} |
| RD_083470512063_000 | computation | Reference Data From Materials Project: {formula:K3V14O28,spaceGroup:I4/m,id:mp-774428} |
| RD_083475794218_000 | computation | Reference Data From Materials Project: {formula:Ti3Ni3O,spaceGroup:Fd-3m,id:mp-540853} |
| RD_083488980141_000 | computation | Reference Data From Materials Project: {formula:H7SIO10,spaceGroup:P-1,id:mp-766881} |
| RD_083491794885_000 | computation | Reference Data From Materials Project: {formula:Fe5O3F7,spaceGroup:C2,id:mp-779185} |
| RD_083492501478_000 | computation | Reference Data From Materials Project: {formula:Gd3Pd2,spaceGroup:P4/mbm,id:mp-22077} |
| RD_083539535082_000 | computation | Reference Data From Materials Project: {formula:Ac2AgIr,spaceGroup:Fm-3m,id:mp-861724} |
| RD_083543979225_000 | computation | Reference Data From Materials Project: {formula:K2MgB12(H2O3)10,spaceGroup:P-1,id:mp-541566} |
| RD_083554956228_000 | computation | Reference Data From Materials Project: {formula:K2Mn2(SO4)3,spaceGroup:P2_12_12_1,id:mp-565471} |
| RD_083555813248_000 | computation | Reference Data From Materials Project: {formula:Li2V(CO3)2,spaceGroup:P-1,id:mp-765108} |
| RD_083572385261_000 | computation | Ag in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_083600182291_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_083656350138_000 | computation | Reference Data From Materials Project: {formula:MnAu2,spaceGroup:I4/mmm,id:mp-11252} |
| RD_083681018890_000 | computation | Reference Data From Materials Project: {formula:LiTi4VO8,spaceGroup:P-1,id:mp-768022} |
| RD_083690881918_000 | computation | Reference Data From Materials Project: {formula:Co,spaceGroup:Fm-3m,id:mp-102} |
| RD_083708643332_000 | computation | Reference Data From Materials Project: {formula:BaIn,spaceGroup:Ccmm,id:mp-31509} |
| RD_083712515580_000 | computation | Reference Data From Materials Project: {formula:Rb2PdBr6,spaceGroup:Fm-3m,id:mp-28084} |
| RD_083748894126_000 | computation | Reference Data From Materials Project: {formula:CsAuF4,spaceGroup:Immm,id:mp-572767} |
| RD_083755229143_000 | computation | Reference Data From Materials Project: {formula:LiAlSiH2O5,spaceGroup:P2_1cn,id:mp-604420} |
| RD_083758445675_000 | computation | Reference Data From Materials Project: {formula:BaPPt,spaceGroup:P2_13,id:mp-21236} |
| RD_083768828424_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:R3,id:mp-767814} |
| RD_083773014547_000 | computation | Reference Data From Materials Project: {formula:EuSn2Ir,spaceGroup:Cmcm,id:mp-22742} |
| RD_083786399280_000 | computation | Reference Data From Materials Project: {formula:ErBiPt,spaceGroup:F-43m,id:mp-30454} |
| RD_083790780288_000 | computation | Reference Data From Materials Project: {formula:P2W5O19,spaceGroup:P2_1/c,id:mp-565743} |
| RD_083796030504_000 | computation | Reference Data From Materials Project: {formula:Li2GaSb,spaceGroup:Fm-3m,id:mp-631316} |
| RD_083809743548_000 | computation | Reference Data From Materials Project: {formula:Cs2HgBr4,spaceGroup:Pmnb,id:mp-619546} |
| RD_083819513610_000 | computation | Reference Data From Materials Project: {formula:Zr2InC,spaceGroup:P6_3/mmc,id:mp-20004} |
| RD_083822187262_000 | computation | Reference Data From Materials Project: {formula:Li3CuF6,spaceGroup:C2/c,id:mp-760255} |
| RD_083830254714_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pnma,id:mp-600014} |
