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_867944846299_000 | computation | Reference Data From Materials Project: {formula:LuMgCd2,spaceGroup:Fm-3m,id:mp-865223} |
| RD_867951158603_000 | computation | Reference Data From Materials Project: {formula:NbSb2,spaceGroup:C2/m,id:mp-1969} |
| RD_867978961006_000 | computation | Reference Data From Materials Project: {formula:KCuP2Se5,spaceGroup:P2_1/c,id:mp-622199} |
| RD_867988203209_000 | computation | Reference Data From Materials Project: {formula:Ho2Si3Rh,spaceGroup:P6_3/mmc,id:mp-17485} |
| RD_867995791896_000 | computation | Reference Data From Materials Project: {formula:KBiO3,spaceGroup:Pn3,id:mp-29799} |
| RD_868004842072_000 | computation | Reference Data From Materials Project: {formula:Li2TeO3,spaceGroup:C2/m,id:mp-559554} |
| RD_868006009781_000 | computation | Reference Data From Materials Project: {formula:NaNi2O3,spaceGroup:P-3m1,id:mp-764004} |
| RD_868013327448_000 | computation | Reference Data From Materials Project: {formula:Na2Li2CoO4,spaceGroup:P2_1/c,id:mp-763254} |
| RD_868022187271_000 | computation | Reference Data From Materials Project: {formula:HfScOs2,spaceGroup:Fm-3m,id:mp-865001} |
| RD_868042062130_000 | computation | Reference Data From Materials Project: {formula:K5NaP3(HO4)3,spaceGroup:Pna2_1,id:mp-707453} |
| RD_868057648859_000 | computation | Reference Data From Materials Project: {formula:NaPrTe2,spaceGroup:Fd-3m,id:mp-11151} |
| RD_868067032221_000 | computation | Reference Data From Materials Project: {formula:Ti7Br16,spaceGroup:Pmnn,id:mp-540672} |
| RD_868085308395_000 | computation | Reference Data From Materials Project: {formula:Ce3MnAlS7,spaceGroup:P6_3,id:mp-866500} |
| RD_868099038808_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-48} |
| RD_868110267902_000 | computation | Reference Data From Materials Project: {formula:YbCuS2,spaceGroup:P2_12_12_1,id:mp-640381} |
| RD_868112611310_000 | computation | Reference Data From Materials Project: {formula:YbF3,spaceGroup:Pbnm,id:mp-22072} |
| RD_868113443269_000 | computation | Reference Data From Materials Project: {formula:NdFe2,spaceGroup:Fd-3m,id:mp-1207} |
| RD_868117573611_000 | computation | Reference Data From Materials Project: {formula:NaI3O8,spaceGroup:P-4,id:mp-559065} |
| RD_868127313351_000 | computation | Reference Data From Materials Project: {formula:Tm2NiOs,spaceGroup:Fm-3m,id:mp-865368} |
| RD_868145233631_000 | computation | Reference Data From Materials Project: {formula:Li4CrS4,spaceGroup:Pnma,id:mp-766971} |
| RD_868147399452_000 | computation | Reference Data From Materials Project: {formula:CsGaTe2,spaceGroup:C2/c,id:mp-17688} |
| RD_868154933750_000 | computation | Reference Data From Materials Project: {formula:Ba2Bi6O11,spaceGroup:C2/m,id:mp-674537} |
| RD_868176936116_000 | computation | Reference Data From Materials Project: {formula:CsAsOF4,spaceGroup:P2_1/c,id:mp-562403} |
| RD_868194009820_000 | computation | Reference Data From Materials Project: {formula:SmH2,spaceGroup:Fm-3m,id:mp-24658} |
| RD_868205662983_000 | computation | Reference Data From Materials Project: {formula:Rb2CrF6,spaceGroup:Fm-3m,id:mp-560562} |
| RD_868206337765_000 | computation | Se in AFLOW crystal prototype A_hP3_152_a (gammaSe). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_868207127650_000 | computation | Reference Data From Materials Project: {formula:Al(IO3)3,spaceGroup:P6_3,id:mp-555903} |
| RD_868223930773_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:R-3,id:mp-766155} |
| RD_868242080783_000 | computation | AlN in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_868255299571_000 | computation | Reference Data From Materials Project: {formula:RbVBr3,spaceGroup:P-3c1,id:mp-568136} |
| RD_868264287613_000 | computation | Reference Data From Materials Project: {formula:GdAsO4,spaceGroup:Imcm,id:mp-753958} |
| RD_868277609934_000 | computation | Reference Data From Materials Project: {formula:TbGe2Pd,spaceGroup:Immm,id:mp-31436} |
| RD_868295883345_000 | computation | Reference Data From Materials Project: {formula:Sr2LuBiO6,spaceGroup:P2_1/c,id:mp-23100} |
| RD_868304288611_000 | computation | Reference Data From Materials Project: {formula:LiBSbO3,spaceGroup:P-1,id:mp-756853} |
| RD_868342437959_000 | computation | Reference Data From Materials Project: {formula:Y(AgCl2)3,spaceGroup:R-3,id:mp-35906} |
| RD_868349703137_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(PO4)2,spaceGroup:P2_1,id:mp-540287} |
| RD_868359100448_000 | computation | Reference Data From Materials Project: {formula:SrMgSi,spaceGroup:Pmnb,id:mp-15642} |
| RD_868359886818_000 | computation | Reference Data From Materials Project: {formula:Fe5(O4F)2,spaceGroup:Pm,id:mp-780328} |
| RD_868361043711_000 | computation | Reference Data From Materials Project: {formula:CdO,spaceGroup:Fm-3m,id:mp-1132} |
| RD_868365365810_000 | computation | Reference Data From Materials Project: {formula:Mo(HO2)2,spaceGroup:P1,id:mp-625600} |
| RD_868380827312_000 | computation | Reference Data From Materials Project: {formula:BaHoCo4O7,spaceGroup:P6_3mc,id:mp-19620} |
| RD_868385298882_000 | computation | Reference Data From Materials Project: {formula:C2SeN2,spaceGroup:Pcab,id:mp-639826} |
| RD_868427282584_000 | computation | Reference Data From Materials Project: {formula:Cr2CdS4,spaceGroup:Fd-3m,id:mp-4338} |
| RD_868433584654_000 | computation | Intrinsic stacking fault energy (gamma_isf) fcc Pb at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_868441475557_000 | computation | Reference Data From Materials Project: {formula:LiCrPO5,spaceGroup:Pnma,id:mp-850227} |
| RD_868446166698_000 | computation | Reference Data From Materials Project: {formula:Ba3LiOs2O9,spaceGroup:P6_3/mmc,id:mp-542207} |
| RD_868457541102_000 | computation | Reference Data From Materials Project: {formula:VCo3O8,spaceGroup:P6_3mc,id:mp-765821} |
| RD_868470653981_000 | computation | Reference Data From Materials Project: {formula:BH2NCl2,spaceGroup:Pnma,id:mp-720847} |
| RD_868476292135_000 | computation | Reference Data From Materials Project: {formula:Dy3TlC,spaceGroup:Pm-3m,id:mp-22513} |
| RD_868479553114_000 | computation | Reference Data From Materials Project: {formula:Sc2TcPt,spaceGroup:Fm-3m,id:mp-862362} |
| RD_868479764294_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-777724} |
| RD_868482870018_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-557058} |
| RD_868488503202_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:P1,id:mp-766658} |
| RD_868494397120_000 | computation | Reference Data From Materials Project: {formula:Sr2YCu3(PbO4)2,spaceGroup:P-1,id:mp-554200} |
| RD_868496783525_000 | computation | Reference Data From Materials Project: {formula:Ba2Ho2Al3Si5N11O3,spaceGroup:P3m1,id:mp-684935} |
| RD_868514695057_000 | computation | Reference Data From Materials Project: {formula:Li3FeN2,spaceGroup:Imcb,id:mp-28628} |
| RD_868520113005_000 | computation | Reference Data From Materials Project: {formula:CsBa2Br5,spaceGroup:P2_1/c,id:mp-541722} |
| RD_868556900171_000 | computation | Reference Data From Materials Project: {formula:Na2NdPCO7,spaceGroup:P2_1/m,id:mp-767606} |
| RD_868575829018_000 | computation | Reference Data From Materials Project: {formula:LiVCrP2(HO5)2,spaceGroup:P1,id:mp-765072} |
| RD_868579574890_000 | computation | Reference Data From Materials Project: {formula:Li3Si2BiO7,spaceGroup:Pbnm,id:mp-863427} |
| RD_868608736930_000 | computation | Reference Data From Materials Project: {formula:Ba2CuGe2O7,spaceGroup:P-42_1m,id:mp-22067} |
| RD_868617810402_000 | computation | Reference Data From Materials Project: {formula:TiBi2O5,spaceGroup:Ccm2_1,id:mp-752676} |
| RD_868630419332_000 | computation | Reference Data From Materials Project: {formula:Al19CrO30,spaceGroup:P1,id:mp-761414} |
| RD_868631669972_000 | computation | Reference Data From Materials Project: {formula:YbGaGe,spaceGroup:P6_3/mmc,id:mp-12846} |
| RD_868645215512_000 | computation | Reference Data From Materials Project: {formula:Cs3Fe2Cl9,spaceGroup:P-3m1,id:mp-634977} |
| RD_868659636003_000 | computation | Reference Data From Materials Project: {formula:Mn5Cr3O16,spaceGroup:Cm,id:mp-771553} |
| RD_868673976241_000 | computation | Reference Data From Materials Project: {formula:AlP,spaceGroup:P6_3mc,id:mp-8880} |
| RD_868690653477_000 | computation | Reference Data From Materials Project: {formula:ErMg,spaceGroup:Pm-3m,id:mp-2228} |
| RD_868715068701_000 | computation | Reference Data From Materials Project: {formula:MgS,spaceGroup:Fm-3m,id:mp-1315} |
| RD_868725739276_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_868735620746_000 | computation | Reference Data From Materials Project: {formula:Li2Co3SnO8,spaceGroup:R-3m,id:mp-765424} |
| RD_868735759300_000 | computation | Reference Data From Materials Project: {formula:Gd2AsO5,spaceGroup:P4/n,id:mp-767401} |
| RD_868735872080_000 | computation | Reference Data From Materials Project: {formula:Ta2AgF12,spaceGroup:P-1,id:mp-28375} |
| RD_868759634893_000 | computation | Reference Data From Materials Project: {formula:LiCrPO5,spaceGroup:Pna2_1,id:mp-761420} |
| RD_868760058577_000 | computation | Reference Data From Materials Project: {formula:Zr9Ni11,spaceGroup:I4/m,id:mp-30814} |
| RD_868770825396_000 | computation | Reference Data From Materials Project: {formula:LuSBr,spaceGroup:Pmmn,id:mp-27246} |
| RD_868772128622_000 | computation | Reference Data From Materials Project: {formula:Ho9B4O19,spaceGroup:P-1,id:mp-757752} |
| RD_868778958748_000 | computation | Reference Data From Materials Project: {formula:Nd2Ni17,spaceGroup:P6_3/mmc,id:mp-570596} |
| RD_868786184569_000 | computation | AlCu in AFLOW crystal prototype A4B9_cP52_215_ei_3efgi (gamma-brass). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_868789689137_000 | computation | Reference Data From Materials Project: {formula:POs6C18ClO18,spaceGroup:P-1,id:mp-652744} |
| RD_868801010256_000 | computation | Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:C2mm,id:mp-763351} |
| RD_868806587675_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:Pc,id:mp-764450} |
| RD_868813892301_000 | computation | Reference Data From Materials Project: {formula:Mg9V10O24,spaceGroup:C2/m,id:mp-705582} |
| RD_868833630753_000 | computation | Reference Data From Materials Project: {formula:YAgSn,spaceGroup:P6_3mc,id:mp-5729} |
| RD_868867340453_000 | computation | Reference Data From Materials Project: {formula:Li2CrFe3O8,spaceGroup:C222_1,id:mp-775460} |
| RD_868884189951_000 | computation | Reference Data From Materials Project: {formula:BaAu5,spaceGroup:P6/mmm,id:mp-30364} |
| RD_868887469876_000 | computation | Reference Data From Materials Project: {formula:NiH12(BrO7)2,spaceGroup:P-3,id:mp-743133} |
| RD_868927352014_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:Pc,id:mp-764633} |
| RD_868930708006_000 | computation | Reference Data From Materials Project: {formula:Ho2Be2SiO7,spaceGroup:P-42_1m,id:mp-7013} |
| RD_868953433943_000 | computation | Reference Data From Materials Project: {formula:LiMg2Rh,spaceGroup:Fm-3m,id:mp-864601} |
| RD_868959891426_000 | computation | Reference Data From Materials Project: {formula:Eu3(Cu2Sn)4,spaceGroup:P6_3mc,id:mp-11638} |
| RD_868960065679_000 | computation | CSi in AFLOW crystal prototype AB_hP20_156_4a3b3c_4a3b3c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_868972915557_000 | computation | Reference Data From Materials Project: {formula:Mg3Pd,spaceGroup:P6_3cm,id:mp-18712} |
| RD_868986266180_000 | computation | Bi in AFLOW crystal prototype A_mC4_12_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_869010305760_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_869013527080_000 | computation | Reference Data From Materials Project: {formula:CdS,spaceGroup:P6_3mc,id:mp-672} |
| RD_869024621151_000 | computation | Reference Data From Materials Project: {formula:Ba(SbO3)2,spaceGroup:P-31m,id:mp-9127} |
| RD_869027127490_000 | computation | Si in AFLOW crystal prototype A_cP46_223_cik (Si46 Clathrate). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_869049429074_000 | computation | Reference Data From Materials Project: {formula:LaInAu2,spaceGroup:Fm-3m,id:mp-868003} |
| RD_869049431264_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3FeO8,spaceGroup:R-3m,id:mp-773335} |
| RD_869051073075_000 | computation | Reference Data From Materials Project: {formula:YbZr3F15,spaceGroup:P-1,id:mp-531533} |
| RD_869086364682_000 | computation | Reference Data From Materials Project: {formula:Na2Sn2Se5,spaceGroup:Pcab,id:mp-16167} |
| RD_869097317526_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-766662} |
| RD_869099733752_000 | computation | Reference Data From Materials Project: {formula:CS3N,spaceGroup:C2/c,id:mp-29700} |
| RD_869099897871_000 | computation | Reference Data From Materials Project: {formula:AlFeO3,spaceGroup:Pna2_1,id:mp-25693} |
| RD_869106207029_000 | computation | Reference Data From Materials Project: {formula:FeNi3,spaceGroup:Pm-3m,id:mp-1418} |
| RD_869112440033_000 | computation | Reference Data From Materials Project: {formula:ZnAg,spaceGroup:Pm-3m,id:mp-1912} |
| RD_869132137404_000 | computation | Reference Data From Materials Project: {formula:NaTlO2,spaceGroup:I4_1/amd,id:mp-36234} |
| RD_869136016155_000 | computation | Reference Data From Materials Project: {formula:Zn(AsO2)2,spaceGroup:P2_1/c,id:mp-29509} |
| RD_869142608631_000 | computation | Reference Data From Materials Project: {formula:DyGe2Pt,spaceGroup:Immm,id:mp-616492} |
| RD_869154385745_000 | computation | Reference Data From Materials Project: {formula:LuTe,spaceGroup:Fm-3m,id:mp-1254} |
| RD_869154863956_000 | computation | CSi in AFLOW crystal prototype AB_hR16_160_8a_8a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_869195605257_000 | computation | Reference Data From Materials Project: {formula:Li6Mn2B4SO16,spaceGroup:Fd3,id:mp-850370} |
| RD_869213891727_000 | computation | Reference Data From Materials Project: {formula:ZrIN,spaceGroup:Pmmn,id:mp-23052} |
| RD_869246503686_000 | computation | Reference Data From Materials Project: {formula:Gd2CuO4,spaceGroup:P2_1/c,id:mp-676060} |
| RD_869268609094_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_869277012012_000 | computation | Reference Data From Materials Project: {formula:BaCo2(PO4)2,spaceGroup:P-1,id:mp-616019} |
| RD_869290137130_000 | computation | Reference Data From Materials Project: {formula:YAgHg2,spaceGroup:Fm-3m,id:mp-865502} |
| RD_869290234065_000 | computation | Reference Data From Materials Project: {formula:CeZn3Cu2,spaceGroup:P6/mmm,id:mp-7247} |
| RD_869299764338_000 | computation | Reference Data From Materials Project: {formula:Sr3NiIrO6,spaceGroup:R-3c,id:mp-18982} |
| RD_869302414922_000 | computation | Reference Data From Materials Project: {formula:Li3VFe3O8,spaceGroup:R-3m,id:mp-773273} |
| RD_869306622476_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_969957918845_000 and ClusterEnergyAndForces_3atom_Si__TE_969957918845_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_869312276427_000 | computation | Reference Data From Materials Project: {formula:YSbPt,spaceGroup:F-43m,id:mp-4964} |
| RD_869314397465_000 | computation | Reference Data From Materials Project: {formula:Cr3(PO4)4,spaceGroup:P2_1,id:mp-31744} |
| RD_869335214723_000 | computation | Reference Data From Materials Project: {formula:RbI,spaceGroup:Pm-3m,id:mp-23302} |
| RD_869343334531_000 | computation | Reference Data From Materials Project: {formula:MoP2,spaceGroup:Ccm2_1,id:mp-1887} |
