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_396412726756_000 | computation | Reference Data From Materials Project: {formula:SrLaMnMoO6,spaceGroup:Pc,id:mp-690552} |
| RD_396418724440_000 | computation | Reference Data From Materials Project: {formula:V2MoO8,spaceGroup:C2/m,id:mp-540846} |
| RD_396421095540_000 | computation | Reference Data From Materials Project: {formula:CeF3,spaceGroup:P6_322,id:mp-22070} |
| RD_396421695695_000 | computation | Reference Data From Materials Project: {formula:TiTlPO5,spaceGroup:Pcnn,id:mp-559607} |
| RD_396450311810_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_396473116204_000 | computation | Reference Data From Materials Project: {formula:Ag8GeTe6,spaceGroup:P1,id:mp-676168} |
| RD_396473288521_000 | computation | Reference Data From Materials Project: {formula:K4Gd2C3O9F4,spaceGroup:P2_1,id:mp-42089} |
| RD_396482892088_000 | computation | Mg 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_396503151585_000 | computation | FeTi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_396509384404_000 | computation | Reference Data From Materials Project: {formula:Pr2SeO2,spaceGroup:P-3m1,id:mp-4764} |
| RD_396517050007_000 | computation | Reference Data From Materials Project: {formula:Sb5O7F,spaceGroup:P-1,id:mp-757173} |
| RD_396520048088_000 | computation | BN 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': 0} |
| RD_396521258201_000 | computation | Reference Data From Materials Project: {formula:Na4Fe6O13,spaceGroup:I2cb,id:mp-781012} |
| RD_396522013222_000 | computation | Reference Data From Materials Project: {formula:Ba2Fe3P6HO22,spaceGroup:P-1,id:mp-735530} |
| RD_396523996463_000 | computation | Reference Data From Materials Project: {formula:CsK5Ru2O9,spaceGroup:Pmcn,id:mp-654335} |
| RD_396530445231_000 | computation | Reference Data From Materials Project: {formula:Rb6Te3P6(H13O20)2,spaceGroup:P-1,id:mp-707406} |
| RD_396581359465_000 | computation | Reference Data From Materials Project: {formula:Mn3Si,spaceGroup:Fm-3m,id:mp-20211} |
| RD_396586397465_000 | computation | Reference Data From Materials Project: {formula:K,spaceGroup:P6_3/mmc,id:mp-604318} |
| RD_396600636215_000 | computation | Reference Data From Materials Project: {formula:NaHO,spaceGroup:Cm,id:mp-626506} |
| RD_396602527983_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-766625} |
| RD_396620154057_000 | computation | Reference Data From Materials Project: {formula:AlCuO3,spaceGroup:P2_1/c,id:mp-776172} |
| RD_396625168745_000 | computation | Reference Data From Materials Project: {formula:Fe4C,spaceGroup:P-43m,id:mp-1246} |
| RD_396626799740_000 | computation | Reference Data From Materials Project: {formula:BaSi2(NO)2,spaceGroup:Pnab,id:mp-6764} |
| RD_396635116783_000 | computation | Reference Data From Materials Project: {formula:Ti2GaC,spaceGroup:P6_3/mmc,id:mp-12537} |
| RD_396651757231_000 | computation | Reference Data From Materials Project: {formula:KGdS2,spaceGroup:R-3m,id:mp-15784} |
| RD_396669413011_000 | computation | Reference Data From Materials Project: {formula:LaH6(ClO3)3,spaceGroup:P-62c,id:mp-554650} |
| RD_396686250734_000 | computation | Reference Data From Materials Project: {formula:Si3PH9,spaceGroup:P2_1/c,id:mp-28842} |
| RD_396686870228_000 | computation | Reference Data From Materials Project: {formula:LiVPO4,spaceGroup:P-1,id:mp-761321} |
| RD_396749838197_000 | computation | Reference Data From Materials Project: {formula:TaMnAs,spaceGroup:F-43m,id:mp-961654} |
| RD_396759223048_000 | computation | Reference Data From Materials Project: {formula:Cs3TaS4,spaceGroup:Pnam,id:mp-17054} |
| RD_396765590296_000 | computation | Reference Data From Materials Project: {formula:Ho4Sb3,spaceGroup:I-43d,id:mp-2124} |
| RD_396778346263_000 | computation | Reference Data From Materials Project: {formula:CsH7O4,spaceGroup:P2_1/c,id:mp-28204} |
| RD_396791024487_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_396821804617_000 | computation | Reference Data From Materials Project: {formula:Na4Ni2C4SO16,spaceGroup:Fddd,id:mp-850975} |
| RD_396824778525_000 | computation | Reference Data From Materials Project: {formula:Na3SiNiCO7,spaceGroup:P2_1/m,id:mp-771448} |
| RD_396846785996_000 | computation | Reference Data From Materials Project: {formula:La2Ga12Pd,spaceGroup:P4/nbm,id:mp-638226} |