| RD_083831289994_000 | computation | BH in AFLOW crystal prototype A5B9_tI28_107_ad_acd. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_083834548656_000 | computation | Reference Data From Materials Project: {formula:CsAgBr2,spaceGroup:P4/nmm,id:mp-571100} |
| RD_083854989773_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2V3O10,spaceGroup:P-1,id:mp-773470} |
| RD_083891517638_000 | computation | Reference Data From Materials Project: {formula:Tl3PS4,spaceGroup:Pnam,id:mp-16848} |
| RD_083915573016_000 | computation | Reference Data From Materials Project: {formula:NaMn7O12,spaceGroup:Im3,id:mp-18999} |
| RD_083916677465_000 | computation | Reference Data From Materials Project: {formula:Co3(OF2)2,spaceGroup:P-1,id:mp-849985} |
| RD_083941312407_000 | computation | Reference Data From Materials Project: {formula:Tm(FeB)2,spaceGroup:I4/mmm,id:mp-12076} |
| RD_083958288113_000 | computation | Reference Data From Materials Project: {formula:AlTeI7,spaceGroup:Pc,id:mp-29407} |
| RD_083958927515_000 | computation | Reference Data From Materials Project: {formula:La5Sn3I,spaceGroup:P6_3/mcm,id:mp-30211} |
| RD_083969063092_000 | computation | Reference Data From Materials Project: {formula:La10Si8O3,spaceGroup:P6/mmm,id:mp-555465} |
| RD_083974112891_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6_422,id:mp-10851} |
| RD_084016804289_000 | computation | Reference Data From Materials Project: {formula:Ti2CrIr,spaceGroup:Fm-3m,id:mp-861656} |
| RD_084047359861_000 | computation | Reference Data From Materials Project: {formula:Li3Ti4O8,spaceGroup:R-3m,id:mp-752879} |
| RD_084069516891_000 | computation | Reference Data From Materials Project: {formula:CsEr6CI12,spaceGroup:R-3,id:mp-23118} |
| RD_084091904179_000 | computation | Reference Data From Materials Project: {formula:Ca3PbN,spaceGroup:Pm-3m,id:mp-21128} |
| RD_084110276774_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3F8,spaceGroup:I4_1/a,id:mp-776758} |
| RD_084111611857_000 | computation | Reference Data From Materials Project: {formula:W3Br7,spaceGroup:Pn3,id:mp-28880} |
| RD_084130219236_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Ni3(PO4)6,spaceGroup:P1,id:mp-771186} |
| RD_084141334804_000 | computation | Reference Data From Materials Project: {formula:V5O12,spaceGroup:C2,id:mp-776915} |
| RD_084167075848_000 | computation | Reference Data From Materials Project: {formula:K4Al3Si3ClO12,spaceGroup:P-43n,id:mp-23149} |
| RD_084170750410_000 | computation | Reference Data From Materials Project: {formula:LiCrP2O7,spaceGroup:Cc,id:mp-540482} |
| RD_084244038181_000 | computation | Reference Data From Materials Project: {formula:La5MnRe3O16,spaceGroup:P-1,id:mp-743906} |
| RD_084267223985_000 | computation | Reference Data From Materials Project: {formula:VS2N3Cl2,spaceGroup:P-1,id:mp-558979} |
| RD_084278338045_000 | computation | Reference Data From Materials Project: {formula:ErHg2,spaceGroup:P6/mmm,id:mp-11369} |
| RD_084292296128_000 | computation | Reference Data From Materials Project: {formula:Al7CoCu2,spaceGroup:P4/mnc,id:mp-17856} |
| RD_084292651176_000 | computation | Reference Data From Materials Project: {formula:Nd3Sn13Rh4,spaceGroup:Pm-3n,id:mp-680552} |
| RD_084295742327_000 | computation | Reference Data From Materials Project: {formula:Zn2SiO4,spaceGroup:R-3,id:mp-3789} |
| RD_084316504305_000 | computation | Reference Data From Materials Project: {formula:Ta2Al,spaceGroup:P4_2/mnm,id:mp-639874} |