| RD_869346050290_000 | computation | Reference Data From Materials Project: {formula:Rb2Co2O3,spaceGroup:Pmcn,id:mp-547168} |
| RD_869350465279_000 | computation | Reference Data From Materials Project: {formula:B2H5,spaceGroup:P2_1/c,id:mp-27990} |
| RD_869355023985_000 | computation | Reference Data From Materials Project: {formula:TmP5,spaceGroup:P2_1/m,id:mp-9852} |
| RD_869396551248_000 | computation | Reference Data From Materials Project: {formula:Sc2TcAg,spaceGroup:Fm-3m,id:mp-862379} |
| RD_869403477979_000 | computation | Reference Data From Materials Project: {formula:Na2Sb4O11,spaceGroup:R-3c,id:mp-780683} |
| RD_869413698520_000 | computation | Reference Data From Materials Project: {formula:K3AsSe3,spaceGroup:P2_13,id:mp-18594} |
| RD_869435895611_000 | computation | Reference Data From Materials Project: {formula:PrP2(HO)7,spaceGroup:P2_12_12_1,id:mp-734771} |
| RD_869457515572_000 | computation | Reference Data From Materials Project: {formula:LuSnPd2,spaceGroup:Fm-3m,id:mp-5181} |
| RD_869467970991_000 | computation | Reference Data From Materials Project: {formula:SrAl2B2O7,spaceGroup:R32,id:mp-15939} |
| RD_869470106254_000 | computation | Reference Data From Materials Project: {formula:La,spaceGroup:P6_3/mmc,id:mp-26} |
| RD_869491661011_000 | computation | CdTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_869497385597_000 | computation | Reference Data From Materials Project: {formula:In(PO3)3,spaceGroup:Cc,id:mp-558582} |
| RD_869504408758_000 | computation | Reference Data From Materials Project: {formula:CeCu2,spaceGroup:Imcm,id:mp-2801} |
| RD_869520167400_000 | computation | Reference Data From Materials Project: {formula:Li2P8W3O29,spaceGroup:Cc,id:mp-777867} |
| RD_869587823944_000 | computation | Reference Data From Materials Project: {formula:V3O5F,spaceGroup:C2/m,id:mp-763912} |
| RD_869592074224_000 | computation | Reference Data From Materials Project: {formula:HfMn2,spaceGroup:P6_3/mmc,id:mp-11449} |
| RD_869609078726_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_869619159352_000 | computation | Reference Data From Materials Project: {formula:KZrCuSe3,spaceGroup:Cmcm,id:mp-9318} |
| RD_869627050155_000 | computation | Reference Data From Materials Project: {formula:Y2HgO4,spaceGroup:Fd-3m,id:mp-755634} |
| RD_869633500325_000 | computation | Reference Data From Materials Project: {formula:KH3(CO2)2,spaceGroup:Pcab,id:mp-23682} |
| RD_869666519112_000 | computation | Reference Data From Materials Project: {formula:VNi5(PO4)6,spaceGroup:R3,id:mp-771180} |
| RD_869675045990_000 | computation | Reference Data From Materials Project: {formula:DyClO,spaceGroup:P4/nmm,id:mp-755323} |
| RD_869690637088_000 | computation | Reference Data From Materials Project: {formula:UH3,spaceGroup:Pm-3n,id:mp-24659} |
| RD_869699833436_000 | computation | Reference Data From Materials Project: {formula:InPt3,spaceGroup:Pm-3m,id:mp-20516} |
| RD_869703661965_000 | computation | Reference Data From Materials Project: {formula:Nb3Tl3O10,spaceGroup:I4_1/amd,id:mp-759378} |
| RD_869712225565_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_519727800748_000 and ClusterEnergyAndForces_4atom_Si__TE_519727800748_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_869725050882_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:Cmmm,id:mp-775621} |
| RD_869731021955_000 | computation | Reference Data From Materials Project: {formula:Sr4GaN3O,spaceGroup:Pcab,id:mp-555721} |
| RD_869738247958_000 | computation | Reference Data From Materials Project: {formula:GaSe,spaceGroup:R3m,id:mp-11342} |
| RD_869748306480_000 | computation | Reference Data From Materials Project: {formula:LiTi(PO3)4,spaceGroup:C2/c,id:mp-758447} |
| RD_869755258256_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_545980037909_000 and ClusterEnergyAndForces_6atom_Si__TE_545980037909_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_869772645794_000 | computation | Reference Data From Materials Project: {formula:Cu3WO6,spaceGroup:Pa3,id:mp-565259} |
| RD_869781408161_000 | computation | Reference Data From Materials Project: {formula:Nb5Ge4,spaceGroup:Pnam,id:mp-21681} |
| RD_869801899137_000 | computation | Reference Data From Materials Project: {formula:Rb2H4Pt,spaceGroup:P4_2/mnm,id:mp-642735} |
| RD_869822362886_000 | computation | Reference Data From Materials Project: {formula:Ba4Li4Ti19O44,spaceGroup:P1,id:mp-762032} |
| RD_869841076770_000 | computation | Reference Data From Materials Project: {formula:Zr2Fe3Si,spaceGroup:P6_3/mmc,id:mp-16336} |
| RD_869847394818_000 | computation | Reference Data From Materials Project: {formula:Na2MgPO4F,spaceGroup:Pcnb,id:mp-11165} |
| RD_869875709661_000 | computation | Reference Data From Materials Project: {formula:Sr7W4O19,spaceGroup:C2/m,id:mp-770159} |
| RD_869886108217_000 | computation | Reference Data From Materials Project: {formula:ZnNi3C,spaceGroup:Pm-3m,id:mp-16290} |
| RD_869939143637_000 | computation | Reference Data From Materials Project: {formula:BaNa2O2,spaceGroup:Cmc2_1,id:mp-755391} |
| RD_869958450589_000 | computation | Reference Data From Materials Project: {formula:UTe3,spaceGroup:P2_1/m,id:mp-568948} |
| RD_869965483982_000 | computation | Reference Data From Materials Project: {formula:Na2Ti2Se9,spaceGroup:P2_1,id:mp-680191} |
| RD_869965614288_000 | computation | CuZr 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_869974772679_000 | computation | Reference Data From Materials Project: {formula:V3OF7,spaceGroup:Cmcm,id:mp-764290} |
| RD_869994319243_000 | computation | Reference Data From Materials Project: {formula:Nb2O5,spaceGroup:C2,id:mp-10426} |
| RD_869995203428_000 | computation | Reference Data From Materials Project: {formula:CuAu,spaceGroup:P4/mmm,id:mp-522} |
| RD_870010712757_000 | computation | Reference Data From Materials Project: {formula:SrNb8O14,spaceGroup:Pmcb,id:mp-3790} |
| RD_870024730795_000 | computation | Reference Data From Materials Project: {formula:Sb,spaceGroup:I4/mcm,id:mp-567144} |
| RD_870029192721_000 | computation | Reference Data From Materials Project: {formula:LiSiSbCO7,spaceGroup:P2_1,id:mp-771979} |
| RD_870034838288_000 | computation | Reference Data From Materials Project: {formula:Nb3Si,spaceGroup:Pm-3m,id:mp-1004} |
| RD_870044412140_000 | computation | Reference Data From Materials Project: {formula:LiLa3Ti4O12,spaceGroup:Cm,id:mp-752433} |
| RD_870045314970_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2(MoO4)3,spaceGroup:Pnab,id:mp-31773} |
| RD_870046817584_000 | computation | Reference Data From Materials Project: {formula:Mn(PO3)3,spaceGroup:Pbnb,id:mp-566876} |
| RD_870055682992_000 | computation | Reference Data From Materials Project: {formula:MgCrO4,spaceGroup:Ccmm,id:mp-19120} |
| RD_870081243632_000 | computation | Reference Data From Materials Project: {formula:Fe3CoNi2(PO4)6,spaceGroup:R3,id:mp-770497} |
| RD_870101836770_000 | computation | Reference Data From Materials Project: {formula:SnRuOs2,spaceGroup:F-43m,id:mp-631946} |
| RD_870104828338_000 | computation | Reference Data From Materials Project: {formula:Nd3Al3Si3(NO6)2,spaceGroup:C2,id:mp-695170} |
| RD_870116052292_000 | computation | Reference Data From Materials Project: {formula:P4N6O,spaceGroup:Pc,id:mp-531317} |
| RD_870137979028_000 | computation | Reference Data From Materials Project: {formula:UCoGe,spaceGroup:Pmnb,id:mp-20671} |
| RD_870179376969_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_144950970143_000 and ClusterEnergyAndForces_4atom_Si__TE_144950970143_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_870187742094_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:Pbnm,id:mp-765457} |
| RD_870204858082_000 | computation | Reference Data From Materials Project: {formula:Mn3GeC,spaceGroup:Pm-3m,id:mp-20180} |
| RD_870212609320_000 | computation | Reference Data From Materials Project: {formula:Ba2NbO,spaceGroup:Fm-3m,id:mp-34023} |
| RD_870229322469_000 | computation | Reference Data From Materials Project: {formula:Na4TlAu,spaceGroup:Fmmm,id:mp-31470} |
| RD_870233145629_000 | computation | Reference Data From Materials Project: {formula:KAlH4,spaceGroup:Pmcn,id:mp-31097} |
| RD_870252886094_000 | computation | Reference Data From Materials Project: {formula:CdCu2,spaceGroup:P6_3/mmc,id:mp-568315} |
| RD_870253716990_000 | computation | Reference Data From Materials Project: {formula:Sm3SiCuSe7,spaceGroup:P6_3,id:mp-570045} |
| RD_870255369821_000 | computation | Reference Data From Materials Project: {formula:Pm2IrRh,spaceGroup:Fm-3m,id:mp-863722} |
| RD_870271304392_000 | computation | Reference Data From Materials Project: {formula:Ca5P8,spaceGroup:C2/m,id:mp-28879} |
| RD_870296821324_000 | computation | Reference Data From Materials Project: {formula:Ba2(CuO2)3,spaceGroup:Fmmm,id:mp-25225} |
| RD_870301447926_000 | computation | Reference Data From Materials Project: {formula:Rb3As7,spaceGroup:P2_1/c,id:mp-570539} |
| RD_870309690667_000 | computation | Reference Data From Materials Project: {formula:NdRh3,spaceGroup:P6_3/mmc,id:mp-864699} |
| RD_870326249691_000 | computation | Reference Data From Materials Project: {formula:TbPPt,spaceGroup:P-6m2,id:mp-7168} |
| RD_870326681914_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_870331389771_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(PO4)3,spaceGroup:P2_1/c,id:mp-585308} |
| RD_870341890080_000 | computation | Reference Data From Materials Project: {formula:Li2(TaS2)3,spaceGroup:P6_322,id:mp-755664} |
| RD_870379459564_000 | computation | Reference Data From Materials Project: {formula:MnSbPt,spaceGroup:F-43m,id:mp-567480} |
| RD_870382823080_000 | computation | Reference Data From Materials Project: {formula:Ti(PO3)4,spaceGroup:Pbcn,id:mp-26114} |
| RD_870383624419_000 | computation | Reference Data From Materials Project: {formula:YbGaRh2,spaceGroup:Fm-3m,id:mp-865757} |
| RD_870458556503_000 | computation | Reference Data From Materials Project: {formula:Ca5CuPb3,spaceGroup:P6_3/mcm,id:mp-680754} |
| RD_870464696109_000 | computation | Reference Data From Materials Project: {formula:BiI3,spaceGroup:P-31m,id:mp-569157} |
| RD_870466858713_000 | computation | Reference Data From Materials Project: {formula:RbNdS2,spaceGroup:R-3m,id:mp-9363} |
| RD_870479816261_000 | computation | Reference Data From Materials Project: {formula:Tl2Pt,spaceGroup:I4/mcm,id:mp-571160} |
| RD_870503031536_000 | computation | Reference Data From Materials Project: {formula:NbV5(PO4)6,spaceGroup:R3,id:mp-773161} |
| RD_870507486999_000 | computation | Reference Data From Materials Project: {formula:Zn5B3Ir7,spaceGroup:Pmmb,id:mp-607369} |
| RD_870508679639_000 | computation | Reference Data From Materials Project: {formula:Li2Ti(FeO3)2,spaceGroup:C2/m,id:mp-762684} |
| RD_870524789587_000 | computation | Reference Data From Materials Project: {formula:La4Re6O19,spaceGroup:I23,id:mp-4802} |
| RD_870553072941_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2(PO4)3,spaceGroup:C2,id:mp-774463} |
| RD_870561423160_000 | computation | Reference Data From Materials Project: {formula:Y3Al2,spaceGroup:P4_2/mnm,id:mp-16723} |
| RD_870590269065_000 | computation | Reference Data From Materials Project: {formula:LiZnPO4,spaceGroup:Cc,id:mp-555743} |
| RD_870592271729_000 | computation | Reference Data From Materials Project: {formula:Li2VF5,spaceGroup:Pn2_1a,id:mp-767605} |
| RD_870601441036_000 | computation | Reference Data From Materials Project: {formula:HoGaO3,spaceGroup:P6_3cm,id:mp-769045} |
| RD_870602027917_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_765013601520_000 and ClusterEnergyAndForces_3atom_Si__TE_765013601520_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_870611621023_000 | computation | Reference Data From Materials Project: {formula:AcCd3,spaceGroup:P6_3/mmc,id:mp-867890} |
| RD_870612468399_000 | computation | Reference Data From Materials Project: {formula:HoH2,spaceGroup:Fm-3m,id:mp-24152} |
| RD_870623243999_000 | computation | Reference Data From Materials Project: {formula:K2MgSi5O12,spaceGroup:P2_1/c,id:mp-667292} |
| RD_870631313369_000 | computation | Reference Data From Materials Project: {formula:MgSiO3,spaceGroup:P2_1/c,id:mp-3470} |
| RD_870637034872_000 | computation | Reference Data From Materials Project: {formula:Li11V8(PO4)12,spaceGroup:P1,id:mp-849384} |
| RD_870672802627_000 | computation | Reference Data From Materials Project: {formula:Dy2CuRh,spaceGroup:Fm-3m,id:mp-864960} |
| RD_870685420143_000 | computation | Reference Data From Materials Project: {formula:PrTl(MoO4)2,spaceGroup:P4/nnc,id:mp-19579} |
| RD_870698416244_000 | computation | Reference Data From Materials Project: {formula:ZrP2(HO4)2,spaceGroup:I4_1cd,id:mp-707540} |
| RD_870709643018_000 | computation | Reference Data From Materials Project: {formula:Li3BO3,spaceGroup:P2_1/c,id:mp-27275} |
| RD_870710619281_000 | computation | Reference Data From Materials Project: {formula:Rb2CdSiO4,spaceGroup:C222_1,id:mp-558568} |
| RD_870717842386_000 | computation | Reference Data From Materials Project: {formula:FeBiO3,spaceGroup:R3c,id:mp-24932} |
| RD_870734372136_000 | computation | Reference Data From Materials Project: {formula:Y2HfS5,spaceGroup:Pcmn,id:mp-16919} |
| RD_870759722277_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Co5O16,spaceGroup:P1,id:mp-770878} |
| RD_870764104831_000 | computation | Reference Data From Materials Project: {formula:SrLaMn2O6,spaceGroup:P-42m,id:mp-699554} |
| RD_870765067707_000 | computation | Reference Data From Materials Project: {formula:K2FeCo(CN)6,spaceGroup:Fm-3m,id:mp-22776} |
| RD_870782602407_000 | computation | Reference Data From Materials Project: {formula:Na8Ga42O67,spaceGroup:P1,id:mp-685217} |
| RD_870787647086_000 | computation | Reference Data From Materials Project: {formula:LiSb(PO3)4,spaceGroup:C2/m,id:mp-684082} |
| RD_870804907561_000 | computation | Reference Data From Materials Project: {formula:Ca(Ni2Sn)2,spaceGroup:I4/mcm,id:mp-510484} |
| RD_870812911410_000 | computation | Reference Data From Materials Project: {formula:Pr2Co7B3,spaceGroup:P6/mmm,id:mp-3867} |
| RD_870815904518_000 | computation | Reference Data From Materials Project: {formula:Al(FeO2)2,spaceGroup:Fd-3m,id:mp-541934} |
| RD_870889507290_000 | computation | Reference Data From Materials Project: {formula:CsXe3O3F13,spaceGroup:Pa3,id:mp-651768} |
| RD_870893413155_000 | computation | Reference Data From Materials Project: {formula:Pr12InPt7,spaceGroup:I4/mcm,id:mp-31108} |
| RD_870909048584_000 | computation | Reference Data From Materials Project: {formula:NaLiH4C2O5,spaceGroup:P-1,id:mp-698457} |
| RD_870913280113_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_916437343188_000 and ClusterEnergyAndForces_3atom_Si__TE_916437343188_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_870933815858_000 | computation | Reference Data From Materials Project: {formula:Ca3Sc2(GeO4)3,spaceGroup:Ia-3d,id:mp-21989} |
| RD_870965665338_000 | computation | Reference Data From Materials Project: {formula:Sm2V2O7,spaceGroup:Fd-3m,id:mp-850357} |
| RD_870975075512_000 | computation | Reference Data From Materials Project: {formula:Lu2ZnTc,spaceGroup:Fm-3m,id:mp-865917} |
| RD_870984900693_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cmcm,id:mp-600052} |
| RD_870991807301_000 | computation | Reference Data From Materials Project: {formula:LiErIn2,spaceGroup:Fm-3m,id:mp-862619} |
| RD_871007040934_000 | computation | Reference Data From Materials Project: {formula:Cd(CoO2)2,spaceGroup:Fd-3m,id:mp-771736} |
| RD_871021969118_000 | computation | Reference Data From Materials Project: {formula:Tm(CuGe)2,spaceGroup:I4/mmm,id:mp-567808} |