| RD_396858480455_000 | computation | Reference Data From Materials Project: {formula:BaCuAs,spaceGroup:P6_3/mmc,id:mp-9898} |
| RD_396866087144_000 | computation | Reference Data From Materials Project: {formula:Co2NiO6,spaceGroup:Ccme,id:mp-761554} |
| RD_396873238747_000 | computation | Reference Data From Materials Project: {formula:CdTe,spaceGroup:P3_121,id:mp-1492} |
| RD_396876395897_000 | computation | Reference Data From Materials Project: {formula:Mn3CuNi2(PO4)6,spaceGroup:R3,id:mp-773677} |
| RD_396887635317_000 | computation | Reference Data From Materials Project: {formula:Tl3PbBr5,spaceGroup:P4_1,id:mp-570753} |
| RD_396935751022_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3SbO8,spaceGroup:P6_3mc,id:mp-774449} |
| RD_396937801291_000 | computation | Reference Data From Materials Project: {formula:Na3CrBAsO7,spaceGroup:P2_1/m,id:mp-772378} |
| RD_396945398429_000 | computation | Reference Data From Materials Project: {formula:NaMn(PO3)3,spaceGroup:P2_12_12_1,id:mp-764162} |
| RD_396962119842_000 | computation | Reference Data From Materials Project: {formula:K2Ce(NO3)6,spaceGroup:P2_1/c,id:mp-561127} |
| RD_396963851495_000 | computation | Reference Data From Materials Project: {formula:Tb3Rb2Li14O14,spaceGroup:Immm,id:mp-556675} |
| RD_396966312770_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:P2_1/c,id:mp-766954} |
| RD_396972766432_000 | computation | Reference Data From Materials Project: {formula:ErB4,spaceGroup:P4/mbm,id:mp-2847} |
| RD_396979657536_000 | computation | Reference Data From Materials Project: {formula:Li2FeO2,spaceGroup:Immm,id:mp-774096} |
| RD_396989278871_000 | computation | Reference Data From Materials Project: {formula:Fe6O5F7,spaceGroup:P1,id:mp-778582} |
| RD_397023368871_000 | computation | Reference Data From Materials Project: {formula:LiLu2Os,spaceGroup:Fm-3m,id:mp-861963} |
| RD_397028503635_000 | computation | Reference Data From Materials Project: {formula:InCu2,spaceGroup:P6_3/mmc,id:mp-12118} |
| RD_397033795178_000 | computation | Reference Data From Materials Project: {formula:Y6IrI10,spaceGroup:P-1,id:mp-28864} |
| RD_397036314721_000 | computation | Reference Data From Materials Project: {formula:Ti3SnC2,spaceGroup:P6_3/mmc,id:mp-21023} |
| RD_397039874653_000 | computation | Reference Data From Materials Project: {formula:K4Mn(AsS4)2,spaceGroup:P2/c,id:mp-560965} |
| RD_397043482458_000 | computation | Reference Data From Materials Project: {formula:K2Mo4O13,spaceGroup:Pbca,id:mp-637680} |
| RD_397053447321_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-775382} |
| RD_397068321579_000 | computation | Reference Data From Materials Project: {formula:Pr2HgPb,spaceGroup:Fm-3m,id:mp-861498} |
| RD_397073398934_000 | computation | Reference Data From Materials Project: {formula:LiIn3,spaceGroup:Pm-3m,id:mp-867161} |
| RD_397077992470_000 | computation | AlNb in AFLOW crystal prototype AB2_tP30_136_ai_fij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_397085370925_000 | computation | Reference Data From Materials Project: {formula:KBePO4,spaceGroup:P2_1nb,id:mp-7324} |
| RD_397117461571_000 | computation | Reference Data From Materials Project: {formula:Ac3Sn,spaceGroup:Pm-3m,id:mp-861939} |
| RD_397120472667_000 | computation | Reference Data From Materials Project: {formula:SrTiSi2O7,spaceGroup:Ccmm,id:mp-559208} |
| RD_397146663186_000 | computation | Reference Data From Materials Project: {formula:BaYSi4N7,spaceGroup:P6_3mc,id:mp-11670} |
| RD_397174018443_000 | computation | Reference Data From Materials Project: {formula:BiP2O7,spaceGroup:P2_1/c,id:mp-672981} |
| RD_397174739133_000 | computation | Reference Data From Materials Project: {formula:LuCuS2,spaceGroup:Pmcn,id:mp-12457} |
| RD_397207082431_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_397209049242_000 | computation | Reference Data From Materials Project: {formula:NaCSN,spaceGroup:Pmcn,id:mp-6633} |
| RD_397230190371_000 | computation | Reference Data From Materials Project: {formula:LiMgBi,spaceGroup:F-43m,id:mp-570213} |
| RD_397246873415_000 | computation | Reference Data From Materials Project: {formula:P3H18OsC6(SO)6,spaceGroup:C2/c,id:mp-698354} |
| RD_397250094907_000 | computation | Reference Data From Materials Project: {formula:CrSbO4,spaceGroup:I-4m2,id:mp-774153} |
| RD_397270910016_000 | computation | Reference Data From Materials Project: {formula:K3Nd(PO4)2,spaceGroup:P2_1/m,id:mp-17187} |