| RD_084333004814_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_084335868155_000 | computation | Reference Data From Materials Project: {formula:RhSe2,spaceGroup:Pa3,id:mp-983} |
| RD_084370437322_000 | computation | Reference Data From Materials Project: {formula:K2NaH10IO10,spaceGroup:P-1,id:mp-695963} |
| RD_084372221507_000 | computation | Reference Data From Materials Project: {formula:FeMoClO4,spaceGroup:P4/nmm,id:mp-24968} |
| RD_084374342032_000 | computation | Reference Data From Materials Project: {formula:Ca2N,spaceGroup:R-3m,id:mp-2686} |
| RD_084382678859_000 | computation | Reference Data From Materials Project: {formula:Ho2SeO2,spaceGroup:P-3m1,id:mp-13974} |
| RD_084384254848_000 | computation | Reference Data From Materials Project: {formula:Cu8O,spaceGroup:C2mm,id:mp-704745} |
| RD_084384378813_000 | computation | Reference Data From Materials Project: {formula:TmGeRh,spaceGroup:Pmnb,id:mp-22794} |
| RD_084386402906_000 | computation | Reference Data From Materials Project: {formula:Ca3Sn2S7,spaceGroup:Cccm,id:mp-866873} |
| RD_084415662951_000 | computation | MgSi in AFLOW crystal prototype A5B6_mC22_12_a2i_3i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 0} |
| RD_084417849721_000 | computation | Reference Data From Materials Project: {formula:Pr2IrPd,spaceGroup:Fm-3m,id:mp-861483} |
| RD_084454275091_000 | computation | Reference Data From Materials Project: {formula:Ba3YIr2O9,spaceGroup:P6_3mc,id:mp-540739} |
| RD_084480242039_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P6_5,id:mp-761581} |
| RD_084490806367_000 | computation | Reference Data From Materials Project: {formula:BaPr2O4,spaceGroup:Pmnb,id:mp-17412} |
| RD_084500926062_000 | computation | Reference Data From Materials Project: {formula:FeP4O11,spaceGroup:P2_1/c,id:mp-763263} |
| RD_084509051173_000 | computation | Reference Data From Materials Project: {formula:Li2FeSn(PO4)2,spaceGroup:P2_1/m,id:mp-772694} |
| RD_084524453726_000 | computation | Reference Data From Materials Project: {formula:K4Sn3Se8,spaceGroup:Ccce,id:mp-4971} |
| RD_084536130321_000 | computation | Reference Data From Materials Project: {formula:K3Mo2BrO7,spaceGroup:P6_3/mmc,id:mp-566373} |
| RD_084547579328_000 | computation | Reference Data From Materials Project: {formula:HfSO,spaceGroup:P2_13,id:mp-7787} |
| RD_084564372944_000 | computation | Reference Data From Materials Project: {formula:CeCrS2O,spaceGroup:C2/m,id:mp-561628} |
| RD_084566289265_000 | computation | Reference Data From Materials Project: {formula:Ni(TePd)2,spaceGroup:Imcb,id:mp-12463} |
| RD_084582102918_000 | computation | OSi in AFLOW crystal prototype A2B_oC48_64_cdef_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_084591752870_000 | computation | Reference Data From Materials Project: {formula:KNaSi4CuO10,spaceGroup:P-1,id:mp-543047} |
| RD_084606770960_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P6_3,id:mp-762681} |
| RD_084617926736_000 | computation | Reference Data From Materials Project: {formula:Mn3B7IO13,spaceGroup:F-43c,id:mp-565322} |
| RD_084617933110_000 | computation | Reference Data From Materials Project: {formula:Li3V4NiO12,spaceGroup:P1,id:mp-772005} |
| RD_084626924475_000 | computation | Reference Data From Materials Project: {formula:PdO,spaceGroup:Fm-3m,id:mp-10728} |
| RD_084652558593_000 | computation | Reference Data From Materials Project: {formula:UTeAs,spaceGroup:P4/nmm,id:mp-10105} |