| RD_871027906068_000 | computation | Reference Data From Materials Project: {formula:NaCu3(RuO3)4,spaceGroup:Im3,id:mp-22305} |
| RD_871045508504_000 | computation | Reference Data From Materials Project: {formula:CoH4SeO5,spaceGroup:P2_1/c,id:mp-541300} |
| RD_871054944666_000 | computation | Reference Data From Materials Project: {formula:NaPrTiNbO6F,spaceGroup:P4_122,id:mp-42897} |
| RD_871065837390_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_871086379163_000 | computation | Reference Data From Materials Project: {formula:K3Li2Nb5O15,spaceGroup:P4bm,id:mp-766938} |
| RD_871113910787_000 | computation | Reference Data From Materials Project: {formula:Re2Te5,spaceGroup:Pcab,id:mp-583070} |
| RD_871142183456_000 | computation | Reference Data From Materials Project: {formula:Cs3B6H12Se4Br,spaceGroup:P6_3mc,id:mp-740711} |
| RD_871147717954_000 | computation | Reference Data From Materials Project: {formula:ReO3,spaceGroup:Pm-3m,id:mp-190} |
| RD_871168809779_000 | computation | Reference Data From Materials Project: {formula:Mo2H12C4N2O15,spaceGroup:P2_1/c,id:mp-657308} |
| RD_871171131765_000 | computation | Reference Data From Materials Project: {formula:ZnI2,spaceGroup:P6/mmm,id:mp-571292} |
| RD_871187241288_000 | computation | Reference Data From Materials Project: {formula:Ba2In2O5,spaceGroup:I2cm,id:mp-20546} |
| RD_871193844912_000 | computation | Reference Data From Materials Project: {formula:AcH3,spaceGroup:Fm-3m,id:mp-861605} |
| RD_871195439406_000 | computation | Reference Data From Materials Project: {formula:VF4,spaceGroup:Pbmn,id:mp-765919} |
| RD_871196985687_000 | computation | Reference Data From Materials Project: {formula:GdOF,spaceGroup:Fddd,id:mp-779592} |
| RD_871197586261_000 | computation | Reference Data From Materials Project: {formula:MgSe,spaceGroup:F-43m,id:mp-13031} |
| RD_871199539214_000 | computation | Reference Data From Materials Project: {formula:Er2IrPd,spaceGroup:Fm-3m,id:mp-861984} |
| RD_871222333971_000 | computation | Reference Data From Materials Project: {formula:LuMgRh2,spaceGroup:Fm-3m,id:mp-865271} |
| RD_871224221097_000 | computation | Reference Data From Materials Project: {formula:Al2Re3B,spaceGroup:Fd-3m,id:mp-18503} |
| RD_871232969893_000 | computation | Reference Data From Materials Project: {formula:Cs2Na(C2N3)3,spaceGroup:P6_3/m,id:mp-567575} |
| RD_871288573396_000 | computation | Reference Data From Materials Project: {formula:Bi,spaceGroup:Im-3m,id:mp-568610} |
| RD_871319611176_000 | computation | Reference Data From Materials Project: {formula:ScSi3Ni,spaceGroup:Cmmm,id:mp-3129} |
| RD_871336517239_000 | computation | Reference Data From Materials Project: {formula:CeScO3,spaceGroup:Pnma,id:mp-777413} |
| RD_871345884041_000 | computation | Reference Data From Materials Project: {formula:Li3TiCo3O8,spaceGroup:P6_3mc,id:mp-764391} |
| RD_871369033099_000 | computation | Reference Data From Materials Project: {formula:K2NbCuSe4,spaceGroup:Fddd,id:mp-9003} |
| RD_871378184165_000 | computation | Reference Data From Materials Project: {formula:NbS2,spaceGroup:Fm2m,id:mp-2648} |
| RD_871382719560_000 | computation | Reference Data From Materials Project: {formula:K2ZrSi3(HO5)2,spaceGroup:P2_12_12_1,id:mp-720643} |
| RD_871384610837_000 | computation | Reference Data From Materials Project: {formula:Nb3TeI7,spaceGroup:P3m1,id:mp-567713} |
| RD_871388977337_000 | computation | Reference Data From Materials Project: {formula:LiBH4,spaceGroup:Pmcn,id:mp-30209} |
| RD_871406140199_000 | computation | Na in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_871408300654_000 | computation | Reference Data From Materials Project: {formula:Li7Sn2,spaceGroup:Cmmm,id:mp-30767} |
| RD_871414174557_000 | computation | Reference Data From Materials Project: {formula:GaBi25O39,spaceGroup:P1,id:mp-849761} |
| RD_871419964953_000 | computation | Reference Data From Materials Project: {formula:SrSc2O4,spaceGroup:C2/c,id:mp-772633} |
| RD_871423006047_000 | computation | Reference Data From Materials Project: {formula:Ag9Te4Br3,spaceGroup:P1,id:mp-676260} |
| RD_871426891644_000 | computation | Reference Data From Materials Project: {formula:Cs3Re3(SI)4,spaceGroup:Fm-3m,id:mp-669364} |
| RD_871464636830_000 | computation | Reference Data From Materials Project: {formula:V3OF11,spaceGroup:P1,id:mp-763320} |
| RD_871470409323_000 | computation | Reference Data From Materials Project: {formula:LiAg2F4,spaceGroup:I-4,id:mp-752948} |
| RD_871477463071_000 | computation | Reference Data From Materials Project: {formula:LiCr(SiO3)2,spaceGroup:C2/c,id:mp-18727} |
| RD_871477695178_000 | computation | Reference Data From Materials Project: {formula:YbPmAu2,spaceGroup:Fm-3m,id:mp-865894} |
| RD_871482956613_000 | computation | Reference Data From Materials Project: {formula:TaTe4,spaceGroup:P4/mcc,id:mp-22817} |
| RD_871486749190_000 | computation | Reference Data From Materials Project: {formula:Nb2SnC,spaceGroup:P6_3/mmc,id:mp-5443} |
| RD_871492023651_000 | computation | Reference Data From Materials Project: {formula:SrAlSi,spaceGroup:P-6m2,id:mp-3698} |
| RD_871496254552_000 | computation | Reference Data From Materials Project: {formula:ErGeRh,spaceGroup:Pmnb,id:mp-20043} |
| RD_871498959173_000 | computation | Reference Data From Materials Project: {formula:Ba6YBr15,spaceGroup:C2/c,id:mp-777731} |
| RD_871499727173_000 | computation | Reference Data From Materials Project: {formula:Li7Cr2O8,spaceGroup:P1,id:mp-762894} |
| RD_871501726516_000 | computation | Reference Data From Materials Project: {formula:BTe2As,spaceGroup:Fm-3m,id:mp-631524} |
| RD_871549516660_000 | computation | Reference Data From Materials Project: {formula:LiPF6,spaceGroup:R-3,id:mp-9143} |
| RD_871551670728_000 | computation | Reference Data From Materials Project: {formula:Dy3(Ge3Pt2)2,spaceGroup:Pmcn,id:mp-645630} |
| RD_871557132116_000 | computation | Reference Data From Materials Project: {formula:GeSb4Te7,spaceGroup:P-3m1,id:mp-29641} |
| RD_871557214791_000 | computation | Reference Data From Materials Project: {formula:Cu(SbO2)2,spaceGroup:P4_2/mbc,id:mp-756132} |
| RD_871571180769_000 | computation | Reference Data From Materials Project: {formula:DyHg2,spaceGroup:P6/mmm,id:mp-11367} |
| RD_871586609118_000 | computation | Reference Data From Materials Project: {formula:MnAlNi2,spaceGroup:Fm-3m,id:mp-4922} |
| RD_871605305219_000 | computation | CN in AFLOW crystal prototype A3B4_hP14_187_jk_adjk. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_871643037880_000 | computation | Reference Data From Materials Project: {formula:Na4CaFe4(PO4)6,spaceGroup:C2,id:mp-694917} |
| RD_871647393138_000 | computation | Reference Data From Materials Project: {formula:ReO3,spaceGroup:Pm-3m,id:mp-190} |
| RD_871655795870_000 | computation | Reference Data From Materials Project: {formula:La(FeP3)4,spaceGroup:Im3,id:mp-582295} |
| RD_871667767780_000 | computation | Reference Data From Materials Project: {formula:SnH2N2O3F2,spaceGroup:C2,id:mp-644442} |
| RD_871671199316_000 | computation | Reference Data From Materials Project: {formula:CaGd2O4,spaceGroup:Pnam,id:mp-776418} |
| RD_871673054374_000 | computation | Reference Data From Materials Project: {formula:Nb3Rh,spaceGroup:Pm-3n,id:mp-1545} |
| RD_871681896234_000 | computation | Reference Data From Materials Project: {formula:H8CN6,spaceGroup:P2_1/c,id:mp-28551} |
| RD_871682911593_000 | computation | Reference Data From Materials Project: {formula:CsGaH24(SO10)2,spaceGroup:Pa3,id:mp-738629} |
| RD_871683926807_000 | computation | Reference Data From Materials Project: {formula:Nd(FeP3)4,spaceGroup:Im3,id:mp-16431} |
| RD_871691218005_000 | computation | Reference Data From Materials Project: {formula:Sr2FeReO6,spaceGroup:I4/m,id:mp-554620} |
| RD_871691742637_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:P2_1/c,id:mp-779874} |
| RD_871701100053_000 | computation | Reference Data From Materials Project: {formula:VO2F,spaceGroup:P1,id:mp-773556} |
| RD_871712524569_000 | computation | Reference Data From Materials Project: {formula:Li3Fe5O12,spaceGroup:P1,id:mp-773247} |
| RD_871725443031_000 | computation | Reference Data From Materials Project: {formula:Ho2TiO5,spaceGroup:C2/c,id:mp-754044} |
| RD_871738372760_000 | computation | Reference Data From Materials Project: {formula:CsClO3,spaceGroup:R3m,id:mp-760386} |
| RD_871742396498_000 | computation | Ca 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_871773651366_000 | computation | Reference Data From Materials Project: {formula:Hg6Sb5Br7,spaceGroup:Pa3,id:mp-23453} |
| RD_871815556520_000 | computation | Reference Data From Materials Project: {formula:Na3SbO3,spaceGroup:I-43m,id:mp-8076} |
| RD_871840172740_000 | computation | Reference Data From Materials Project: {formula:Cr2HgS4,spaceGroup:Fd-3m,id:mp-15973} |
| RD_871846508838_000 | computation | Reference Data From Materials Project: {formula:Mg29Ir4,spaceGroup:F-43m,id:mp-31499} |
| RD_871849429115_000 | computation | Reference Data From Materials Project: {formula:BiS,spaceGroup:C2mm,id:mp-28677} |
| RD_871865353541_000 | computation | Reference Data From Materials Project: {formula:Nd(CuGe)2,spaceGroup:I4/mmm,id:mp-3177} |
| RD_871867770310_000 | computation | Reference Data From Materials Project: {formula:BaSi2O5,spaceGroup:Pcmn,id:mp-3031} |
| RD_871877713155_000 | computation | Reference Data From Materials Project: {formula:LaVO3,spaceGroup:Pm-3m,id:mp-19053} |
| RD_871884202564_000 | computation | Reference Data From Materials Project: {formula:BaMgSi,spaceGroup:P4/nmm,id:mp-9934} |
| RD_871887338964_000 | computation | Reference Data From Materials Project: {formula:Mg2PbO4,spaceGroup:Pbam,id:mp-867724} |
| RD_871889726902_000 | computation | Reference Data From Materials Project: {formula:Ta9(CoS3)2,spaceGroup:P-62m,id:mp-29580} |
| RD_871892683542_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:P2_1/c,id:mp-777525} |
| RD_871899502407_000 | computation | Reference Data From Materials Project: {formula:YTe,spaceGroup:P-6m2,id:mp-865430} |
| RD_871907119354_000 | computation | Reference Data From Materials Project: {formula:ScPRu,spaceGroup:P-62m,id:mp-16305} |
| RD_871930019664_000 | computation | Reference Data From Materials Project: {formula:VZn3,spaceGroup:Pm-3m,id:mp-11578} |
| RD_871936892273_000 | computation | Reference Data From Materials Project: {formula:Li(Mo3S4)2,spaceGroup:P-1,id:mp-675711} |
| RD_871951126494_000 | computation | Reference Data From Materials Project: {formula:MgGeO3,spaceGroup:C2/c,id:mp-4819} |
| RD_871968104171_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(OF)2,spaceGroup:P2/c,id:mp-778787} |
| RD_871971524414_000 | computation | Reference Data From Materials Project: {formula:Nd6Nb5S16,spaceGroup:C2mm,id:mp-556107} |
| RD_871982666735_000 | computation | Reference Data From Materials Project: {formula:YbBa3(BO3)3,spaceGroup:P6_3cm,id:mp-6131} |
| RD_871983366870_000 | computation | Reference Data From Materials Project: {formula:SmMo5O8,spaceGroup:P2_1/c,id:mp-19565} |
| RD_871991640853_000 | computation | Reference Data From Materials Project: {formula:TiAlAu,spaceGroup:P6_3/mmc,id:mp-16481} |
| RD_872006276862_000 | computation | Reference Data From Materials Project: {formula:Tb(BO2)3,spaceGroup:Pmcn,id:mp-683867} |
| RD_872009277409_000 | computation | Reference Data From Materials Project: {formula:Yb6Ba6Al13Si11N29O13,spaceGroup:P1,id:mp-720249} |
| RD_872033474831_000 | computation | Reference Data From Materials Project: {formula:U3(SiNi)4,spaceGroup:Immm,id:mp-9903} |
| RD_872039826124_000 | computation | Reference Data From Materials Project: {formula:GeF2,spaceGroup:P2_12_12_1,id:mp-7595} |
| RD_872107999664_000 | computation | Reference Data From Materials Project: {formula:CoSO4,spaceGroup:P2_1/m,id:mp-613235} |
| RD_872121374290_000 | computation | Reference Data From Materials Project: {formula:SrLaTaMnO6,spaceGroup:Pc,id:mp-705452} |
| RD_872135773458_000 | computation | Reference Data From Materials Project: {formula:HfRe2,spaceGroup:P6_3/mmc,id:mp-1689} |
| RD_872141771384_000 | computation | Reference Data From Materials Project: {formula:NbFe3Co2(PO4)6,spaceGroup:R3,id:mp-763222} |
| RD_872161051955_000 | computation | Reference Data From Materials Project: {formula:Yb2CdSe4,spaceGroup:Fd-3m,id:mp-8268} |
| RD_872165002088_000 | computation | Reference Data From Materials Project: {formula:GaBr3,spaceGroup:P2_1/c,id:mp-30953} |
| RD_872186210459_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-766717} |
| RD_872188803721_000 | computation | Reference Data From Materials Project: {formula:Sb3H36(C3I2)4,spaceGroup:I-43d,id:mp-733600} |
| RD_872203639877_000 | computation | Reference Data From Materials Project: {formula:LiV(PO4)2,spaceGroup:Pmc2_1,id:mp-32472} |
| RD_872255973418_000 | computation | Reference Data From Materials Project: {formula:TlHg5Cl11,spaceGroup:C2/m,id:mp-27386} |
| RD_872275897596_000 | computation | Reference Data From Materials Project: {formula:Mn3Ni3(TeO8)2,spaceGroup:Cm,id:mp-771860} |
| RD_872280268616_000 | computation | Reference Data From Materials Project: {formula:LaGeBO5,spaceGroup:P3_1,id:mp-19957} |
| RD_872280298612_000 | computation | Reference Data From Materials Project: {formula:Rb4Sn2Au7,spaceGroup:R-3m,id:mp-30416} |
| RD_872282519231_000 | computation | Reference Data From Materials Project: {formula:Ba(ErTe2)2,spaceGroup:Pmnb,id:mp-17928} |
| RD_872296879559_000 | computation | Reference Data From Materials Project: {formula:Zn3B7ClO13,spaceGroup:R3c,id:mp-23609} |
| RD_872314198351_000 | computation | Reference Data From Materials Project: {formula:Li3CrF6,spaceGroup:C2/c,id:mp-561396} |
| RD_872350286753_000 | computation | Reference Data From Materials Project: {formula:LiMnSiO4,spaceGroup:P-1,id:mp-780196} |
| RD_872360232749_000 | computation | Reference Data From Materials Project: {formula:FeGe,spaceGroup:P6/mmm,id:mp-22478} |
| RD_872372805866_000 | computation | Reference Data From Materials Project: {formula:HoSi2,spaceGroup:P6/mmm,id:mp-1752} |
| RD_872374118505_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:P2_1/c,id:mp-777898} |
| RD_872376361166_000 | computation | Reference Data From Materials Project: {formula:U11Se20,spaceGroup:P4nc,id:mp-685220} |
| RD_872376721847_000 | computation | Reference Data From Materials Project: {formula:LiCo2(PO4)2,spaceGroup:C2,id:mp-767254} |
| RD_872377944437_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Rh, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-74) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_872392877885_000 | computation | Reference Data From Materials Project: {formula:GdCdHg2,spaceGroup:Fm-3m,id:mp-865745} |
| RD_872397218002_000 | computation | Reference Data From Materials Project: {formula:Co(HO)2,spaceGroup:C2,id:mp-625953} |
| RD_872407609532_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Cc,id:mp-773377} |
| RD_872414518773_000 | computation | Reference Data From Materials Project: {formula:Dy2Si5Rh3,spaceGroup:Imcb,id:mp-14245} |
| RD_872417100139_000 | computation | NiZr 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_872445502727_000 | computation | Reference Data From Materials Project: {formula:MgZnAg2,spaceGroup:Fm-3m,id:mp-11236} |
| RD_872446805689_000 | computation | Reference Data From Materials Project: {formula:U2(Co7B2)3,spaceGroup:Fm-3m,id:mp-541853} |
| RD_872454700513_000 | computation | Reference Data From Materials Project: {formula:TiSe2,spaceGroup:P-3m1,id:mp-2194} |