| RD_397285208142_000 | computation | BC in AFLOW crystal prototype AB5_tI24_141_a_b2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_397289112800_000 | computation | Reference Data From Materials Project: {formula:LiCdPd2,spaceGroup:Fm-3m,id:mp-867924} |
| RD_397307806701_000 | computation | Reference Data From Materials Project: {formula:NaHO,spaceGroup:P2_1/m,id:mp-23940} |
| RD_397365387825_000 | computation | Reference Data From Materials Project: {formula:Na3MoH6(CO2)6,spaceGroup:Pbnb,id:mp-579529} |
| RD_397369733921_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3NiO8,spaceGroup:P6_3mc,id:mp-773779} |
| RD_397389298132_000 | computation | Reference Data From Materials Project: {formula:LaNi2,spaceGroup:Fd-3m,id:mp-2708} |
| RD_397395474780_000 | computation | Reference Data From Materials Project: {formula:Eu2Al4O9,spaceGroup:Pbam,id:mp-771815} |
| RD_397403810271_000 | computation | OSi in AFLOW crystal prototype A2B_tP48_125_ijlm_n. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_397406161133_000 | computation | Reference Data From Materials Project: {formula:Li3Nb6O11,spaceGroup:P-3m1,id:mp-756137} |
| RD_397412838514_000 | computation | Reference Data From Materials Project: {formula:Cu3Sn,spaceGroup:Fm-3m,id:mp-838} |
| RD_397423334063_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_397428052303_000 | computation | Reference Data From Materials Project: {formula:Ta2CS2,spaceGroup:R-3m,id:mp-7814} |
| RD_397434249536_000 | computation | Reference Data From Materials Project: {formula:Sr3ScNiO6,spaceGroup:R-3c,id:mp-19634} |
| RD_397442272484_000 | computation | Reference Data From Materials Project: {formula:Li11(FeO3)4,spaceGroup:Pm,id:mp-849463} |
| RD_397446836536_000 | computation | Reference Data From Materials Project: {formula:SmSe,spaceGroup:P6_3mc,id:mp-10643} |
| RD_397448550079_000 | computation | Reference Data From Materials Project: {formula:Sr3BiN,spaceGroup:Pm-3m,id:mp-570008} |
| RD_397456400771_000 | computation | Reference Data From Materials Project: {formula:MgSc,spaceGroup:Pm-3m,id:mp-1174} |
| RD_397464676451_000 | computation | Reference Data From Materials Project: {formula:Cs2LiMn(CN)6,spaceGroup:Fm-3m,id:mp-6854} |
| RD_397480689050_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_397500907871_000 | computation | Reference Data From Materials Project: {formula:ZnRh,spaceGroup:Pm-3m,id:mp-6938} |
| RD_397505609890_000 | computation | Reference Data From Materials Project: {formula:Si3(Cl4O)2,spaceGroup:Pbnm,id:mp-30224} |
| RD_397507091139_000 | computation | Reference Data From Materials Project: {formula:Ba(AsRu)2,spaceGroup:I4/mmm,id:mp-4109} |
| RD_397549795036_000 | computation | Reference Data From Materials Project: {formula:AgHg2NO5,spaceGroup:Pnma,id:mp-560443} |
| RD_397551195222_000 | computation | Reference Data From Materials Project: {formula:Li3Tl,spaceGroup:Fm-3m,id:mp-7396} |
| RD_397577463380_000 | computation | Reference Data From Materials Project: {formula:Ti3Sb,spaceGroup:Pm-3n,id:mp-1412} |
| RD_397584704738_000 | computation | Reference Data From Materials Project: {formula:H22RuN7(ClO2)4,spaceGroup:Cm,id:mp-695295} |
| RD_397591357506_000 | computation | Reference Data From Materials Project: {formula:YTi2CdO6F,spaceGroup:Imcm,id:mp-686765} |
| RD_397596288651_000 | computation | Reference Data From Materials Project: {formula:Na15Pb4,spaceGroup:I-43d,id:mp-21895} |
| RD_397625114361_000 | computation | Reference Data From Materials Project: {formula:Mn3CoO8,spaceGroup:R-3m,id:mp-772359} |
| RD_397670091862_000 | computation | Reference Data From Materials Project: {formula:BH9(CO)3,spaceGroup:P6_3/m,id:mp-558506} |
| RD_397673094236_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P1,id:mp-850165} |
| RD_397697578752_000 | computation | Reference Data From Materials Project: {formula:Hg4Pt,spaceGroup:Im-3m,id:mp-936} |
| RD_397707365805_000 | computation | Reference Data From Materials Project: {formula:Fe(PS3)2,spaceGroup:C2,id:mp-753614} |
| RD_397707443454_000 | computation | Reference Data From Materials Project: {formula:Li3VF7,spaceGroup:R3m,id:mp-765182} |
| RD_397708977761_000 | computation | Reference Data From Materials Project: {formula:Ho2V2O7,spaceGroup:C2/m,id:mp-769888} |