| RD_084663112053_000 | computation | Reference Data From Materials Project: {formula:V3H4NO8,spaceGroup:P2_1/m,id:mp-25617} |
| RD_084701480423_000 | computation | Reference Data From Materials Project: {formula:Pr2Ru2O7,spaceGroup:Fd-3m,id:mp-3430} |
| RD_084703831079_000 | computation | Reference Data From Materials Project: {formula:CoP2H18(NF2)6,spaceGroup:P1,id:mp-743593} |
| RD_084705774410_000 | computation | Reference Data From Materials Project: {formula:EuAg,spaceGroup:Pmcn,id:mp-665747} |
| RD_084712425058_000 | computation | Reference Data From Materials Project: {formula:Ba2TmCu3O7,spaceGroup:Pmmm,id:mp-622108} |
| RD_084722089166_000 | computation | Reference Data From Materials Project: {formula:Bi4Te7Pb,spaceGroup:P-3m1,id:mp-23005} |
| RD_084741311100_000 | computation | Reference Data From Materials Project: {formula:Ti3O,spaceGroup:P6_3/mcm,id:mp-554032} |
| RD_084741848462_000 | computation | Reference Data From Materials Project: {formula:YSnPd2,spaceGroup:Fm-3m,id:mp-5538} |
| RD_084757218668_000 | computation | Reference Data From Materials Project: {formula:Fe2OF3,spaceGroup:Cm2m,id:mp-780128} |
| RD_084762334151_000 | computation | Reference Data From Materials Project: {formula:NaSb(PS3)2,spaceGroup:P2_1/c,id:mp-554384} |
| RD_084768157424_000 | computation | Reference Data From Materials Project: {formula:Na6Sn2O7,spaceGroup:P2_1/c,id:mp-773498} |
| RD_084770015435_000 | computation | Reference Data From Materials Project: {formula:RbClO4,spaceGroup:C2/c,id:mp-676103} |
| RD_084777439198_000 | computation | Reference Data From Materials Project: {formula:CrPd3,spaceGroup:Pm-3m,id:mp-865786} |
| RD_084788137658_000 | computation | Reference Data From Materials Project: {formula:FeCo,spaceGroup:Pm-3m,id:mp-2090} |
| RD_084788431340_000 | computation | Reference Data From Materials Project: {formula:CsMnF4,spaceGroup:P4/nmm,id:mp-616604} |
| RD_084794805809_000 | computation | AlPd in AFLOW crystal prototype A21B8_tI116_88_a5f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_084797238702_000 | computation | Reference Data From Materials Project: {formula:GdH2,spaceGroup:Fm-3m,id:mp-24092} |
| RD_084839838829_000 | computation | Reference Data From Materials Project: {formula:LiP5,spaceGroup:P2_1cn,id:mp-2412} |
| RD_084852436709_000 | computation | Reference Data From Materials Project: {formula:SrV3O7,spaceGroup:Pcmn,id:mp-561613} |
| RD_084876280013_000 | computation | Reference Data From Materials Project: {formula:Al2Te3,spaceGroup:P2_1/c,id:mp-29502} |
| RD_084876832093_000 | computation | Reference Data From Materials Project: {formula:V2Cd6Se5O21,spaceGroup:P2_1/c,id:mp-580503} |
| RD_084892174199_000 | computation | Reference Data From Materials Project: {formula:KHO,spaceGroup:Cmc2_1,id:mp-626785} |
| RD_084914672810_000 | computation | Reference Data From Materials Project: {formula:LiWF6,spaceGroup:P2_1/c,id:mp-763437} |
| RD_084944718794_000 | computation | PdV in AFLOW crystal prototype A3B_tI8_139_ad_b (fcc derivative (Y. Lederer)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_084975699480_000 | computation | Reference Data From Materials Project: {formula:Cu(CO)4,spaceGroup:C2/c,id:mp-556202} |
| RD_084981969585_000 | computation | Reference Data From Materials Project: {formula:LiNb(PO3)4,spaceGroup:P2_1,id:mp-757788} |
| RD_084987415594_000 | computation | Reference Data From Materials Project: {formula:Ba5Li2(WO5)3,spaceGroup:P6_3mc,id:mp-566745} |