| RD_872458989674_000 | computation | Reference Data From Materials Project: {formula:LiP3(WO6)2,spaceGroup:P2_1/c,id:mp-763461} |
| RD_872468827894_000 | computation | MoSe in AFLOW crystal prototype A9B11_hP40_176_hi_fhi. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_872481037588_000 | computation | Reference Data From Materials Project: {formula:Mn3V3(TeO8)2,spaceGroup:P1,id:mp-773550} |
| RD_872493051113_000 | computation | Reference Data From Materials Project: {formula:Li3SbS4,spaceGroup:P-43m,id:mp-850275} |
| RD_872504368014_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_180_i_d (beta-Quartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_872513006838_000 | computation | Reference Data From Materials Project: {formula:Ca2P6O17,spaceGroup:P2_1,id:mp-758337} |
| RD_872540248920_000 | computation | Reference Data From Materials Project: {formula:Xe,spaceGroup:Fm-3m,id:mp-611517} |
| RD_872552673644_000 | computation | PdY 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_872581827450_000 | computation | Reference Data From Materials Project: {formula:Fe4O3F5,spaceGroup:P1,id:mp-763031} |
| RD_872591496463_000 | computation | Reference Data From Materials Project: {formula:GdMg2,spaceGroup:Fd-3m,id:mp-21049} |
| RD_872604974126_000 | computation | Reference Data From Materials Project: {formula:Ti2O,spaceGroup:P-3m1,id:mp-1215} |
| RD_872630555397_000 | computation | Reference Data From Materials Project: {formula:TbVO3,spaceGroup:Pbnm,id:mp-565331} |
| RD_872640310858_000 | computation | TeZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_872647910778_000 | computation | Reference Data From Materials Project: {formula:Sr2RuO4,spaceGroup:I4/mmm,id:mp-4596} |
| RD_872652954808_000 | computation | Reference Data From Materials Project: {formula:Li6MnV3(PO4)6,spaceGroup:P-1,id:mp-775325} |
| RD_872654749383_000 | computation | Reference Data From Materials Project: {formula:LiVP2HO8,spaceGroup:P2_1,id:mp-850512} |
| RD_872660840905_000 | computation | MnSi in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_872662153897_000 | computation | Reference Data From Materials Project: {formula:Li15Au4,spaceGroup:I-43d,id:mp-567395} |
| RD_872731624233_000 | computation | Reference Data From Materials Project: {formula:LiV2O4,spaceGroup:P2/m,id:mp-771663} |
| RD_872739447718_000 | computation | Reference Data From Materials Project: {formula:Sc5Sn3,spaceGroup:P6_3/mcm,id:mp-17695} |
| RD_872744787414_000 | computation | Reference Data From Materials Project: {formula:Cs6Co2O7,spaceGroup:P2_1/c,id:mp-773199} |
| RD_872754899739_000 | computation | Reference Data From Materials Project: {formula:CdP4O11,spaceGroup:P-1,id:mp-772228} |
| RD_872768286555_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_159839698653_000 and ClusterEnergyAndForces_7atom_Si__TE_159839698653_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_872770181486_000 | computation | Reference Data From Materials Project: {formula:AlFe2Si,spaceGroup:Fm-3m,id:mp-867878} |
| RD_872784287124_000 | computation | Reference Data From Materials Project: {formula:La3HfSb5,spaceGroup:P6_3/mcm,id:mp-9436} |
| RD_872795984884_000 | computation | Reference Data From Materials Project: {formula:Cu4Mo5O17,spaceGroup:P-1,id:mp-650741} |
| RD_872802272706_000 | computation | Reference Data From Materials Project: {formula:HoCu2,spaceGroup:Imcm,id:mp-30584} |
| RD_872817228120_000 | computation | CaSi 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': 0} |
| RD_872835880406_000 | computation | Reference Data From Materials Project: {formula:CaMg2,spaceGroup:P6_3/mmc,id:mp-2432} |
| RD_872836270161_000 | computation | Reference Data From Materials Project: {formula:Eu2Ti2O7,spaceGroup:Fd-3m,id:mp-505801} |
| RD_872849650426_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_872895732272_000 | computation | Reference Data From Materials Project: {formula:Zr2NiAs2,spaceGroup:P6_3/mmc,id:mp-8786} |
| RD_872923693456_000 | computation | Reference Data From Materials Project: {formula:Bi(PO3)4,spaceGroup:P2_1/c,id:mp-684096} |
| RD_872925418747_000 | computation | OTa 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_872936976475_000 | computation | Reference Data From Materials Project: {formula:GePbO3,spaceGroup:P2/c,id:mp-553898} |
| RD_872961468743_000 | computation | Reference Data From Materials Project: {formula:Na4Ni7O16,spaceGroup:P1,id:mp-777952} |
| RD_872968860280_000 | computation | Reference Data From Materials Project: {formula:Sr4HfO6,spaceGroup:R-3c,id:mp-779428} |
| RD_872973999670_000 | computation | Reference Data From Materials Project: {formula:ZrTi2O,spaceGroup:P6/mmm,id:mp-27296} |
| RD_872976956441_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:Pc,id:mp-777088} |
| RD_872992457887_000 | computation | Reference Data From Materials Project: {formula:MnH12C2(NCl2)2,spaceGroup:Cmce,id:mp-698417} |
| RD_873005837419_000 | computation | CoV 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_873029638332_000 | computation | Reference Data From Materials Project: {formula:VFeO4,spaceGroup:Imma,id:mp-850978} |
| RD_873037279650_000 | computation | Reference Data From Materials Project: {formula:ZnMoO4,spaceGroup:P-1,id:mp-25085} |
| RD_873040949795_000 | computation | Reference Data From Materials Project: {formula:TiCrO3,spaceGroup:Pbnm,id:mp-769923} |
| RD_873041026737_000 | computation | Reference Data From Materials Project: {formula:Ba2YBiO6,spaceGroup:Fm-3m,id:mp-23137} |
| RD_873047068324_000 | computation | Reference Data From Materials Project: {formula:Al9Rh2,spaceGroup:P2_1/c,id:mp-1645} |
| RD_873047877081_000 | computation | Reference Data From Materials Project: {formula:LiMnSbO4,spaceGroup:P4_322,id:mp-778396} |
| RD_873049027746_000 | computation | Reference Data From Materials Project: {formula:FeSe2NCl6,spaceGroup:P2_1/c,id:mp-568653} |
| RD_873054507735_000 | computation | Reference Data From Materials Project: {formula:Cr2Hg2H2O9,spaceGroup:C2/c,id:mp-744639} |
| RD_873054586290_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_945112883086_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_945112883086_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_873072057126_000 | computation | NiTi in AFLOW crystal prototype AB_mP4_11_e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_873072291572_000 | computation | Reference Data From Materials Project: {formula:Ca19(Mg4H27)2,spaceGroup:Im3,id:mp-734733} |
| RD_873105657772_000 | computation | Reference Data From Materials Project: {formula:Li7Ti16O32,spaceGroup:Cm,id:mp-766834} |
| RD_873113170669_000 | computation | Reference Data From Materials Project: {formula:LiAgO,spaceGroup:I4/mmm,id:mp-772290} |
| RD_873134499121_000 | computation | Reference Data From Materials Project: {formula:TiVW,spaceGroup:F-43m,id:mp-631373} |
| RD_873157619212_000 | computation | Reference Data From Materials Project: {formula:NaSiBO4,spaceGroup:P6_3,id:mp-554947} |
| RD_873165909012_000 | computation | Reference Data From Materials Project: {formula:Li2Si,spaceGroup:R-3m,id:mp-27705} |
| RD_873169608607_000 | computation | Reference Data From Materials Project: {formula:Ta5Si3,spaceGroup:I4/mcm,id:mp-1989} |
| RD_873180411916_000 | computation | Reference Data From Materials Project: {formula:FeSn2,spaceGroup:I4/mcm,id:mp-22752} |
| RD_873188274139_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_873197916847_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ccmm,id:mp-560941} |
| RD_873214435907_000 | computation | Reference Data From Materials Project: {formula:LiMn2F7,spaceGroup:C2/c,id:mp-763425} |
| RD_873235831569_000 | computation | Reference Data From Materials Project: {formula:Tc2O7,spaceGroup:Pcab,id:mp-27485} |
| RD_873245886093_000 | computation | Reference Data From Materials Project: {formula:La2SnS5,spaceGroup:Pmcb,id:mp-12170} |
| RD_873256037869_000 | computation | Reference Data From Materials Project: {formula:HoHSe,spaceGroup:P-6m2,id:mp-24012} |
| RD_873268383751_000 | computation | Reference Data From Materials Project: {formula:Ba2UFeO6,spaceGroup:Fm-3m,id:mp-540827} |
| RD_873270636425_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-779882} |
| RD_873279735701_000 | computation | Reference Data From Materials Project: {formula:Tb3NbO7,spaceGroup:Pnma,id:mp-771834} |
| RD_873280258043_000 | computation | Reference Data From Materials Project: {formula:Ca(HO)2,spaceGroup:P-3m1,id:mp-23879} |
| RD_873297664587_000 | computation | Reference Data From Materials Project: {formula:Li2VP4(HO2)8,spaceGroup:P-1,id:mp-780332} |
| RD_873318266982_000 | computation | Reference Data From Materials Project: {formula:Ba2(CuO2)3,spaceGroup:P2/m,id:mp-615789} |
| RD_873349606392_000 | computation | Reference Data From Materials Project: {formula:MnSi,spaceGroup:P2_13,id:mp-1431} |
| RD_873366391058_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P2_1,id:mp-771525} |
| RD_873382847501_000 | computation | Reference Data From Materials Project: {formula:KAs4ClO6,spaceGroup:P6/mmm,id:mp-556233} |
| RD_873388555552_000 | computation | Reference Data From Materials Project: {formula:Zn2(PS3)3,spaceGroup:C2/m,id:mp-27656} |
| RD_873394511462_000 | computation | Reference Data From Materials Project: {formula:Rb2U2WO10,spaceGroup:P2_1/c,id:mp-704467} |
| RD_873403511633_000 | computation | Reference Data From Materials Project: {formula:ZnFe2As2(HO5)2,spaceGroup:P2_1/c,id:mp-767897} |
| RD_873420737502_000 | computation | Reference Data From Materials Project: {formula:Ta6Be15Cu8,spaceGroup:Fm-3m,id:mp-30439} |
| RD_873448213953_000 | computation | Reference Data From Materials Project: {formula:Mg2AgAu,spaceGroup:Fm-3m,id:mp-864978} |
| RD_873452688899_000 | computation | Reference Data From Materials Project: {formula:Li5Si2BiO8,spaceGroup:C2,id:mp-867681} |
| RD_873458575397_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_799714507906_000 and ClusterEnergyAndForces_5atom_Si__TE_799714507906_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_873460209339_000 | computation | Reference Data From Materials Project: {formula:Li,spaceGroup:Im-3m,id:mp-135} |
| RD_873460383684_000 | computation | Reference Data From Materials Project: {formula:PrAlO3,spaceGroup:R-3c,id:mp-3466} |
| RD_873470880253_000 | computation | Reference Data From Materials Project: {formula:Eu(GeRh)2,spaceGroup:I4/mmm,id:mp-626981} |
| RD_873477250091_000 | computation | Reference Data From Materials Project: {formula:K2OsO5,spaceGroup:P1,id:mp-685249} |
| RD_873494504886_000 | computation | Reference Data From Materials Project: {formula:KHg11,spaceGroup:Pm-3m,id:mp-11952} |
| RD_873499581175_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2Si4O11,spaceGroup:P-1,id:mp-767711} |
| RD_873500647781_000 | computation | C in AFLOW crystal prototype A_cF16_227_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_873507295086_000 | computation | Reference Data From Materials Project: {formula:Fe13O14,spaceGroup:R-3,id:mp-705414} |
| RD_873512963894_000 | computation | Reference Data From Materials Project: {formula:KHoBeF6,spaceGroup:P2_1/m,id:mp-558826} |
| RD_873519833082_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Pc,id:mp-765141} |
| RD_873539116655_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_873546096783_000 | computation | Reference Data From Materials Project: {formula:EuTaO4,spaceGroup:C2/c,id:mp-4271} |
| RD_873553705729_000 | computation | Reference Data From Materials Project: {formula:Na2SO3,spaceGroup:P-3,id:mp-21282} |
| RD_873555855846_000 | computation | Reference Data From Materials Project: {formula:GdAl2,spaceGroup:Fd-3m,id:mp-19923} |
| RD_873587306500_000 | computation | Reference Data From Materials Project: {formula:Li2Co(PO4)2,spaceGroup:P1,id:mp-585191} |
| RD_873602734302_000 | computation | Reference Data From Materials Project: {formula:SrBPO5,spaceGroup:P3_121,id:mp-6486} |
| RD_873608864973_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Cc,id:mp-761527} |
| RD_873611977527_000 | computation | Reference Data From Materials Project: {formula:Rb6Si10O23,spaceGroup:C2mm,id:mp-27376} |
| RD_873614100606_000 | computation | Reference Data From Materials Project: {formula:SrNiIr2,spaceGroup:Fm-3m,id:mp-631346} |
| RD_873646789378_000 | computation | Reference Data From Materials Project: {formula:Nd(NiSn)2,spaceGroup:P4/nmm,id:mp-20000} |
| RD_873646888923_000 | computation | Reference Data From Materials Project: {formula:Ba(BeN)2,spaceGroup:I4/mcm,id:mp-12927} |
| RD_873647822420_000 | computation | Reference Data From Materials Project: {formula:PbO2,spaceGroup:Fm-3m,id:mp-20158} |
| RD_873664328692_000 | computation | Reference Data From Materials Project: {formula:Hf3P2,spaceGroup:Pmcn,id:mp-20672} |
| RD_873669136431_000 | computation | Reference Data From Materials Project: {formula:SrMo3(PO7)2,spaceGroup:P2_1/m,id:mp-541416} |
| RD_873675150597_000 | computation | Reference Data From Materials Project: {formula:TmTlRh2,spaceGroup:Fm-3m,id:mp-865288} |
| RD_873682830392_000 | computation | Reference Data From Materials Project: {formula:Pd3PbC,spaceGroup:Pm-3m,id:mp-21031} |
| RD_873684459875_000 | computation | Reference Data From Materials Project: {formula:Mg4As6Rh7,spaceGroup:Im-3m,id:mp-22326} |
| RD_873688914483_000 | computation | Reference Data From Materials Project: {formula:ZrGe2Rh,spaceGroup:Pmcb,id:mp-31084} |
| RD_873711560757_000 | computation | Reference Data From Materials Project: {formula:BaSrI4,spaceGroup:P2_1/c,id:mp-754630} |
| RD_873729368940_000 | computation | Reference Data From Materials Project: {formula:HfW2,spaceGroup:Fd-3m,id:mp-1400} |
| RD_873729650680_000 | computation | Reference Data From Materials Project: {formula:RbP(HO2)2,spaceGroup:I-42d,id:mp-642831} |
| RD_873737191601_000 | computation | Reference Data From Materials Project: {formula:NaFeS2,spaceGroup:I222,id:mp-28100} |
| RD_873760451642_000 | computation | Reference Data From Materials Project: {formula:NaCoBP2H2O9,spaceGroup:P2_1/c,id:mp-601388} |
| RD_873762507977_000 | computation | Reference Data From Materials Project: {formula:MnFeCo(PO4)3,spaceGroup:Pnm2_1,id:mp-764410} |
| RD_873784868555_000 | computation | Reference Data From Materials Project: {formula:Rb2CaH4,spaceGroup:I4/mmm,id:mp-24517} |
| RD_873825759691_000 | computation | Reference Data From Materials Project: {formula:Tl2PdCl4,spaceGroup:P4/mmm,id:mp-29889} |
| RD_873842628527_000 | computation | Reference Data From Materials Project: {formula:Sr2La6Mn7CuO24,spaceGroup:P1,id:mp-738741} |
| RD_873853080440_000 | computation | Reference Data From Materials Project: {formula:LiHf2Os,spaceGroup:Fm-3m,id:mp-862684} |
| RD_873878907936_000 | computation | Reference Data From Materials Project: {formula:LiCoP2O7,spaceGroup:P1,id:mp-31548} |
| RD_873911885400_000 | computation | AlU in AFLOW crystal prototype A4B_oI20_74_aeh_e (Al4U). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_873915582185_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_873930059263_000 | computation | Reference Data From Materials Project: {formula:Th6FeBr15,spaceGroup:Im-3m,id:mp-649213} |
| RD_873949483524_000 | computation | Reference Data From Materials Project: {formula:Sc3Fe2Si3,spaceGroup:Cmcm,id:mp-4755} |
| RD_873952159112_000 | computation | Reference Data From Materials Project: {formula:Li2BiO2,spaceGroup:Immm,id:mp-755691} |
| RD_873959893917_000 | computation | Reference Data From Materials Project: {formula:ErB2Ir3,spaceGroup:P6/mmm,id:mp-5197} |
| RD_873977193532_000 | computation | Reference Data From Materials Project: {formula:HfNiGe,spaceGroup:F-43m,id:mp-961691} |