| RD_397750439152_000 | computation | Reference Data From Materials Project: {formula:GdCu,spaceGroup:Pm-3m,id:mp-614455} |
| RD_397759619850_000 | computation | Reference Data From Materials Project: {formula:Rb2LiC3S3(OF)9,spaceGroup:P2_1/c,id:mp-555189} |
| RD_397760737009_000 | computation | Reference Data From Materials Project: {formula:SmInRh2,spaceGroup:Fm-3m,id:mp-867978} |
| RD_397794793879_000 | computation | Reference Data From Materials Project: {formula:LiCo2OF5,spaceGroup:P1,id:mp-780688} |
| RD_397804245049_000 | computation | Reference Data From Materials Project: {formula:Tl4HgI6,spaceGroup:P4/mnc,id:mp-27375} |
| RD_397804705279_000 | computation | Reference Data From Materials Project: {formula:CdAu3,spaceGroup:Pm-3m,id:mp-1264} |
| RD_397820292475_000 | computation | Reference Data From Materials Project: {formula:H9C3N3O2,spaceGroup:P2_12_12_1,id:mp-556151} |
| RD_397829470637_000 | computation | Reference Data From Materials Project: {formula:Ce2SeO2,spaceGroup:I4/mmm,id:mp-754998} |
| RD_397847809351_000 | computation | Reference Data From Materials Project: {formula:Cs2NaAl(PO4)2,spaceGroup:P2_1/c,id:mp-581862} |
| RD_397860904105_000 | computation | Reference Data From Materials Project: {formula:Bi2PbS4,spaceGroup:Pmnb,id:mp-641924} |
| RD_397862536421_000 | computation | Reference Data From Materials Project: {formula:Ni2(PO3)5,spaceGroup:P2/c,id:mp-704988} |
| RD_397886375732_000 | computation | Reference Data From Materials Project: {formula:MgSiO3,spaceGroup:R-3,id:mp-5924} |
| RD_397897704688_000 | computation | Reference Data From Materials Project: {formula:Na2BiO3,spaceGroup:C2/c,id:mp-759968} |
| RD_397899060842_000 | computation | Reference Data From Materials Project: {formula:Cs2HgI4,spaceGroup:P2_1,id:mp-567594} |
| RD_397927084271_000 | computation | Reference Data From Materials Project: {formula:MgAu3,spaceGroup:Cmcm,id:mp-570017} |
| RD_397943223498_000 | computation | Reference Data From Materials Project: {formula:Sm2C3,spaceGroup:I-43d,id:mp-569335} |
| RD_397948323261_000 | computation | Reference Data From Materials Project: {formula:Co5(P3O11)2,spaceGroup:P2_1/c,id:mp-31617} |
| RD_397974913886_000 | computation | Reference Data From Materials Project: {formula:La3ScBeS7,spaceGroup:P6_3,id:mp-866696} |
| RD_397982221869_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I4/mmm,id:mp-639511} |
| RD_397985518798_000 | computation | Reference Data From Materials Project: {formula:Li13Mn3Nb2O16,spaceGroup:Cm,id:mp-764234} |
| RD_397997799665_000 | computation | Reference Data From Materials Project: {formula:Ba3SiO5,spaceGroup:I4/mcm,id:mp-7765} |
| RD_398009194817_000 | computation | Reference Data From Materials Project: {formula:Sc,spaceGroup:P6_122,id:mp-601273} |
| RD_398042257344_000 | computation | Reference Data From Materials Project: {formula:Ge19(AsI)4,spaceGroup:P-43n,id:mp-27626} |
| RD_398045944110_000 | computation | Reference Data From Materials Project: {formula:La2Ti3O9,spaceGroup:P-1,id:mp-769720} |
| RD_398048978803_000 | computation | Reference Data From Materials Project: {formula:CsLi5(BO3)2,spaceGroup:C2/c,id:mp-555082} |
| RD_398063189136_000 | computation | Reference Data From Materials Project: {formula:Ca(MnAs)2,spaceGroup:P-3m1,id:mp-5498} |
| RD_398065475905_000 | computation | Reference Data From Materials Project: {formula:YbNbRu2,spaceGroup:Fm-3m,id:mp-865857} |
| RD_398080742783_000 | computation | Reference Data From Materials Project: {formula:PbS,spaceGroup:C2,id:mp-561320} |
| RD_398104019784_000 | computation | Reference Data From Materials Project: {formula:Li4MnNi5O12,spaceGroup:C2,id:mp-779228} |
| RD_398122191737_000 | computation | Fe in AFLOW crystal prototype A_tP1_123_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_398129356515_000 | computation | SiTi in AFLOW crystal prototype A2B_tI6_139_e_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_398131529292_000 | computation | Reference Data From Materials Project: {formula:Li2FeP2O7,spaceGroup:P-1,id:mp-695805} |
| RD_398164843399_000 | computation | Reference Data From Materials Project: {formula:V2FeO4,spaceGroup:Fd-3m,id:mp-510496} |
| RD_398189818206_000 | computation | Reference Data From Materials Project: {formula:K2Te2Pt,spaceGroup:Immm,id:mp-8623} |
| RD_398224002567_000 | computation | Reference Data From Materials Project: {formula:Gd2Mo5O18,spaceGroup:Pnab,id:mp-704238} |