| RD_084992810777_000 | computation | Reference Data From Materials Project: {formula:TlAgTe2,spaceGroup:I-4m2,id:mp-10006} |
| RD_085012733360_000 | computation | Reference Data From Materials Project: {formula:CsLaHgSe3,spaceGroup:Cmcm,id:mp-11124} |
| RD_085020355992_000 | computation | Reference Data From Materials Project: {formula:Yb(SmS2)2,spaceGroup:I-42d,id:mp-675677} |
| RD_085037050746_000 | computation | Reference Data From Materials Project: {formula:La2CN3Cl,spaceGroup:Cmmm,id:mp-567756} |
| RD_085037686282_000 | computation | Reference Data From Materials Project: {formula:TlH6(NO4)3,spaceGroup:R-3,id:mp-696189} |
| RD_085040518406_000 | computation | Reference Data From Materials Project: {formula:Sb2O5,spaceGroup:P2_1/c,id:mp-771699} |
| RD_085070889173_000 | computation | Reference Data From Materials Project: {formula:Nb(SeBr)2,spaceGroup:C2/m,id:mp-569623} |
| RD_085084090993_000 | computation | Reference Data From Materials Project: {formula:ErPt2,spaceGroup:Fd-3m,id:mp-480} |
| RD_085108551980_000 | computation | Reference Data From Materials Project: {formula:Si2Mo,spaceGroup:P6_222,id:mp-8938} |
| RD_085122754365_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2(PO4)3,spaceGroup:P1,id:mp-781803} |
| RD_085132447472_000 | computation | Reference Data From Materials Project: {formula:LiVFeP2(HO5)2,spaceGroup:P-1,id:mp-765318} |
| RD_085155051713_000 | computation | Reference Data From Materials Project: {formula:Li2Co4OF8,spaceGroup:P1,id:mp-765659} |
| RD_085191732039_000 | computation | Reference Data From Materials Project: {formula:TbAl2,spaceGroup:Fd-3m,id:mp-756} |
| RD_085204958893_000 | computation | Reference Data From Materials Project: {formula:Pu2BiAu,spaceGroup:Fm-3m,id:mp-861929} |
| RD_085218658178_000 | computation | Reference Data From Materials Project: {formula:Ca(ZnP)2,spaceGroup:P-3m1,id:mp-9569} |
| RD_085233402427_000 | computation | Reference Data From Materials Project: {formula:TlPAuSe3,spaceGroup:C2/m,id:mp-569287} |
| RD_085234980501_000 | computation | Reference Data From Materials Project: {formula:Li2VO3F,spaceGroup:P1,id:mp-765755} |
| RD_085253225603_000 | computation | Reference Data From Materials Project: {formula:B20H26O,spaceGroup:C2/c,id:mp-28092} |
| RD_085269051266_000 | computation | Reference Data From Materials Project: {formula:ScNiSn,spaceGroup:Pmnb,id:mp-5186} |
| RD_085274557011_000 | computation | Reference Data From Materials Project: {formula:K2Ni(CN)4,spaceGroup:P2_1/c,id:mp-7827} |
| RD_085275750306_000 | computation | Reference Data From Materials Project: {formula:ZrNi3,spaceGroup:P6_3/mmc,id:mp-485} |
| RD_085277600470_000 | computation | Reference Data From Materials Project: {formula:Li3V2Fe3O10,spaceGroup:P-1,id:mp-763749} |
| RD_085294449407_000 | computation | Reference Data From Materials Project: {formula:Fe5P4(H3O10)2,spaceGroup:C2/c,id:mp-744239} |
| RD_085295852172_000 | computation | Reference Data From Materials Project: {formula:H7NO6,spaceGroup:P2_12_12_1,id:mp-626093} |
| RD_085297169076_000 | computation | Reference Data From Materials Project: {formula:GaCuS2,spaceGroup:I-42d,id:mp-5238} |
| RD_085315640070_000 | computation | Reference Data From Materials Project: {formula:CrPbO4,spaceGroup:P2_1/c,id:mp-19146} |
| RD_085339603155_000 | computation | Reference Data From Materials Project: {formula:U,spaceGroup:P4_2/mnm,id:mp-93} |