| RD_873986992629_000 | computation | Reference Data From Materials Project: {formula:Rb3SbSe3,spaceGroup:P2_13,id:mp-17912} |
| RD_873992499731_000 | computation | Reference Data From Materials Project: {formula:Al2H12(SeO5)3,spaceGroup:P31c,id:mp-740731} |
| RD_874001925678_000 | computation | MnSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_874002184839_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P-1,id:mp-626414} |
| RD_874011728022_000 | computation | Reference Data From Materials Project: {formula:K2MoCl6,spaceGroup:Fm-3m,id:mp-27826} |
| RD_874013539602_000 | computation | Reference Data From Materials Project: {formula:Dy5Si4,spaceGroup:Pnam,id:mp-542828} |
| RD_874017508527_000 | computation | Reference Data From Materials Project: {formula:CeZr7O16,spaceGroup:P1,id:mp-752503} |
| RD_874021041957_000 | computation | Reference Data From Materials Project: {formula:Mn(CoO3)2,spaceGroup:C2/m,id:mp-763057} |
| RD_874025105230_000 | computation | Reference Data From Materials Project: {formula:NaLiGe4O9,spaceGroup:Pc2_1b,id:mp-6663} |
| RD_874039998227_000 | computation | Reference Data From Materials Project: {formula:NdH4C3O8,spaceGroup:P2_12_12_1,id:mp-698317} |
| RD_874053287159_000 | computation | Reference Data From Materials Project: {formula:LiCu(PO3)2,spaceGroup:C222,id:mp-752930} |
| RD_874053582542_000 | computation | CV in AFLOW crystal prototype AB2_oP12_60_c_d (metal-nitride; Fe2N1, ICSD #150889). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_874055705753_000 | computation | Reference Data From Materials Project: {formula:H4N2O3,spaceGroup:Pbn2_1,id:mp-625994} |
| RD_874064184712_000 | computation | Reference Data From Materials Project: {formula:AlF3,spaceGroup:Pm-3m,id:mp-8039} |
| RD_874068145387_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P6cc,id:mp-5859} |
| RD_874091563221_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_584340928393_000 and ClusterEnergyAndForces_5atom_Si__TE_584340928393_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_874097670323_000 | computation | AlSm in AFLOW crystal prototype A4B_tI10_139_de_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': 2} |
| RD_874113183127_000 | computation | Reference Data From Materials Project: {formula:Li2(FeO2)3,spaceGroup:C2/m,id:mp-763691} |
| RD_874115650421_000 | computation | Reference Data From Materials Project: {formula:TaSe2,spaceGroup:P-6m2,id:mp-637232} |
| RD_874127148645_000 | computation | Reference Data From Materials Project: {formula:EuKSiS4,spaceGroup:P2_1,id:mp-562302} |
| RD_874128924428_000 | computation | Reference Data From Materials Project: {formula:Sm2TeO6,spaceGroup:P321,id:mp-778052} |
| RD_874140538905_000 | computation | Reference Data From Materials Project: {formula:Li2MnFeO4,spaceGroup:I-4m2,id:mp-775105} |
| RD_874140628743_000 | computation | Reference Data From Materials Project: {formula:Ba6Ru3(ClO6)2,spaceGroup:P-3m1,id:mp-558595} |
| RD_874186226642_000 | computation | Reference Data From Materials Project: {formula:Cs3CoBr5,spaceGroup:I4/mcm,id:mp-29287} |
| RD_874201821537_000 | computation | Reference Data From Materials Project: {formula:KSbO3,spaceGroup:R-3,id:mp-547792} |
| RD_874241188109_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_588525797048_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_588525797048_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_874272181247_000 | computation | Reference Data From Materials Project: {formula:P3(WO6)2,spaceGroup:P2_1/c,id:mp-767435} |
| RD_874297673622_000 | computation | Reference Data From Materials Project: {formula:Tb2MgGe2,spaceGroup:P4/mbm,id:mp-867301} |
| RD_874327209030_000 | computation | Reference Data From Materials Project: {formula:VIr,spaceGroup:P4/mmm,id:mp-1281} |
| RD_874331352399_000 | computation | Reference Data From Materials Project: {formula:LiMn4O8,spaceGroup:F-43m,id:mp-35530} |
| RD_874383318637_000 | computation | Reference Data From Materials Project: {formula:ThPd3,spaceGroup:P6_3/mmc,id:mp-570184} |
| RD_874387373064_000 | computation | Reference Data From Materials Project: {formula:Sn2Mo,spaceGroup:P6_222,id:mp-30047} |
| RD_874403419736_000 | computation | Reference Data From Materials Project: {formula:ThAs,spaceGroup:Pm-3m,id:mp-19868} |
| RD_874436863365_000 | computation | Reference Data From Materials Project: {formula:LiAgF4,spaceGroup:C2/c,id:mp-758054} |
| RD_874492700493_000 | computation | Reference Data From Materials Project: {formula:Er2CoSi2,spaceGroup:C2/m,id:mp-568728} |
| RD_874494849541_000 | computation | Reference Data From Materials Project: {formula:UP3H10ClO8,spaceGroup:Pbcm,id:mp-730972} |
| RD_874497241380_000 | computation | Reference Data From Materials Project: {formula:Ca6Ga6Si3(HO12)2,spaceGroup:P1,id:mp-686681} |
| RD_874504753387_000 | computation | Reference Data From Materials Project: {formula:Nb3Cl5O2,spaceGroup:Pmnn,id:mp-29924} |
| RD_874566359182_000 | computation | Reference Data From Materials Project: {formula:Dy3InN,spaceGroup:Pm-3m,id:mp-31056} |
| RD_874584956322_000 | computation | Reference Data From Materials Project: {formula:CeMgPd,spaceGroup:P-62m,id:mp-19731} |
| RD_874647771232_000 | computation | SZn in AFLOW crystal prototype AB_hP48_156_9a8b7c_9a8b7c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_874651802148_000 | computation | Reference Data From Materials Project: {formula:V6O7F5,spaceGroup:P1,id:mp-763927} |
| RD_874674095160_000 | computation | Reference Data From Materials Project: {formula:Ti(SnO2)2,spaceGroup:P4_2/mbc,id:mp-18288} |
| RD_874688536727_000 | computation | Reference Data From Materials Project: {formula:Al2FeIr,spaceGroup:Fm-3m,id:mp-866031} |
| RD_874694128648_000 | computation | Reference Data From Materials Project: {formula:PuNi,spaceGroup:Ccmm,id:mp-12751} |
| RD_874707320067_000 | computation | Reference Data From Materials Project: {formula:TbBaF6,spaceGroup:P-1,id:mp-622591} |
| RD_874738326157_000 | computation | Reference Data From Materials Project: {formula:Ba2BiRuO6,spaceGroup:P6_3/mmc,id:mp-561147} |
| RD_874739542178_000 | computation | Reference Data From Materials Project: {formula:MnAlCu2,spaceGroup:Fm-3m,id:mp-3574} |
| RD_874742638956_000 | computation | Reference Data From Materials Project: {formula:In7Pt3,spaceGroup:Im-3m,id:mp-22075} |
| RD_874744982099_000 | computation | Reference Data From Materials Project: {formula:YB2Ru3,spaceGroup:P6/mmm,id:mp-4382} |
| RD_874764763502_000 | computation | Reference Data From Materials Project: {formula:Cd(SbO3)2,spaceGroup:P-31m,id:mp-8922} |
| RD_874783784281_000 | computation | Reference Data From Materials Project: {formula:Dy2Nb2O7,spaceGroup:Fd-3m,id:mp-754120} |
| RD_874789348082_000 | computation | Reference Data From Materials Project: {formula:Cs3W2Cl9,spaceGroup:P6_3/mmc,id:mp-568614} |
| RD_874795944101_000 | computation | Reference Data From Materials Project: {formula:Dy4In(NiGe2)2,spaceGroup:C2/m,id:mp-20748} |
| RD_874802091990_000 | computation | Reference Data From Materials Project: {formula:La3MoO7,spaceGroup:P2_12_12_1,id:mp-505305} |
| RD_874823546598_000 | computation | FK 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_874824071730_000 | computation | Reference Data From Materials Project: {formula:Fe5O3F7,spaceGroup:C2,id:mp-778420} |
| RD_874843146012_000 | computation | Reference Data From Materials Project: {formula:SrZrS3,spaceGroup:Pmnb,id:mp-558760} |
| RD_874902028448_000 | computation | Reference Data From Materials Project: {formula:Ni5Se4(BrO6)2,spaceGroup:P-1,id:mp-565243} |
| RD_874912490843_000 | computation | Reference Data From Materials Project: {formula:Li2AlVO4,spaceGroup:Pmn2_1,id:mp-769765} |
| RD_874917098222_000 | computation | Reference Data From Materials Project: {formula:La2Te3,spaceGroup:I-42d,id:mp-32755} |
| RD_874937105693_000 | computation | Reference Data From Materials Project: {formula:Fe4N,spaceGroup:Pm-3m,id:mp-535} |
| RD_874938324002_000 | computation | Reference Data From Materials Project: {formula:H10S(NO2)2,spaceGroup:P2_1/c,id:mp-706982} |
| RD_874940243980_000 | computation | Reference Data From Materials Project: {formula:V3Rh,spaceGroup:Pm-3n,id:mp-1578} |
| RD_874950908889_000 | computation | Reference Data From Materials Project: {formula:NbRh,spaceGroup:Pmmb,id:mp-11515} |
| RD_874978349342_000 | computation | Reference Data From Materials Project: {formula:RbP3PbO9,spaceGroup:P2_1/c,id:mp-557256} |
| RD_874984337752_000 | computation | Reference Data From Materials Project: {formula:ScZn,spaceGroup:Pm-3m,id:mp-11566} |
| RD_875000318278_000 | computation | Reference Data From Materials Project: {formula:ErNi3Ge2,spaceGroup:P6/m,id:mp-570035} |
| RD_875001189286_000 | computation | Reference Data From Materials Project: {formula:Sr4Cr3O9,spaceGroup:P3,id:mp-566516} |
| RD_875003832043_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-863871} |
| RD_875023692047_000 | computation | Reference Data From Materials Project: {formula:Rb2CoPb(NO2)6,spaceGroup:Fm3,id:mp-24874} |
| RD_875024456648_000 | computation | Reference Data From Materials Project: {formula:Ca3BiN,spaceGroup:Pm-3m,id:mp-31149} |
| RD_875101907488_000 | computation | Reference Data From Materials Project: {formula:RbLiZn2O3,spaceGroup:P4_2/mnm,id:mp-18422} |
| RD_875119460893_000 | computation | Reference Data From Materials Project: {formula:TbCs(PO3)4,spaceGroup:P2_1,id:mp-17128} |
| RD_875122583734_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_875140783069_000 | computation | Reference Data From Materials Project: {formula:Fe5O8,spaceGroup:P4_332,id:mp-543082} |
| RD_875149923965_000 | computation | Reference Data From Materials Project: {formula:ReO3,spaceGroup:P4/mbm,id:mp-547271} |
| RD_875163881779_000 | computation | Reference Data From Materials Project: {formula:KIn9Ni2,spaceGroup:P6/mmm,id:mp-569886} |
| RD_875172140612_000 | computation | Reference Data From Materials Project: {formula:Ca3MnZnO6,spaceGroup:R-3c,id:mp-19224} |
| RD_875189730838_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_770557131510_000 and ClusterEnergyAndForces_4atom_Si__TE_770557131510_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_875200067086_000 | computation | Reference Data From Materials Project: {formula:Ba(AlGe)2,spaceGroup:I4/mmm,id:mp-31059} |
| RD_875242651381_000 | computation | Reference Data From Materials Project: {formula:Ti2MnIr,spaceGroup:Fm-3m,id:mp-865569} |
| RD_875244068783_000 | computation | Reference Data From Materials Project: {formula:Fe2OF3,spaceGroup:P2_1/c,id:mp-763043} |
| RD_875274503678_000 | computation | Reference Data From Materials Project: {formula:LiTi3VO8,spaceGroup:R-3m,id:mp-768011} |
| RD_875275791482_000 | computation | ClNa 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_875278991028_000 | computation | Reference Data From Materials Project: {formula:LiTi2VO6,spaceGroup:C2/m,id:mp-763712} |
| RD_875288557398_000 | computation | Reference Data From Materials Project: {formula:Ti,spaceGroup:Im-3m,id:mp-73} |
| RD_875298036901_000 | computation | Reference Data From Materials Project: {formula:Cr2CoNi3(PO4)6,spaceGroup:R3,id:mp-763120} |
| RD_875318121131_000 | computation | Reference Data From Materials Project: {formula:Li3VF6,spaceGroup:P-31c,id:mp-777681} |
| RD_875325493942_000 | computation | Reference Data From Materials Project: {formula:YbBeF4,spaceGroup:P1,id:mp-657176} |
| RD_875356638995_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)4,spaceGroup:C2/c,id:mp-540461} |
| RD_875372577146_000 | computation | Reference Data From Materials Project: {formula:Dy4Si2S3O7,spaceGroup:I4_1/amd,id:mp-16587} |
| RD_875390799449_000 | computation | OSi in AFLOW crystal prototype A2B_cF24_227_c_a (Ideal beta-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_875393776950_000 | computation | Reference Data From Materials Project: {formula:LiCd2Rh,spaceGroup:Fm-3m,id:mp-867115} |
| RD_875394334312_000 | computation | MgY in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_875401828443_000 | computation | Reference Data From Materials Project: {formula:Li2TlPd,spaceGroup:Fm-3m,id:mp-865863} |
| RD_875422929122_000 | computation | Reference Data From Materials Project: {formula:LiPd3,spaceGroup:Pm-3m,id:mp-861936} |
| RD_875423105463_000 | computation | Reference Data From Materials Project: {formula:BaGd2NiO5,spaceGroup:Immm,id:mp-19332} |
| RD_875436333750_000 | computation | Reference Data From Materials Project: {formula:K,spaceGroup:Cmce,id:mp-573691} |
| RD_875436532072_000 | computation | Reference Data From Materials Project: {formula:Ga2FeS4,spaceGroup:P-3m1,id:mp-20793} |
| RD_875455910197_000 | computation | Reference Data From Materials Project: {formula:K2LiGaAs2,spaceGroup:Ccme,id:mp-9703} |
| RD_875456672711_000 | computation | Reference Data From Materials Project: {formula:La5SmS8,spaceGroup:I-4,id:mp-36088} |
| RD_875467329779_000 | computation | Reference Data From Materials Project: {formula:SrCd,spaceGroup:Pm-3m,id:mp-30496} |
| RD_875472914737_000 | computation | Reference Data From Materials Project: {formula:Bi2Te5Pb2,spaceGroup:P-3m1,id:mp-569044} |
| RD_875477534844_000 | computation | Reference Data From Materials Project: {formula:W3N4,spaceGroup:Pm-3m,id:mp-8102} |
| RD_875485306029_000 | computation | Reference Data From Materials Project: {formula:Cr2CuSe4,spaceGroup:Fd-3m,id:mp-3880} |
| RD_875495759647_000 | computation | Reference Data From Materials Project: {formula:CuAu3,spaceGroup:Pm-3m,id:mp-2103} |
| RD_875509179873_000 | computation | S 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_875518815365_000 | computation | Reference Data From Materials Project: {formula:NaSnS2,spaceGroup:R-3m,id:mp-27682} |
| RD_875528210456_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:C2/m,id:mp-776494} |
| RD_875547407738_000 | computation | Reference Data From Materials Project: {formula:Pm2SnAu,spaceGroup:Fm-3m,id:mp-865467} |
| RD_875556719854_000 | computation | Reference Data From Materials Project: {formula:Li9Sn3P8O29,spaceGroup:P-3c1,id:mp-779010} |
| RD_875582049450_000 | computation | Reference Data From Materials Project: {formula:Sr3Cr2O8,spaceGroup:R-3m,id:mp-18833} |
| RD_875617825875_000 | computation | Reference Data From Materials Project: {formula:LuPPt,spaceGroup:P-6m2,id:mp-10193} |
| RD_875623201709_000 | computation | CV in AFLOW crystal prototype A7B8_cP60_212_a2d_ce. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_875625519211_000 | computation | Reference Data From Materials Project: {formula:PrAl3(BO3)4,spaceGroup:C2/c,id:mp-556804} |
| RD_875629311684_000 | computation | Reference Data From Materials Project: {formula:Na,spaceGroup:P6_3/mmc,id:mp-10172} |
| RD_875630801868_000 | computation | Reference Data From Materials Project: {formula:La4Al6O15,spaceGroup:C2,id:mp-771838} |
| RD_875631061618_000 | computation | Reference Data From Materials Project: {formula:NbSe2,spaceGroup:C222_1,id:mp-568347} |
| RD_875659447672_000 | computation | Reference Data From Materials Project: {formula:FeTe,spaceGroup:P6_3/mmc,id:mp-10761} |
| RD_875674543457_000 | computation | Reference Data From Materials Project: {formula:Y6N2O5,spaceGroup:C2/m,id:mp-780722} |
| RD_875680320009_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(PO4)2,spaceGroup:Cm,id:mp-540368} |
| RD_875689691736_000 | computation | Reference Data From Materials Project: {formula:CrCo3(PO4)4,spaceGroup:Pm,id:mp-775991} |
| RD_875716815943_000 | computation | Reference Data From Materials Project: {formula:ScSiPd2,spaceGroup:Fm-3m,id:mp-862556} |