| RD_398224178796_000 | computation | Reference Data From Materials Project: {formula:Rb2MnSe2,spaceGroup:Imcb,id:mp-8717} |
| RD_398249135877_000 | computation | Reference Data From Materials Project: {formula:ErAl3Ni2,spaceGroup:P6/mmm,id:mp-13490} |
| RD_398271611858_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-779409} |
| RD_398271626981_000 | computation | Reference Data From Materials Project: {formula:NaTeAu,spaceGroup:P6_3/mmc,id:mp-9264} |
| RD_398274025016_000 | computation | Reference Data From Materials Project: {formula:SmTl,spaceGroup:Pm-3m,id:mp-11568} |
| RD_398283117598_000 | computation | Reference Data From Materials Project: {formula:ScSiNi,spaceGroup:Pmnb,id:mp-22426} |
| RD_398296920590_000 | computation | Reference Data From Materials Project: {formula:Mn3(CuBi)4,spaceGroup:Fm-3m,id:mp-30450} |
| RD_398311929561_000 | computation | Reference Data From Materials Project: {formula:Li15Ge4,spaceGroup:I-43d,id:mp-1777} |
| RD_398313303156_000 | computation | Reference Data From Materials Project: {formula:MnSbPd,spaceGroup:F-43m,id:mp-4142} |
| RD_398318181731_000 | computation | Reference Data From Materials Project: {formula:NdS2,spaceGroup:Fd-3m,id:mp-2537} |
| RD_398318877092_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(SbO3)4,spaceGroup:P1,id:mp-771739} |
| RD_398322359920_000 | computation | Reference Data From Materials Project: {formula:NaBF4,spaceGroup:Cmcm,id:mp-3521} |
| RD_398344769257_000 | computation | Reference Data From Materials Project: {formula:LuBRh3,spaceGroup:Pm-3m,id:mp-3717} |
| RD_398351435196_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-863876} |
| RD_398356669529_000 | computation | Reference Data From Materials Project: {formula:Li2CrPO6,spaceGroup:Pna2_1,id:mp-779944} |
| RD_398357707989_000 | computation | Reference Data From Materials Project: {formula:TiNb3(PO4)6,spaceGroup:R3,id:mp-774535} |
| RD_398363097022_000 | computation | Reference Data From Materials Project: {formula:MnZn3,spaceGroup:Pm-3m,id:mp-11504} |
| RD_398365206166_000 | computation | Reference Data From Materials Project: {formula:Ca(CdSb)2,spaceGroup:P-3m1,id:mp-7430} |
| RD_398366256677_000 | computation | Reference Data From Materials Project: {formula:RbC10,spaceGroup:Im3,id:mp-16975} |
| RD_398407673062_000 | computation | Reference Data From Materials Project: {formula:TiI3,spaceGroup:P6_3/mcm,id:mp-23223} |
| RD_398419990595_000 | computation | Reference Data From Materials Project: {formula:HoTa3O9,spaceGroup:Pnma,id:mp-779846} |
| RD_398422601571_000 | computation | Reference Data From Materials Project: {formula:Sc2PdPt,spaceGroup:Fm-3m,id:mp-862363} |
| RD_398426616726_000 | computation | Reference Data From Materials Project: {formula:YAl6Si30(N15O)3,spaceGroup:P1,id:mp-686618} |
| RD_398435051377_000 | computation | Reference Data From Materials Project: {formula:LiLa2Ru,spaceGroup:Fm-3m,id:mp-867905} |
| RD_398453416831_000 | computation | Reference Data From Materials Project: {formula:AgSb2F12,spaceGroup:P-1,id:mp-14653} |
| RD_398460051932_000 | computation | Reference Data From Materials Project: {formula:Sr5P3ClO12,spaceGroup:P6_3/m,id:mp-23121} |
| RD_398486384912_000 | computation | Reference Data From Materials Project: {formula:TcRu3,spaceGroup:P6_3/mmc,id:mp-867356} |
| RD_398492040235_000 | computation | Reference Data From Materials Project: {formula:RbMn6As7O24,spaceGroup:P2_1/m,id:mp-566704} |
| RD_398495401638_000 | computation | OSi in AFLOW crystal prototype A2B_mP24_14_4e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_398531685053_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-851037} |
| RD_398536320820_000 | computation | Reference Data From Materials Project: {formula:Ca(H8O5)2,spaceGroup:Cc,id:mp-626230} |
| RD_398539918537_000 | computation | Reference Data From Materials Project: {formula:Tb3(SiCu)4,spaceGroup:Immm,id:mp-3179} |
| RD_398543890501_000 | computation | Reference Data From Materials Project: {formula:GaNi2BO5,spaceGroup:Pmcb,id:mp-541269} |
| RD_398565449081_000 | computation | Reference Data From Materials Project: {formula:CeBrO,spaceGroup:R-3m,id:mp-755464} |
| RD_398567140365_000 | computation | Reference Data From Materials Project: {formula:SiP2O7,spaceGroup:Pa3,id:mp-18293} |
| RD_398569211401_000 | computation | Reference Data From Materials Project: {formula:Ti4Cu2O,spaceGroup:Fd-3m,id:mp-22432} |