| RD_085417856765_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Nb3Cr3O16,spaceGroup:Cm,id:mp-868139} |
| RD_085422461822_000 | computation | Reference Data From Materials Project: {formula:VCl2O,spaceGroup:C2/c,id:mp-690526} |
| RD_085428669526_000 | computation | Reference Data From Materials Project: {formula:Sr2Si,spaceGroup:P6_3/mmc,id:mp-13051} |
| RD_085443127217_000 | computation | Reference Data From Materials Project: {formula:Li2Cr4P4O15,spaceGroup:C2/c,id:mp-762977} |
| RD_085451422639_000 | computation | Reference Data From Materials Project: {formula:K3CrO4,spaceGroup:I-42m,id:mp-774234} |
| RD_085482421026_000 | computation | Reference Data From Materials Project: {formula:Ce9Sb16Cl3,spaceGroup:P6_3/m,id:mp-567514} |
| RD_085485857755_000 | computation | Reference Data From Materials Project: {formula:AlSiP3,spaceGroup:Pnam,id:mp-5168} |
| RD_085493308834_000 | computation | Reference Data From Materials Project: {formula:MnCo3O8,spaceGroup:R-3m,id:mp-773602} |
| RD_085499535911_000 | computation | Reference Data From Materials Project: {formula:MnAl2Sb2(PO4)6,spaceGroup:P2_1/c,id:mp-694940} |
| RD_085503671180_000 | computation | Reference Data From Materials Project: {formula:NaCuP2O7,spaceGroup:Cc,id:mp-755492} |
| RD_085570249510_000 | computation | Reference Data From Materials Project: {formula:NaSi,spaceGroup:C2/c,id:mp-2402} |
| RD_085587750823_000 | computation | Reference Data From Materials Project: {formula:CaP4O11,spaceGroup:P2_1/c,id:mp-30983} |
| RD_085594459723_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P622,id:mp-554498} |
| RD_085604741352_000 | computation | Reference Data From Materials Project: {formula:BiSbO3,spaceGroup:R-3,id:mp-755382} |
| RD_085609390952_000 | computation | Reference Data From Materials Project: {formula:Fe3SnC,spaceGroup:Pm-3m,id:mp-21850} |
| RD_085621221127_000 | computation | Reference Data From Materials Project: {formula:Zr2FeH5,spaceGroup:P4/ncc,id:mp-643907} |
| RD_085635159652_000 | computation | Reference Data From Materials Project: {formula:TiMn2Ge,spaceGroup:Fm-3m,id:mp-866376} |
| RD_085653228224_000 | computation | Reference Data From Materials Project: {formula:KLaCO4,spaceGroup:Pbaa,id:mp-669435} |
| RD_085653578460_000 | computation | Reference Data From Materials Project: {formula:Li5SbS,spaceGroup:P4/mmm,id:mp-767409} |
| RD_085687554224_000 | computation | Reference Data From Materials Project: {formula:NbSe2,spaceGroup:P-6m2,id:mp-672271} |
| RD_085691876484_000 | computation | Reference Data From Materials Project: {formula:K(WO3)6,spaceGroup:P-31m,id:mp-690117} |
| RD_085696929968_000 | computation | Reference Data From Materials Project: {formula:Li2PdPb,spaceGroup:Fm-3m,id:mp-861651} |
| RD_085702515508_000 | computation | Reference Data From Materials Project: {formula:Mn2CuO4,spaceGroup:Cm,id:mp-34237} |
| RD_085715264910_000 | computation | Reference Data From Materials Project: {formula:In2(Ni7B2)3,spaceGroup:Fm-3m,id:mp-21551} |
| RD_085715894460_000 | computation | Reference Data From Materials Project: {formula:AsBr3,spaceGroup:P2_12_12_1,id:mp-23317} |
| RD_085725056365_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Mg, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-973364) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_085754855040_000 | computation | Reference Data From Materials Project: {formula:AlBiSCl4,spaceGroup:I-4,id:mp-561350} |