| RD_875726806407_000 | computation | Reference Data From Materials Project: {formula:Ag4Te(NO3)2,spaceGroup:P2_13,id:mp-618375} |
| RD_875728729423_000 | computation | Reference Data From Materials Project: {formula:MgAgAs,spaceGroup:F-43m,id:mp-3477} |
| RD_875732415504_000 | computation | Reference Data From Materials Project: {formula:KNa2(PO3)3,spaceGroup:P-1,id:mp-17889} |
| RD_875739861379_000 | computation | Reference Data From Materials Project: {formula:Cr3O8,spaceGroup:C2/m,id:mp-715561} |
| RD_875742015181_000 | computation | Reference Data From Materials Project: {formula:Yb2SO2,spaceGroup:P-3m1,id:mp-12672} |
| RD_875749868433_000 | computation | Reference Data From Materials Project: {formula:Al4C3,spaceGroup:P1,id:mp-632442} |
| RD_875750238978_000 | computation | Reference Data From Materials Project: {formula:Y6CoBi2,spaceGroup:P-62m,id:mp-30921} |
| RD_875809518792_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-775173} |
| RD_875821429974_000 | computation | Reference Data From Materials Project: {formula:Np5Ge3,spaceGroup:I4/mcm,id:mp-542019} |
| RD_875826282967_000 | computation | Reference Data From Materials Project: {formula:KZnF3,spaceGroup:Pm-3m,id:mp-5878} |
| RD_875846548130_000 | computation | Reference Data From Materials Project: {formula:BaPb3,spaceGroup:R-3m,id:mp-21446} |
| RD_875856127740_000 | computation | Reference Data From Materials Project: {formula:PrBi2IO4,spaceGroup:P4/mmm,id:mp-545728} |
| RD_875883350326_000 | computation | Reference Data From Materials Project: {formula:YbBa2TaO6,spaceGroup:Fm-3m,id:mp-7127} |
| RD_875895016673_000 | computation | Reference Data From Materials Project: {formula:K2Ca(CO3)2,spaceGroup:R-3m,id:mp-6494} |
| RD_875895728010_000 | computation | OV in AFLOW crystal prototype A3B7_mC20_12_ai_d3i (metal-oxide; O3V7, ICSD #77706). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_875933938824_000 | computation | Reference Data From Materials Project: {formula:Gd3SbO7,spaceGroup:Pnma,id:mp-778473} |
| RD_875939669775_000 | computation | Reference Data From Materials Project: {formula:Li2VF6,spaceGroup:P-3m1,id:mp-777529} |
| RD_876007515633_000 | computation | Reference Data From Materials Project: {formula:Pu3Zn22,spaceGroup:I4_1/amd,id:mp-567814} |
| RD_876020205858_000 | computation | Reference Data From Materials Project: {formula:Na3(FeSe2)2,spaceGroup:Pnma,id:mp-505443} |
| RD_876050529311_000 | computation | Reference Data From Materials Project: {formula:Zr2Se,spaceGroup:Pmnn,id:mp-22642} |
| RD_876053479495_000 | computation | Reference Data From Materials Project: {formula:HgC2O2F3,spaceGroup:C2/c,id:mp-558982} |
| RD_876058020528_000 | computation | Reference Data From Materials Project: {formula:KLiTe,spaceGroup:P4/nmm,id:mp-4495} |
| RD_876060860880_000 | computation | Reference Data From Materials Project: {formula:Fe4OF7,spaceGroup:Cc,id:mp-779881} |
| RD_876079362742_000 | computation | Reference Data From Materials Project: {formula:Ce5Si3,spaceGroup:I4/mcm,id:mp-570175} |
| RD_876085005142_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764614} |
| RD_876106307922_000 | computation | Reference Data From Materials Project: {formula:Tl2Cl3,spaceGroup:Pnam,id:mp-680294} |
| RD_876116070633_000 | computation | Reference Data From Materials Project: {formula:SmMn2O5,spaceGroup:Pmcb,id:mp-19358} |
| RD_876139842132_000 | computation | Reference Data From Materials Project: {formula:GdNi2,spaceGroup:Fd-3m,id:mp-543019} |
| RD_876158683182_000 | computation | Reference Data From Materials Project: {formula:La(NiGe)2,spaceGroup:I4/mmm,id:mp-19979} |
| RD_876159910440_000 | computation | OTi in AFLOW crystal prototype A2B_tI12_141_e_a (Anatase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_876163100230_000 | computation | Reference Data From Materials Project: {formula:Na2B4O7,spaceGroup:P-1,id:mp-557423} |
| RD_876204708358_000 | computation | Reference Data From Materials Project: {formula:Sm3B5O12,spaceGroup:Pnma,id:mp-780265} |
| RD_876223319930_000 | computation | OSi in AFLOW crystal prototype A2B_cP24_198_ab_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_876228532824_000 | computation | Reference Data From Materials Project: {formula:K2Mn2Be3F12,spaceGroup:P2_1,id:mp-699937} |
| RD_876236684723_000 | computation | Reference Data From Materials Project: {formula:AlVOs2,spaceGroup:Fm-3m,id:mp-862700} |
| RD_876253550220_000 | computation | CNb in AFLOW crystal prototype A5B6_mC22_12_agh_ij (metal-carbide; C5Nb6, ICSD #20695). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_876266990345_000 | computation | Reference Data From Materials Project: {formula:SmMgAu2,spaceGroup:Fm-3m,id:mp-867867} |
| RD_876285693729_000 | computation | Reference Data From Materials Project: {formula:LiVOF3,spaceGroup:P2_12_12_1,id:mp-769879} |
| RD_876306236579_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764799} |
| RD_876316775066_000 | computation | CeO 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_876396358254_000 | computation | Reference Data From Materials Project: {formula:NaCu5C6,spaceGroup:Pbnm,id:mp-510328} |
| RD_876407364570_000 | computation | Reference Data From Materials Project: {formula:NaInI4,spaceGroup:P2_1/c,id:mp-28570} |
| RD_876411877192_000 | computation | Reference Data From Materials Project: {formula:Yb23Mg4Cu7,spaceGroup:P6_3/mmc,id:mp-645504} |
| RD_876416478493_000 | computation | Reference Data From Materials Project: {formula:U3(HO5)2,spaceGroup:P-1,id:mp-626104} |
| RD_876417845531_000 | computation | Reference Data From Materials Project: {formula:Mn2P3O10,spaceGroup:P2_1/m,id:mp-31981} |
| RD_876483263824_000 | computation | Reference Data From Materials Project: {formula:Na2SnBAsO7,spaceGroup:P2_1/m,id:mp-772625} |
| RD_876485325322_000 | computation | Reference Data From Materials Project: {formula:CaAl2O4,spaceGroup:P6_3,id:mp-559390} |
| RD_876495368498_000 | computation | Reference Data From Materials Project: {formula:BaBiO3,spaceGroup:Pm-3m,id:mp-545783} |
| RD_876500405568_000 | computation | Reference Data From Materials Project: {formula:Ca4Mn3B3CO15,spaceGroup:P6_3,id:mp-566589} |
| RD_876528754472_000 | computation | Reference Data From Materials Project: {formula:TiSiOs2,spaceGroup:Fm-3m,id:mp-865680} |
| RD_876531585321_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cr2Sb3O16,spaceGroup:Cm,id:mp-764395} |
| RD_876533610534_000 | computation | Reference Data From Materials Project: {formula:Li7Mn8(BO3)8,spaceGroup:P1,id:mp-777671} |
| RD_876571714714_000 | computation | Reference Data From Materials Project: {formula:Al6H16C5(Cl2O)6,spaceGroup:P-1,id:mp-775365} |
| RD_876600284137_000 | computation | Reference Data From Materials Project: {formula:Li8Mn13Cr3O32,spaceGroup:C2/m,id:mp-777732} |
| RD_876612690189_000 | computation | Reference Data From Materials Project: {formula:Mg3(AsO4)2,spaceGroup:P2_1/c,id:mp-756919} |
| RD_876615612085_000 | computation | CdS in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_876639016228_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:C2/m,id:mp-777472} |
| RD_876649050550_000 | computation | OSi in AFLOW crystal prototype A2B_mC24_5_ab3c_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_876660067271_000 | computation | Ga 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_876680469247_000 | computation | Reference Data From Materials Project: {formula:Na3Zr2Si2PO12,spaceGroup:P1,id:mp-695112} |
| RD_876682520854_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P3_121,id:mp-5331} |
| RD_876701025586_000 | computation | Reference Data From Materials Project: {formula:Li11Fe12(BO3)12,spaceGroup:P1,id:mp-769446} |
| RD_876708315075_000 | computation | Reference Data From Materials Project: {formula:Hg3TeCl4,spaceGroup:Pbca,id:mp-29102} |
| RD_876709643106_000 | computation | Reference Data From Materials Project: {formula:NaLaS2,spaceGroup:I4_1/amd,id:mp-675230} |
| RD_876721405296_000 | computation | Reference Data From Materials Project: {formula:B4Rh5,spaceGroup:P6_3/mmc,id:mp-567926} |
| RD_876747328377_000 | computation | Reference Data From Materials Project: {formula:Ca10La6Mg3Ti13O48,spaceGroup:P1,id:mp-695254} |
| RD_876753499266_000 | computation | Reference Data From Materials Project: {formula:UB2C,spaceGroup:R-3m,id:mp-11332} |
| RD_876754525972_000 | computation | Reference Data From Materials Project: {formula:NbSe2,spaceGroup:Cmcm,id:mp-618883} |
| RD_876756109490_000 | computation | Reference Data From Materials Project: {formula:TbK3Si2O7,spaceGroup:P6_3/mcm,id:mp-16594} |
| RD_876758830208_000 | computation | Reference Data From Materials Project: {formula:KCa4B22H18ClO46,spaceGroup:P1,id:mp-722344} |
| RD_876762490485_000 | computation | Reference Data From Materials Project: {formula:Li2IrO3,spaceGroup:C2,id:mp-532085} |
| RD_876768825175_000 | computation | Reference Data From Materials Project: {formula:NaVPO5,spaceGroup:P2_1cn,id:mp-765748} |
| RD_876776731589_000 | computation | Reference Data From Materials Project: {formula:Zr3Te,spaceGroup:I-4,id:mp-1793} |
| RD_876786937451_000 | computation | Reference Data From Materials Project: {formula:Si3N4,spaceGroup:P31c,id:mp-2245} |
| RD_876815272769_000 | computation | Reference Data From Materials Project: {formula:Fe3(OF2)2,spaceGroup:P1,id:mp-780519} |
| RD_876826334448_000 | computation | Reference Data From Materials Project: {formula:Sr(AlH)2,spaceGroup:P-3m1,id:mp-644229} |
| RD_876833398528_000 | computation | Reference Data From Materials Project: {formula:NaGdTiO4,spaceGroup:P4/nmm,id:mp-15275} |
| RD_876841444564_000 | computation | Reference Data From Materials Project: {formula:Mn(SbS2)2,spaceGroup:Pmnb,id:mp-5807} |
| RD_876843854573_000 | computation | Reference Data From Materials Project: {formula:K3Cu5O4,spaceGroup:P2_1/c,id:mp-10914} |
| RD_876867451018_000 | computation | Reference Data From Materials Project: {formula:Ba2HoB2ClO6,spaceGroup:P2_1/m,id:mp-558195} |
| RD_876868185130_000 | computation | Reference Data From Materials Project: {formula:V2Cr3Sb3O16,spaceGroup:Cm,id:mp-773383} |
| RD_876895870567_000 | computation | Reference Data From Materials Project: {formula:NaCd3,spaceGroup:Fm-3m,id:mp-865077} |
| RD_876926512038_000 | computation | Reference Data From Materials Project: {formula:Tm2Mn3Si5,spaceGroup:P4/mnc,id:mp-505330} |
| RD_876943217884_000 | computation | Reference Data From Materials Project: {formula:NaLa2Ti2MnO9,spaceGroup:P1,id:mp-694960} |
| RD_876949658824_000 | computation | Reference Data From Materials Project: {formula:Tm4In(NiGe2)2,spaceGroup:C2/m,id:mp-13511} |
| RD_876956944881_000 | computation | Reference Data From Materials Project: {formula:Cr2AsC10ClO10,spaceGroup:P2_1/c,id:mp-705033} |
| RD_876980675541_000 | computation | Reference Data From Materials Project: {formula:Pr4Se3O4,spaceGroup:Cm2m,id:mp-30192} |
| RD_877011995077_000 | computation | Reference Data From Materials Project: {formula:SrCu2SnS4,spaceGroup:P3_121,id:mp-16988} |
| RD_877013099288_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Xe, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-570510) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_877018932911_000 | computation | Reference Data From Materials Project: {formula:Li2CuPO4,spaceGroup:Pmnb,id:mp-26695} |
| RD_877035676215_000 | computation | Reference Data From Materials Project: {formula:Ho(BC)2,spaceGroup:P4/mbm,id:mp-20410} |
| RD_877054021846_000 | computation | Reference Data From Materials Project: {formula:LiHoTl2,spaceGroup:Fm-3m,id:mp-862677} |
| RD_877056997461_000 | computation | Reference Data From Materials Project: {formula:Sb4PdC4(O2F11)2,spaceGroup:P2_1/c,id:mp-557661} |
| RD_877059733822_000 | computation | Reference Data From Materials Project: {formula:Li2CrCo3O8,spaceGroup:C2/m,id:mp-763185} |
| RD_877065782674_000 | computation | Reference Data From Materials Project: {formula:Ca2Mn3O8,spaceGroup:C2/m,id:mp-18893} |
| RD_877090027907_000 | computation | Reference Data From Materials Project: {formula:Rb2CdCl4,spaceGroup:I4/mmm,id:mp-29873} |
| RD_877124498343_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_877140121209_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (metal-carbide; C1Cr3, ICSD #617486). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_877144556211_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-773637} |
| RD_877148930118_000 | computation | Reference Data From Materials Project: {formula:La(BO2)3,spaceGroup:P2_1/c,id:mp-561154} |
| RD_877161050903_000 | computation | Reference Data From Materials Project: {formula:Ta4Te9I4O,spaceGroup:C2/c,id:mp-680836} |
| RD_877205912120_000 | computation | Reference Data From Materials Project: {formula:As5Pb3S10,spaceGroup:P2_1,id:mp-647590} |
| RD_877231160537_000 | computation | Reference Data From Materials Project: {formula:Th(MoO4)2,spaceGroup:P-6,id:mp-704488} |
| RD_877233475138_000 | computation | Reference Data From Materials Project: {formula:GdCo4B,spaceGroup:P6/mmm,id:mp-13268} |
| RD_877237559079_000 | computation | Reference Data From Materials Project: {formula:Li2V3O7,spaceGroup:P31c,id:mp-773375} |
| RD_877259651189_000 | computation | Reference Data From Materials Project: {formula:PaO,spaceGroup:Fm-3m,id:mp-2735} |
| RD_877298242425_000 | computation | Reference Data From Materials Project: {formula:CeIn7Pt2,spaceGroup:I4/mmm,id:mp-605867} |
| RD_877301531105_000 | computation | Reference Data From Materials Project: {formula:Li3Mo2(PO4)3,spaceGroup:C2/m,id:mp-540309} |
| RD_877323976748_000 | computation | Reference Data From Materials Project: {formula:MgGa2,spaceGroup:Pmcb,id:mp-567539} |
| RD_877328608301_000 | computation | Reference Data From Materials Project: {formula:CaC2S2(OF)6,spaceGroup:R-3,id:mp-39536} |
| RD_877339300507_000 | computation | Reference Data From Materials Project: {formula:Ba10Cu5O17,spaceGroup:P-1,id:mp-766417} |
| RD_877343965682_000 | computation | Reference Data From Materials Project: {formula:Ce3Co11B4,spaceGroup:P6/mmm,id:mp-13765} |
| RD_877349371117_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:R3m,id:mp-531793} |
| RD_877360377321_000 | computation | Reference Data From Materials Project: {formula:NdAl4Co,spaceGroup:Pmcm,id:mp-12896} |
| RD_877361123985_000 | computation | Reference Data From Materials Project: {formula:La3PbC,spaceGroup:Pm-3m,id:mp-10611} |
| RD_877361253026_000 | computation | Reference Data From Materials Project: {formula:Li3VS4,spaceGroup:F2dd,id:mp-768476} |
| RD_877368196062_000 | computation | Reference Data From Materials Project: {formula:TlCdRh2,spaceGroup:Fm-3m,id:mp-866188} |
| RD_877372603302_000 | computation | Reference Data From Materials Project: {formula:MgGa2,spaceGroup:P6_3/mmc,id:mp-30651} |
| RD_877382066586_000 | computation | Reference Data From Materials Project: {formula:FeS2,spaceGroup:Pa3,id:mp-226} |
| RD_877457415756_000 | computation | Reference Data From Materials Project: {formula:Li4VF6,spaceGroup:Cc,id:mp-868422} |
| RD_877461739758_000 | computation | Reference Data From Materials Project: {formula:BaMn4O8,spaceGroup:P-1,id:mp-767732} |
| RD_877470939987_000 | computation | Reference Data From Materials Project: {formula:Cs(FeAs)2,spaceGroup:I4/mmm,id:mp-28884} |
| RD_877475869501_000 | computation | Reference Data From Materials Project: {formula:Sr9Cr5O18,spaceGroup:Cmc2_1,id:mp-565416} |
| RD_877484127333_000 | computation | Reference Data From Materials Project: {formula:BaSbAu,spaceGroup:P6_3/mmc,id:mp-10769} |
| RD_877498971692_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:P1,id:mp-699364} |