| RD_398573528847_000 | computation | Reference Data From Materials Project: {formula:SrCa2I6,spaceGroup:P321,id:mp-752695} |
| RD_398607530243_000 | computation | Reference Data From Materials Project: {formula:NO2,spaceGroup:P2_1/c,id:mp-1771} |
| RD_398643925644_000 | computation | Reference Data From Materials Project: {formula:Nb3Rh,spaceGroup:Pm-3n,id:mp-1545} |
| RD_398651879651_000 | computation | Reference Data From Materials Project: {formula:AlVFe2,spaceGroup:Fm-3m,id:mp-5778} |
| RD_398672634673_000 | computation | Reference Data From Materials Project: {formula:UBi2,spaceGroup:P4/nmm,id:mp-569858} |
| RD_398687612023_000 | computation | Reference Data From Materials Project: {formula:U2S3,spaceGroup:Pmnb,id:mp-672690} |
| RD_398687662260_000 | computation | Reference Data From Materials Project: {formula:Bi9Rh2Br3,spaceGroup:P2_1/m,id:mp-680173} |
| RD_398690932599_000 | computation | Reference Data From Materials Project: {formula:TlAg3S2,spaceGroup:Pnca,id:mp-4762} |
| RD_398691977666_000 | computation | Reference Data From Materials Project: {formula:LiVFe(P2O7)2,spaceGroup:P1,id:mp-767272} |
| RD_398700846893_000 | computation | Reference Data From Materials Project: {formula:CsH(CO2)2,spaceGroup:P2_1/c,id:mp-696987} |
| RD_398727416683_000 | computation | Reference Data From Materials Project: {formula:LiVPO5,spaceGroup:P2_1/c,id:mp-767598} |
| RD_398732279135_000 | computation | Reference Data From Materials Project: {formula:Li14Co9(P2O7)8,spaceGroup:P-1,id:mp-504263} |
| RD_398734043886_000 | computation | Reference Data From Materials Project: {formula:Li3MnPO5,spaceGroup:P2_1nb,id:mp-761570} |
| RD_398735185917_000 | computation | Reference Data From Materials Project: {formula:Li5SbS4,spaceGroup:Pbca,id:mp-775817} |
| RD_398735819068_000 | computation | Reference Data From Materials Project: {formula:Zr2InPd2,spaceGroup:P4_2/mnm,id:mp-608402} |
| RD_398744050750_000 | computation | Reference Data From Materials Project: {formula:Cr11Ge8,spaceGroup:Pmnb,id:mp-571123} |
| RD_398760525531_000 | computation | Reference Data From Materials Project: {formula:Cr2CdO4,spaceGroup:Fd-3m,id:mp-19262} |
| RD_398782374656_000 | computation | Reference Data From Materials Project: {formula:Ca6FeN5,spaceGroup:P6_3/mcm,id:mp-16916} |
| RD_398799169717_000 | computation | Reference Data From Materials Project: {formula:CuBr2,spaceGroup:C2/m,id:mp-23219} |
| RD_398839125184_000 | computation | Reference Data From Materials Project: {formula:Ba2YBr7,spaceGroup:C2/c,id:mp-768427} |
| RD_398848151172_000 | computation | Reference Data From Materials Project: {formula:VSO5,spaceGroup:P4/n,id:mp-19277} |
| RD_398871120360_000 | computation | Reference Data From Materials Project: {formula:Ho6Fe23,spaceGroup:Fm-3m,id:mp-2759} |
| RD_398911550908_000 | computation | Reference Data From Materials Project: {formula:NaTi2O4,spaceGroup:Fd-3m,id:mp-752643} |
| RD_398929357411_000 | computation | Reference Data From Materials Project: {formula:CoH18C4N8(ClO)4,spaceGroup:P2_1/c,id:mp-744629} |
| RD_398953865480_000 | computation | Reference Data From Materials Project: {formula:Sr2PrGaCu2O7,spaceGroup:I2cm,id:mp-541331} |
| RD_398957401868_000 | computation | Reference Data From Materials Project: {formula:Ag3SbS3,spaceGroup:R3c,id:mp-4515} |
| RD_398965132421_000 | computation | Reference Data From Materials Project: {formula:Li4MnSn(WO6)2,spaceGroup:P1,id:mp-775961} |
| RD_398965468581_000 | computation | Reference Data From Materials Project: {formula:TbRh3C,spaceGroup:Pm-3m,id:mp-542103} |
| RD_398976554534_000 | computation | Reference Data From Materials Project: {formula:Ho2ZnOs,spaceGroup:Fm-3m,id:mp-861598} |
| RD_398980013407_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5V3O16,spaceGroup:P1,id:mp-773194} |
| RD_398981528462_000 | computation | Reference Data From Materials Project: {formula:Nb5GaSn2,spaceGroup:I4/mcm,id:mp-17230} |
| RD_398987471601_000 | computation | Reference Data From Materials Project: {formula:Yb(PRu)2,spaceGroup:I4/mmm,id:mp-568095} |
| RD_399006911551_000 | computation | Reference Data From Materials Project: {formula:Yb2SO2,spaceGroup:P6/mmm,id:mp-552694} |
| RD_399014516914_000 | computation | Reference Data From Materials Project: {formula:YbO2,spaceGroup:P4_2/mnm,id:mp-864801} |
| RD_399028969396_000 | computation | Reference Data From Materials Project: {formula:TiOF,spaceGroup:P2_1/c,id:mp-753708} |
| RD_399053862396_000 | computation | Reference Data From Materials Project: {formula:K4BaTa6(Si2O13)2,spaceGroup:C2mm,id:mp-677011} |
| RD_399062086938_000 | computation | Reference Data From Materials Project: {formula:SrH10(SO4)2,spaceGroup:C2/c,id:mp-697285} |
| RD_399073716271_000 | computation | Reference Data From Materials Project: {formula:YbGeRh,spaceGroup:Pmnb,id:mp-20498} |
| RD_399083358945_000 | computation | Reference Data From Materials Project: {formula:P4S3I2,spaceGroup:P-1,id:mp-541352} |
| RD_399086580105_000 | computation | Reference Data From Materials Project: {formula:LiCr4(PO4)3,spaceGroup:Pnma,id:mp-504356} |
| RD_399086827999_000 | computation | Reference Data From Materials Project: {formula:Ag2Se,spaceGroup:Pbnm,id:mp-568971} |
| RD_399105996402_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:P2_1/c,id:mp-767349} |
| RD_399136602418_000 | computation | Reference Data From Materials Project: {formula:AgH12C4S5N,spaceGroup:Cc,id:mp-698405} |
| RD_399174370752_000 | computation | Reference Data From Materials Project: {formula:Ca6GaN5,spaceGroup:P6_3/mcm,id:mp-17875} |
| RD_399177328783_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-779982} |
| RD_399182931633_000 | computation | Reference Data From Materials Project: {formula:Mg5(Si8Pd5)2,spaceGroup:F-43m,id:mp-634984} |
| RD_399204891837_000 | computation | Reference Data From Materials Project: {formula:Ce2Ga10Ni,spaceGroup:I4/mmm,id:mp-7720} |
| RD_399215680768_000 | computation | Reference Data From Materials Project: {formula:CBrN,spaceGroup:Pmnm,id:mp-27989} |
| RD_399239645655_000 | computation | Reference Data From Materials Project: {formula:ReCuO4,spaceGroup:Cc,id:mp-645206} |
| RD_399244175164_000 | computation | Reference Data From Materials Project: {formula:FeCuO2,spaceGroup:P6_3/mmc,id:mp-505110} |
| RD_399260938657_000 | computation | Reference Data From Materials Project: {formula:K2Li14Pb3O14,spaceGroup:Immm,id:mp-504806} |
| RD_399267639055_000 | computation | Reference Data From Materials Project: {formula:EuAsAu,spaceGroup:P6_3/mmc,id:mp-19729} |
| RD_399288340231_000 | computation | Reference Data From Materials Project: {formula:LuPd,spaceGroup:Pm-3m,id:mp-2205} |
| RD_399292886820_000 | computation | Reference Data From Materials Project: {formula:LiMnSiO4,spaceGroup:Cmcm,id:mp-780325} |
| RD_399300548048_000 | computation | Reference Data From Materials Project: {formula:AsS,spaceGroup:P1,id:mp-705472} |
| RD_399332199037_000 | computation | Reference Data From Materials Project: {formula:Al11NO15,spaceGroup:P1,id:mp-675682} |
| RD_399336961154_000 | computation | Reference Data From Materials Project: {formula:MnCoSb,spaceGroup:F-43m,id:mp-5318} |
| RD_399338956691_000 | computation | Reference Data From Materials Project: {formula:SrP2(H2O3)2,spaceGroup:P-1,id:mp-765294} |
| RD_399347853950_000 | computation | Reference Data From Materials Project: {formula:MgSc2Tc,spaceGroup:Fm-3m,id:mp-866082} |
| RD_399377304331_000 | computation | Reference Data From Materials Project: {formula:HgCN2,spaceGroup:Pbca,id:mp-29853} |
| RD_399382862562_000 | computation | Reference Data From Materials Project: {formula:Ba5Re3O16,spaceGroup:P6_3cm,id:mp-698206} |
| RD_399396298281_000 | computation | Reference Data From Materials Project: {formula:Li3CuNi3O8,spaceGroup:P-1,id:mp-861850} |
| RD_399412956733_000 | computation | Reference Data From Materials Project: {formula:LiMn2F9,spaceGroup:P1,id:mp-766848} |
| RD_399441948367_000 | computation | Reference Data From Materials Project: {formula:Li3Bi2(PO4)3,spaceGroup:P2_1/c,id:mp-684504} |
| RD_399462346649_000 | computation | Reference Data From Materials Project: {formula:Ca2SiB2O7,spaceGroup:P-42_1m,id:mp-752851} |
| RD_399472510653_000 | computation | AlPt in AFLOW crystal prototype AB3_tP4_123_a_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_399483250556_000 | computation | Reference Data From Materials Project: {formula:Ca10V6O25,spaceGroup:P3,id:mp-891956} |
| RD_399489812416_000 | computation | Reference Data From Materials Project: {formula:Rb2PbO2,spaceGroup:P-1,id:mp-504598} |
| RD_399507724590_000 | computation | Reference Data From Materials Project: {formula:Li8NiO5F,spaceGroup:P6_3,id:mp-764727} |