| RD_877504819736_000 | computation | Reference Data From Materials Project: {formula:YbNdS3,spaceGroup:Cmcm,id:mp-560374} |
| RD_877507799485_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_877515881265_000 | computation | Reference Data From Materials Project: {formula:Mo3Pd2N,spaceGroup:P4_132,id:mp-542154} |
| RD_877516785266_000 | computation | Reference Data From Materials Project: {formula:P4PtF12,spaceGroup:I-43m,id:mp-555863} |
| RD_877529077582_000 | computation | Reference Data From Materials Project: {formula:VCo2Ge,spaceGroup:Fm-3m,id:mp-865465} |
| RD_877529554342_000 | computation | Reference Data From Materials Project: {formula:Sr3Li3La5O12,spaceGroup:Pm,id:mp-761869} |
| RD_877561853439_000 | computation | Reference Data From Materials Project: {formula:InHgW2,spaceGroup:Fm-3m,id:mp-631431} |
| RD_877580050237_000 | computation | Reference Data From Materials Project: {formula:InCuPO5,spaceGroup:Pmcn,id:mp-704617} |
| RD_877594327384_000 | computation | Reference Data From Materials Project: {formula:Li3VPCO7,spaceGroup:P1,id:mp-767879} |
| RD_877613691862_000 | computation | Reference Data From Materials Project: {formula:SrGd2Al2O7,spaceGroup:I4/mmm,id:mp-545404} |
| RD_877617517399_000 | computation | Reference Data From Materials Project: {formula:VRh3,spaceGroup:P6_3/mmc,id:mp-866161} |
| RD_877617609847_000 | computation | Reference Data From Materials Project: {formula:YbSr2NbO6,spaceGroup:P2_1/c,id:mp-10093} |
| RD_877620996461_000 | computation | Reference Data From Materials Project: {formula:H6Os5Pt2(CO)17,spaceGroup:P2_1/c,id:mp-720469} |
| RD_877624286725_000 | computation | Reference Data From Materials Project: {formula:Li2FePO5,spaceGroup:Pc,id:mp-767826} |
| RD_877627345970_000 | computation | Reference Data From Materials Project: {formula:MnPO4F,spaceGroup:P2_1/c,id:mp-868639} |
| RD_877627983655_000 | computation | Reference Data From Materials Project: {formula:Sr8Ga7,spaceGroup:P2_13,id:mp-30667} |
| RD_877648579920_000 | computation | Reference Data From Materials Project: {formula:Ca(Cu2P)2,spaceGroup:P4_2/mnm,id:mp-22295} |
| RD_877656634578_000 | computation | Reference Data From Materials Project: {formula:Li2Sn(H5O4)2,spaceGroup:P2_1/c,id:mp-703343} |
| RD_877690743964_000 | computation | Reference Data From Materials Project: {formula:Li3TiFe3O8,spaceGroup:R-3m,id:mp-769966} |
| RD_877692543725_000 | computation | Reference Data From Materials Project: {formula:ReSi,spaceGroup:P2_13,id:mp-7948} |
| RD_877693663249_000 | computation | Reference Data From Materials Project: {formula:PuGa3,spaceGroup:P6_3/mmc,id:mp-21349} |
| RD_877705530435_000 | computation | Reference Data From Materials Project: {formula:Tl2(SbO3)3,spaceGroup:Pn3,id:mp-30059} |
| RD_877707383898_000 | computation | Reference Data From Materials Project: {formula:TiMnSi2,spaceGroup:Pmcb,id:mp-21606} |
| RD_877710032972_000 | computation | Reference Data From Materials Project: {formula:Pm2O3,spaceGroup:P-3m1,id:mp-547622} |
| RD_877723376812_000 | computation | NU in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_877728592357_000 | computation | Reference Data From Materials Project: {formula:LiB5H2O9,spaceGroup:P2_1/c,id:mp-740714} |
| RD_877729168337_000 | computation | Reference Data From Materials Project: {formula:Ca9Zn4Sb9,spaceGroup:Pmcb,id:mp-21594} |
| RD_877740554047_000 | computation | Reference Data From Materials Project: {formula:K5NO4,spaceGroup:P1,id:mp-703272} |
| RD_877743710630_000 | computation | Reference Data From Materials Project: {formula:Y3InC,spaceGroup:Pm-3m,id:mp-19817} |
| RD_877756802185_000 | computation | Reference Data From Materials Project: {formula:NbCd3,spaceGroup:Pm-3m,id:mp-11309} |
| RD_877766937317_000 | computation | Reference Data From Materials Project: {formula:Eu2Re6S11,spaceGroup:R-3c,id:mp-572604} |
| RD_877771993285_000 | computation | Reference Data From Materials Project: {formula:NbSi2,spaceGroup:P6_422,id:mp-12104} |
| RD_877794270931_000 | computation | Reference Data From Materials Project: {formula:MgCu2,spaceGroup:Fd-3m,id:mp-1038} |
| RD_877799446506_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Nb2Cu3O16,spaceGroup:P1,id:mp-771452} |
| RD_877807052454_000 | computation | Reference Data From Materials Project: {formula:Lu4B3C4,spaceGroup:P-1,id:mp-567908} |
| RD_877842153518_000 | computation | Reference Data From Materials Project: {formula:Mn7Cr12O48,spaceGroup:P1,id:mp-774029} |
| RD_877852773358_000 | computation | Reference Data From Materials Project: {formula:Ti2FeS4,spaceGroup:C2/m,id:mp-9942} |
| RD_877852848187_000 | computation | Reference Data From Materials Project: {formula:Na2P2PdO7,spaceGroup:C2/c,id:mp-8989} |
| RD_877854813198_000 | computation | Reference Data From Materials Project: {formula:EuCrO3,spaceGroup:Pm-3m,id:mp-771930} |
| RD_877861185710_000 | computation | Reference Data From Materials Project: {formula:TbCd3,spaceGroup:Ccmm,id:mp-570403} |
| RD_877899409625_000 | computation | Reference Data From Materials Project: {formula:LiCrCSO7,spaceGroup:P2_1,id:mp-773160} |
| RD_877957983985_000 | computation | Reference Data From Materials Project: {formula:U4Ga12Fe,spaceGroup:Im-3m,id:mp-642477} |
| RD_877958611597_000 | computation | Reference Data From Materials Project: {formula:Pr3(ZnAs3)2,spaceGroup:P2_1/m,id:mp-685957} |
| RD_877981973488_000 | computation | Reference Data From Materials Project: {formula:MnAs2S4(NF6)4,spaceGroup:P2_1/c,id:mp-622136} |
| RD_878002267624_000 | computation | Reference Data From Materials Project: {formula:Zr5Al3,spaceGroup:P6_3/mcm,id:mp-2044} |
| RD_878016158984_000 | computation | Reference Data From Materials Project: {formula:KV12O30,spaceGroup:P6/mcc,id:mp-853245} |
| RD_878018621923_000 | computation | Reference Data From Materials Project: {formula:Li2FeBPO7,spaceGroup:P2_1/m,id:mp-778767} |
| RD_878020570969_000 | computation | Reference Data From Materials Project: {formula:BaNpO3,spaceGroup:Pm-3m,id:mp-8558} |
| RD_878031791949_000 | computation | Reference Data From Materials Project: {formula:ErTlO2,spaceGroup:R-3m,id:mp-754823} |
| RD_878033602025_000 | computation | Reference Data From Materials Project: {formula:H21OsC9NO7,spaceGroup:P2_1/c,id:mp-709068} |
| RD_878039820455_000 | computation | Reference Data From Materials Project: {formula:Dy2NiRu,spaceGroup:Fm-3m,id:mp-864917} |
| RD_878075666787_000 | computation | Reference Data From Materials Project: {formula:SrIn,spaceGroup:F2dd,id:mp-655461} |
| RD_878112258401_000 | computation | Reference Data From Materials Project: {formula:NaSrCrF6,spaceGroup:P2_1/c,id:mp-561262} |
| RD_878114965513_000 | computation | Reference Data From Materials Project: {formula:EuYO2,spaceGroup:R-3m,id:mp-769167} |
| RD_878124820611_000 | computation | Reference Data From Materials Project: {formula:MnNi(BiO3)2,spaceGroup:C2/c,id:mp-25020} |
| RD_878126661646_000 | computation | Reference Data From Materials Project: {formula:Hg3AsO4,spaceGroup:P2_1/c,id:mp-556339} |
| RD_878133702522_000 | computation | Reference Data From Materials Project: {formula:Ti3Os,spaceGroup:Fm-3m,id:mp-865899} |
| RD_878140775434_000 | computation | Reference Data From Materials Project: {formula:PdSe2,spaceGroup:Pbca,id:mp-2418} |
| RD_878144115845_000 | computation | Reference Data From Materials Project: {formula:Na3BiO4,spaceGroup:Cmmm,id:mp-752910} |
| RD_878148111964_000 | computation | AlMn in AFLOW crystal prototype AB_tP2_123_a_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_878170400179_000 | computation | Reference Data From Materials Project: {formula:KICl2,spaceGroup:P2_1/c,id:mp-628908} |
| RD_878171846600_000 | computation | Reference Data From Materials Project: {formula:HoIn5Rh,spaceGroup:P4/mmm,id:mp-12940} |
| RD_878172559914_000 | computation | Reference Data From Materials Project: {formula:Ho5Si3,spaceGroup:P6_3/mcm,id:mp-13236} |
| RD_878174187893_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_878185138584_000 | computation | Reference Data From Materials Project: {formula:MgO,spaceGroup:Fm-3m,id:mp-1265} |
| RD_878195697913_000 | computation | Reference Data From Materials Project: {formula:PuPt4,spaceGroup:Cmmm,id:mp-27659} |
| RD_878200301570_000 | computation | Reference Data From Materials Project: {formula:K2ZnCr4(HO4)4,spaceGroup:P-1,id:mp-743866} |
| RD_878239563351_000 | computation | Reference Data From Materials Project: {formula:LiEr2S2O8F3,spaceGroup:Pbna,id:mp-555002} |
| RD_878245691176_000 | computation | Reference Data From Materials Project: {formula:EuIn4,spaceGroup:C2/m,id:mp-638253} |
| RD_878246602963_000 | computation | Reference Data From Materials Project: {formula:NdMnPO,spaceGroup:P4/nmm,id:mp-25011} |
| RD_878248477087_000 | computation | Reference Data From Materials Project: {formula:LiBiP2O7,spaceGroup:P-1,id:mp-760637} |
| RD_878251597662_000 | computation | CaSi in AFLOW crystal prototype AB2_hR6_166_c_2c (CaSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_878286285249_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:P1,id:mp-850455} |
| RD_878303312611_000 | computation | Reference Data From Materials Project: {formula:CoP3H16N4O11,spaceGroup:P2_1/c,id:mp-744226} |
| RD_878305390875_000 | computation | Reference Data From Materials Project: {formula:V3Si,spaceGroup:Pm-3n,id:mp-2567} |
| RD_878314254403_000 | computation | Reference Data From Materials Project: {formula:Tm2SeO2,spaceGroup:P-3m1,id:mp-753920} |
| RD_878320762951_000 | computation | Reference Data From Materials Project: {formula:Be2NiPt,spaceGroup:Fm-3m,id:mp-866224} |
| RD_878345646418_000 | computation | Reference Data From Materials Project: {formula:TeI4,spaceGroup:I4_1/amd,id:mp-567914} |
| RD_878355519113_000 | computation | Reference Data From Materials Project: {formula:K3MoCl6,spaceGroup:P2_1/c,id:mp-27643} |
| RD_878363481323_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_878379944188_000 | computation | Reference Data From Materials Project: {formula:LaInCu2,spaceGroup:Fm-3m,id:mp-20491} |
| RD_878402281919_000 | computation | Reference Data From Materials Project: {formula:Sm,spaceGroup:P6_3/mmc,id:mp-69} |
| RD_878409069278_000 | computation | Reference Data From Materials Project: {formula:SrTeO3,spaceGroup:P-1,id:mp-667421} |
| RD_878425112177_000 | computation | Reference Data From Materials Project: {formula:HfPtPb,spaceGroup:F-43m,id:mp-961715} |
| RD_878429009659_000 | computation | Reference Data From Materials Project: {formula:Ba3In(BO2)9,spaceGroup:P6_3/m,id:mp-556038} |
| RD_878469942194_000 | computation | Reference Data From Materials Project: {formula:Al12W,spaceGroup:Im3,id:mp-11227} |
| RD_878472442657_000 | computation | Reference Data From Materials Project: {formula:CeCd11,spaceGroup:Pm-3m,id:mp-640089} |
| RD_878476718933_000 | computation | Reference Data From Materials Project: {formula:NaPrHg2,spaceGroup:Fm-3m,id:mp-865119} |
| RD_878484807297_000 | computation | FePt 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_878484930350_000 | computation | Reference Data From Materials Project: {formula:PCN2Cl3,spaceGroup:P2_1/c,id:mp-650336} |
| RD_878488635682_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:P-3m1,id:mp-764686} |
| RD_878491376430_000 | computation | Reference Data From Materials Project: {formula:V2Cu3H24(OF)12,spaceGroup:P-1,id:mp-541115} |
| RD_878500593502_000 | computation | Si in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_878517999538_000 | computation | Reference Data From Materials Project: {formula:YbBeF4,spaceGroup:P-1,id:mp-624483} |
| RD_878532739537_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2V3Sn3O16,spaceGroup:P1,id:mp-777427} |
| RD_878578102214_000 | computation | Reference Data From Materials Project: {formula:Rb3SbO3,spaceGroup:P2_13,id:mp-768232} |
| RD_878582560879_000 | computation | Reference Data From Materials Project: {formula:Dy4MgRh,spaceGroup:F-43m,id:mp-571208} |
| RD_878584754989_000 | computation | Reference Data From Materials Project: {formula:HoTlSe2,spaceGroup:R-3m,id:mp-569178} |
| RD_878587662161_000 | computation | Reference Data From Materials Project: {formula:CoPSe,spaceGroup:Pbca,id:mp-10368} |
| RD_878591427288_000 | computation | Reference Data From Materials Project: {formula:Nb2Tl4S11,spaceGroup:P-1,id:mp-17803} |
| RD_878594977392_000 | computation | Reference Data From Materials Project: {formula:LiCaBO3,spaceGroup:Pcab,id:mp-561237} |
| RD_878614454029_000 | computation | Reference Data From Materials Project: {formula:K2MoCl5O,spaceGroup:Pcmn,id:mp-565454} |
| RD_878632545206_000 | computation | Reference Data From Materials Project: {formula:Ge3N4,spaceGroup:I-43d,id:mp-571281} |
| RD_878665318777_000 | computation | Reference Data From Materials Project: {formula:V2Bi4O11,spaceGroup:C2,id:mp-767756} |
| RD_878668503880_000 | computation | Reference Data From Materials Project: {formula:CrS2,spaceGroup:C2/m,id:mp-28910} |
| RD_878678696011_000 | computation | Reference Data From Materials Project: {formula:Ni6OF11,spaceGroup:Pm,id:mp-776653} |
| RD_878690402355_000 | computation | Reference Data From Materials Project: {formula:AlN,spaceGroup:F-43m,id:mp-1700} |
| RD_878691658374_000 | computation | Reference Data From Materials Project: {formula:NaMgFe(SO4)3,spaceGroup:Cc,id:mp-690548} |
| RD_878705282915_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_878708783052_000 | computation | Reference Data From Materials Project: {formula:Tl6SeI4,spaceGroup:P4/mnc,id:mp-28517} |
| RD_878742066482_000 | computation | Reference Data From Materials Project: {formula:Rb2LiV(PO4)2,spaceGroup:P2_12_12_1,id:mp-763840} |
| RD_878743339132_000 | computation | Reference Data From Materials Project: {formula:Be2Cu,spaceGroup:Fd-3m,id:mp-2031} |
| RD_878749567223_000 | computation | Reference Data From Materials Project: {formula:V2(OF)3,spaceGroup:P1,id:mp-780597} |
| RD_878768923367_000 | computation | Reference Data From Materials Project: {formula:Zn(HO)2,spaceGroup:P-3m1,id:mp-625487} |
| RD_878785777447_000 | computation | Reference Data From Materials Project: {formula:In2Pt,spaceGroup:Fm-3m,id:mp-22682} |
| RD_878791833073_000 | computation | Reference Data From Materials Project: {formula:Y2MgSe4,spaceGroup:Fd-3m,id:mp-15803} |
| RD_878803669682_000 | computation | Reference Data From Materials Project: {formula:LiSiBiO4,spaceGroup:P2_1/c,id:mp-757219} |
| RD_878817434297_000 | computation | Reference Data From Materials Project: {formula:LiPrGe,spaceGroup:P-62m,id:mp-8481} |
| RD_878835741375_000 | computation | Reference Data From Materials Project: {formula:Na5SiP3,spaceGroup:P2_1/c,id:mp-5929} |
| RD_878837575014_000 | computation | Reference Data From Materials Project: {formula:SnWO4,spaceGroup:P2_13,id:mp-19608} |
| RD_878873037488_000 | computation | Reference Data From Materials Project: {formula:Sr5V3O12F,spaceGroup:P6_3/m,id:mp-704727} |
| RD_878906438008_000 | computation | Reference Data From Materials Project: {formula:NdS2,spaceGroup:P4/nmm,id:mp-7698} |
| RD_878916924826_000 | computation | Reference Data From Materials Project: {formula:Li8GeO6,spaceGroup:P6_3cm,id:mp-28548} |
| RD_878928507549_000 | computation | Reference Data From Materials Project: {formula:LiMo(PO4)2,spaceGroup:P2_1/c,id:mp-540038} |
| RD_878943408857_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_878951116467_000 | computation | Reference Data From Materials Project: {formula:DyAu,spaceGroup:Pm-3m,id:mp-11240} |
| RD_878958882155_000 | computation | Reference Data From Materials Project: {formula:LiSiBiO4,spaceGroup:P2_1/c,id:mp-863408} |
| RD_878978179144_000 | computation | Reference Data From Materials Project: {formula:B,spaceGroup:P1,id:mp-632401} |
| RD_878979442614_000 | computation | Reference Data From Materials Project: {formula:AcBiAu2,spaceGroup:Fm-3m,id:mp-866016} |
| RD_878986736584_000 | computation | Reference Data From Materials Project: {formula:Ag2H2IOF,spaceGroup:P2_1,id:mp-690687} |
| RD_879004918368_000 | computation | Reference Data From Materials Project: {formula:TeS7Cl2,spaceGroup:Pmnb,id:mp-672186} |
| RD_879005495958_000 | computation | Reference Data From Materials Project: {formula:Nb3Si,spaceGroup:Pm-3n,id:mp-10229} |
| RD_879021689382_000 | computation | Reference Data From Materials Project: {formula:Li3Nd2H6(N3O10)3,spaceGroup:P2_13,id:mp-723059} |
| RD_879029149997_000 | computation | Reference Data From Materials Project: {formula:K4TiO4,spaceGroup:P2_1/c,id:mp-769947} |
| RD_879034763143_000 | computation | Reference Data From Materials Project: {formula:LiMnBO4,spaceGroup:Pmnb,id:mp-769932} |
| RD_879068382626_000 | computation | Reference Data From Materials Project: {formula:Sc2CuAu,spaceGroup:Fm-3m,id:mp-867756} |
| RD_879069334469_000 | computation | Reference Data From Materials Project: {formula:LiVF3,spaceGroup:P6_3/mmc,id:mp-765851} |
| RD_879115294817_000 | computation | Reference Data From Materials Project: {formula:Al2SiO5,spaceGroup:P-1,id:mp-5065} |
| RD_879127224654_000 | computation | Reference Data From Materials Project: {formula:Li3CrClO4,spaceGroup:P4/nmm,id:mp-769773} |
| RD_879139907264_000 | computation | Reference Data From Materials Project: {formula:AgI,spaceGroup:Pm-3m,id:mp-22915} |
| RD_879141775008_000 | computation | Reference Data From Materials Project: {formula:Ga,spaceGroup:I-43d,id:mp-569423} |
| RD_879142041450_000 | computation | Reference Data From Materials Project: {formula:CrClO,spaceGroup:Pmmn,id:mp-24905} |
| RD_879156856723_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P2_13,id:mp-766761} |
| RD_879159615571_000 | computation | Reference Data From Materials Project: {formula:Ba5P3ClO12,spaceGroup:P6_3/m,id:mp-558349} |
| RD_879162363465_000 | computation | Reference Data From Materials Project: {formula:UPb3,spaceGroup:Pm-3m,id:mp-19762} |
| RD_879185216165_000 | computation | Reference Data From Materials Project: {formula:PrCd2,spaceGroup:P6/mmm,id:mp-2324} |
| RD_879233254031_000 | computation | Reference Data From Materials Project: {formula:Bi12PtCl12,spaceGroup:P1,id:mp-582988} |
| RD_879236450361_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_405663893280_000 and ClusterEnergyAndForces_6atom_Si__TE_405663893280_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_879256045955_000 | computation | Reference Data From Materials Project: {formula:LaNb2CuBrO7,spaceGroup:P4/mmm,id:mp-624909} |
| RD_879263584392_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3,spaceGroup:P1,id:mp-757800} |
| RD_879264179546_000 | computation | Reference Data From Materials Project: {formula:Co(PO3)4,spaceGroup:C2/c,id:mp-540264} |
| RD_879276032473_000 | computation | Reference Data From Materials Project: {formula:Er3Al3NiGe2,spaceGroup:P-62m,id:mp-12388} |
| RD_879293492080_000 | computation | Reference Data From Materials Project: {formula:LiFe2(CO3)4,spaceGroup:P1,id:mp-763524} |
| RD_879349408180_000 | computation | Reference Data From Materials Project: {formula:KMg(PO3)3,spaceGroup:P-6c2,id:mp-14058} |
| RD_879354809410_000 | computation | Reference Data From Materials Project: {formula:Li7Zr3Nb(TeO6)4,spaceGroup:P1,id:mp-695434} |
| RD_879385984130_000 | computation | Reference Data From Materials Project: {formula:CaNdMn2O6,spaceGroup:Pm,id:mp-743266} |
| RD_879403999188_000 | computation | Reference Data From Materials Project: {formula:Mo5(O4F)3,spaceGroup:P1,id:mp-705844} |
| RD_879417532963_000 | computation | Reference Data From Materials Project: {formula:KGdTe4,spaceGroup:P4/nbm,id:mp-542281} |
| RD_879436451597_000 | computation | Reference Data From Materials Project: {formula:NaDyO2,spaceGroup:I4_1/amd,id:mp-755883} |
| RD_879443498637_000 | computation | Reference Data From Materials Project: {formula:Ba3MgRu2O9,spaceGroup:P6_3/mmc,id:mp-6520} |
| RD_879449069908_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_867031989556_000 and ClusterEnergyAndForces_7atom_Si__TE_867031989556_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_879451515117_000 | computation | Reference Data From Materials Project: {formula:K2SiH4(NO)2,spaceGroup:P2_1/c,id:mp-697910} |
| RD_879459137665_000 | computation | Reference Data From Materials Project: {formula:LiErSe2,spaceGroup:R-3m,id:mp-15797} |
| RD_879490604627_000 | computation | Reference Data From Materials Project: {formula:TiCr2,spaceGroup:Fd-3m,id:mp-1425} |
| RD_879493559880_000 | computation | Reference Data From Materials Project: {formula:K9(Mo6S7)8,spaceGroup:P-3,id:mp-676601} |
| RD_879495714818_000 | computation | Reference Data From Materials Project: {formula:Li2Cu3F7,spaceGroup:Pmcb,id:mp-761893} |
| RD_879500497124_000 | computation | Reference Data From Materials Project: {formula:V3O5F,spaceGroup:P2/m,id:mp-777699} |
| RD_879501176314_000 | computation | Reference Data From Materials Project: {formula:Li2Bi2P2O9,spaceGroup:P2_1,id:mp-759784} |
| RD_879505021351_000 | computation | Reference Data From Materials Project: {formula:V6O7F5,spaceGroup:C2,id:mp-777692} |
| RD_879543092484_000 | computation | Reference Data From Materials Project: {formula:MgCuSb,spaceGroup:F-43m,id:mp-3522} |
| RD_879560648232_000 | computation | Reference Data From Materials Project: {formula:Er2Pt,spaceGroup:Pmnb,id:mp-30610} |
| RD_879564044910_000 | computation | Reference Data From Materials Project: {formula:VOF3,spaceGroup:P2_1/c,id:mp-764252} |
| RD_879565790958_000 | computation | Reference Data From Materials Project: {formula:CoN,spaceGroup:F-43m,id:mp-448} |
| RD_879603141796_000 | computation | Reference Data From Materials Project: {formula:BaMnGaF7,spaceGroup:C2/c,id:mp-622203} |
| RD_879608305401_000 | computation | Reference Data From Materials Project: {formula:YbSeO3F,spaceGroup:P2_1/c,id:mp-553963} |
| RD_879623614320_000 | computation | Reference Data From Materials Project: {formula:NaPrTl2,spaceGroup:Fm-3m,id:mp-865112} |
| RD_879642714144_000 | computation | Reference Data From Materials Project: {formula:ScSn2,spaceGroup:I4_1/amd,id:mp-2398} |
| RD_879701515113_000 | computation | Reference Data From Materials Project: {formula:Ho4NiB14,spaceGroup:P4/mnc,id:mp-505720} |
| RD_879715131583_000 | computation | Reference Data From Materials Project: {formula:EuRbS2,spaceGroup:R-3m,id:mp-20584} |
| RD_879731076476_000 | computation | Reference Data From Materials Project: {formula:V6PbO11,spaceGroup:P6_3/mmc,id:mp-25790} |
| RD_879735221721_000 | computation | Reference Data From Materials Project: {formula:Ca7Sn6,spaceGroup:Pnam,id:mp-31394} |
| RD_879741148165_000 | computation | Reference Data From Materials Project: {formula:B5H6Br,spaceGroup:P2_1/c,id:mp-30977} |
| RD_879758312351_000 | computation | Reference Data From Materials Project: {formula:GdC2,spaceGroup:I4/mmm,id:mp-12765} |
| RD_879761782526_000 | computation | Reference Data From Materials Project: {formula:KSb2,spaceGroup:C2/m,id:mp-29055} |
| RD_879762974251_000 | computation | Reference Data From Materials Project: {formula:ScSbRu2,spaceGroup:Fm-3m,id:mp-862561} |
| RD_879766356608_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_082718577274_000 and ClusterEnergyAndForces_4atom_Si__TE_082718577274_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_879778206703_000 | computation | Reference Data From Materials Project: {formula:NbZnCo2,spaceGroup:Fm-3m,id:mp-864857} |
| RD_879778880676_000 | computation | Reference Data From Materials Project: {formula:KS2N(O2F)2,spaceGroup:Pcab,id:mp-652068} |
| RD_879782695093_000 | computation | Reference Data From Materials Project: {formula:BaCa2I6,spaceGroup:P321,id:mp-766313} |
| RD_879784980208_000 | computation | LaO in AFLOW crystal prototype A2B3_cI80_206_ad_e (N2Zn3, ICSD #84918). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_879794108352_000 | computation | Reference Data From Materials Project: {formula:CdH10C3NCl3,spaceGroup:Pbnm,id:mp-867946} |
| RD_879799875367_000 | computation | Reference Data From Materials Project: {formula:K3AlP2,spaceGroup:P-1,id:mp-541684} |
| RD_879814050399_000 | computation | Reference Data From Materials Project: {formula:K3V3(AsO7)2,spaceGroup:Pnam,id:mp-567009} |
| RD_879826312950_000 | computation | Reference Data From Materials Project: {formula:ErInNi,spaceGroup:P-62m,id:mp-31427} |
| RD_879830889607_000 | computation | Reference Data From Materials Project: {formula:LiMnCo3O8,spaceGroup:C2/m,id:mp-777603} |
| RD_879862980344_000 | computation | Reference Data From Materials Project: {formula:TmF3,spaceGroup:I4/mmm,id:mp-865194} |
| RD_879865416538_000 | computation | Reference Data From Materials Project: {formula:LiYSn,spaceGroup:P6_3mc,id:mp-504790} |
| RD_879875369606_000 | computation | Reference Data From Materials Project: {formula:Ho3TlC,spaceGroup:Pm-3m,id:mp-20978} |
| RD_879875805855_000 | computation | Reference Data From Materials Project: {formula:Sc2Cr4Si5,spaceGroup:Imcb,id:mp-17334} |
| RD_879881364125_000 | computation | Reference Data From Materials Project: {formula:Sc2RuRh,spaceGroup:Fm-3m,id:mp-862372} |
| RD_879895922281_000 | computation | Reference Data From Materials Project: {formula:W5(O2F11)2,spaceGroup:P-1,id:mp-765429} |
| RD_879918863600_000 | computation | Reference Data From Materials Project: {formula:InP,spaceGroup:F-43m,id:mp-20351} |
| RD_879920877385_000 | computation | Reference Data From Materials Project: {formula:Ca2FeWO6,spaceGroup:R-3m,id:mp-619611} |
| RD_879952786355_000 | computation | Reference Data From Materials Project: {formula:Tl3AgI5,spaceGroup:P-62c,id:mp-28043} |
| RD_879961072513_000 | computation | Reference Data From Materials Project: {formula:Mg2B2O5,spaceGroup:P-1,id:mp-5547} |
| RD_879962930455_000 | computation | Reference Data From Materials Project: {formula:Sr2Li2Nb4O13,spaceGroup:I4/mmm,id:mp-753864} |
| RD_879968094190_000 | computation | Reference Data From Materials Project: {formula:HoPH5CO7,spaceGroup:P-1,id:mp-557828} |
| RD_880000353962_000 | computation | Reference Data From Materials Project: {formula:LiGa2Pd,spaceGroup:Fm-3m,id:mp-5159} |
| RD_880011128204_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_363465811294_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_363465811294_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_880014541276_000 | computation | Reference Data From Materials Project: {formula:LaCoTc2,spaceGroup:Fm-3m,id:mp-631633} |
| RD_880035592809_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)4,spaceGroup:P2_1,id:mp-757047} |
| RD_880035988230_000 | computation | Reference Data From Materials Project: {formula:Sr2NiWO6,spaceGroup:Fm-3m,id:mp-19400} |
| RD_880057703513_000 | computation | Reference Data From Materials Project: {formula:Co7P6(HO6)4,spaceGroup:P-1,id:mp-505026} |
| RD_880065996038_000 | computation | Reference Data From Materials Project: {formula:HgPd,spaceGroup:P4/mmm,id:mp-2685} |
| RD_880084828259_000 | computation | Reference Data From Materials Project: {formula:Nd2Si2O7,spaceGroup:P2_12_12_1,id:mp-556771} |
| RD_880101045189_000 | computation | Reference Data From Materials Project: {formula:MnTeO4,spaceGroup:P2/m,id:mp-773462} |
| RD_880118700899_000 | computation | Reference Data From Materials Project: {formula:Li2FePO5,spaceGroup:P4/nmm,id:mp-761481} |
| RD_880132563553_000 | computation | Reference Data From Materials Project: {formula:Na2LiMnPCO7,spaceGroup:P1,id:mp-773686} |
| RD_880142744772_000 | computation | Reference Data From Materials Project: {formula:Cs3(FeS2)2,spaceGroup:Pnma,id:mp-667308} |
| RD_880155174290_000 | computation | Reference Data From Materials Project: {formula:LiCd2Au,spaceGroup:Fm-3m,id:mp-867160} |
| RD_880169071487_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:R3m,id:mp-11713} |
| RD_880197542748_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cr(PO4)4,spaceGroup:Pm,id:mp-767307} |
| RD_880216523151_000 | computation | Reference Data From Materials Project: {formula:LiNi9S10,spaceGroup:P2_1/c,id:mp-676685} |
| RD_880250465518_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P1,id:mp-850161} |
| RD_880260505753_000 | computation | InN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_880275943634_000 | computation | Reference Data From Materials Project: {formula:Ti3Hg,spaceGroup:Pm-3m,id:mp-2560} |
| RD_880297342857_000 | computation | Reference Data From Materials Project: {formula:Li3TiMn3O8,spaceGroup:P-1,id:mp-763628} |
| RD_880307574285_000 | computation | Reference Data From Materials Project: {formula:Fe5(OF4)2,spaceGroup:P-1,id:mp-779172} |
| RD_880312714962_000 | computation | Reference Data From Materials Project: {formula:K3Zn2F7,spaceGroup:I4/mmm,id:mp-3125} |
| RD_880313716437_000 | computation | Reference Data From Materials Project: {formula:Fe4Te2MoC14(SO7)2,spaceGroup:Pbn2_1,id:mp-683793} |
| RD_880318944206_000 | computation | Reference Data From Materials Project: {formula:AlRu,spaceGroup:Pm-3m,id:mp-542569} |
| RD_880335688372_000 | computation | Vacancy Diffusion Properties from DFT Calculation: He, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-614456) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_880336834263_000 | computation | Reference Data From Materials Project: {formula:TiRh3,spaceGroup:Pm-3m,id:mp-1152} |
| RD_880353275685_000 | computation | Reference Data From Materials Project: {formula:ZrSnIr,spaceGroup:P-62m,id:mp-20935} |
| RD_880373395218_000 | computation | Reference Data From Materials Project: {formula:YMgTl,spaceGroup:F-43m,id:mp-962061} |
| RD_880380965555_000 | computation | Reference Data From Materials Project: {formula:Li4ScFe3(SiO3)8,spaceGroup:P1,id:mp-767448} |
| RD_880381591452_000 | computation | Reference Data From Materials Project: {formula:ScTc3,spaceGroup:Fm-3m,id:mp-867262} |
| RD_880389620151_000 | computation | Reference Data From Materials Project: {formula:TbInPt,spaceGroup:P-62m,id:mp-567413} |
| RD_880397771634_000 | computation | Reference Data From Materials Project: {formula:Pb3SO6,spaceGroup:P2_1/m,id:mp-22023} |
| RD_880453123836_000 | computation | Reference Data From Materials Project: {formula:CaAcHg2,spaceGroup:Fm-3m,id:mp-865173} |
| RD_880455564877_000 | computation | Reference Data From Materials Project: {formula:ErCo(CN)6,spaceGroup:P6_3/mmc,id:mp-6185} |
| RD_880460439693_000 | computation | Reference Data From Materials Project: {formula:Rb2U2Mo3O16,spaceGroup:Pc2_1n,id:mp-687091} |
| RD_880467735758_000 | computation | Reference Data From Materials Project: {formula:LiV2(SiO4)2,spaceGroup:Cm,id:mp-762820} |
| RD_880479845349_000 | computation | Reference Data From Materials Project: {formula:Sr3Mg(SiO4)2,spaceGroup:C2/c,id:mp-554641} |
| RD_880494522672_000 | computation | Reference Data From Materials Project: {formula:SmCdAu2,spaceGroup:Fm-3m,id:mp-867882} |
| RD_880516254423_000 | computation | CMn 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_880518232162_000 | computation | Reference Data From Materials Project: {formula:SiHg3(SF3)2,spaceGroup:P-3m1,id:mp-555194} |
| RD_880531244396_000 | computation | Reference Data From Materials Project: {formula:Ti17(NO4)6,spaceGroup:P2_1/m,id:mp-779727} |
| RD_880547737169_000 | computation | Reference Data From Materials Project: {formula:WOF4,spaceGroup:Pca2_1,id:mp-764238} |