| RD_399519690975_000 | computation | Reference Data From Materials Project: {formula:CoTeO4,spaceGroup:P2/m,id:mp-771247} |
| RD_399531477667_000 | computation | Reference Data From Materials Project: {formula:LiSiBiO4,spaceGroup:P2_1/c,id:mp-766176} |
| RD_399551535638_000 | computation | Reference Data From Materials Project: {formula:Fe21HO32,spaceGroup:Cmc2_1,id:mp-705638} |
| RD_399558517781_000 | computation | Reference Data From Materials Project: {formula:Li3Cr3(PO4)4,spaceGroup:P1,id:mp-779385} |
| RD_399566904684_000 | computation | Reference Data From Materials Project: {formula:KSnAsS5,spaceGroup:Pmcb,id:mp-554119} |
| RD_399573960855_000 | computation | Reference Data From Materials Project: {formula:Cr2FeS4,spaceGroup:Fd-3m,id:mp-21019} |
| RD_399605125182_000 | computation | Reference Data From Materials Project: {formula:Ce3(Ge3Pd10)2,spaceGroup:Fm-3m,id:mp-672275} |
| RD_399611834723_000 | computation | Reference Data From Materials Project: {formula:Fe15Co,spaceGroup:Pm-3m,id:mp-18695} |
| RD_399629666217_000 | computation | Reference Data From Materials Project: {formula:Li4V3O8,spaceGroup:R-3,id:mp-775320} |
| RD_399633493880_000 | computation | Reference Data From Materials Project: {formula:RbP(HO)2,spaceGroup:Pmcn,id:mp-24212} |
| RD_399643474345_000 | computation | Reference Data From Materials Project: {formula:Li4MnFe3(BO3)4,spaceGroup:P1,id:mp-779072} |
| RD_399652023399_000 | computation | Reference Data From Materials Project: {formula:ZnCu2Ni,spaceGroup:P4/mmm,id:mp-30593} |
| RD_399659146132_000 | computation | CaZn in AFLOW crystal prototype AB2_oI12_74_e_h (KHg2/CeCu2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_399673390451_000 | computation | Reference Data From Materials Project: {formula:CdH16C4S4(N4Cl)2,spaceGroup:P4_2/n,id:mp-699261} |
| RD_399676121027_000 | computation | Reference Data From Materials Project: {formula:CdH6C4(S2O)2,spaceGroup:C2/c,id:mp-698349} |
| RD_399680494697_000 | computation | Reference Data From Materials Project: {formula:Sm2Fe17,spaceGroup:R-3m,id:mp-1426} |
| RD_399719982435_000 | computation | Reference Data From Materials Project: {formula:Rb2LiGaF6,spaceGroup:R-3m,id:mp-14638} |
| RD_399720773685_000 | computation | NTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_399744041996_000 | computation | Reference Data From Materials Project: {formula:MgSO3,spaceGroup:P2_1/c,id:mp-769347} |
| RD_399746309741_000 | computation | OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_399752680789_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_399773231528_000 | computation | Reference Data From Materials Project: {formula:Fe2OF3,spaceGroup:C2/m,id:mp-780183} |
| RD_399795209661_000 | computation | Reference Data From Materials Project: {formula:Ti3Co3O,spaceGroup:Fd-3m,id:mp-540852} |
| RD_399797266939_000 | computation | Reference Data From Materials Project: {formula:RbHSeO4,spaceGroup:P1,id:mp-695829} |
| RD_399802232646_000 | computation | Reference Data From Materials Project: {formula:YClO,spaceGroup:R-3m,id:mp-552120} |
| RD_399824746729_000 | computation | Reference Data From Materials Project: {formula:Fe3C,spaceGroup:Pbnm,id:mp-613523} |
| RD_399841659114_000 | computation | Se in AFLOW crystal prototype A_mP32_14_8e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_399843480166_000 | computation | Reference Data From Materials Project: {formula:CaC2,spaceGroup:C2/c,id:mp-1575} |
| RD_399858570273_000 | computation | Reference Data From Materials Project: {formula:P2Pt,spaceGroup:Pa3,id:mp-730} |
| RD_399862676145_000 | computation | Reference Data From Materials Project: {formula:Sc3SnC,spaceGroup:Pm-3m,id:mp-16297} |
| RD_399896701059_000 | computation | Reference Data From Materials Project: {formula:YNb2NO5,spaceGroup:P1,id:mp-849583} |
| RD_399907726627_000 | computation | Reference Data From Materials Project: {formula:ZnAu2(CN)4,spaceGroup:P6_422,id:mp-542891} |
| RD_399909679386_000 | computation | Reference Data From Materials Project: {formula:YCu,spaceGroup:Pm-3m,id:mp-712} |
| RD_399915106165_000 | computation | Reference Data From Materials Project: {formula:ReO3,spaceGroup:Im3,id:mp-20741} |
| RD_399921494046_000 | computation | Reference Data From Materials Project: {formula:YTe3,spaceGroup:Ccmm,id:mp-945077} |
| RD_399926540726_000 | computation | Reference Data From Materials Project: {formula:Mg2Cu2P2(H4O5)3,spaceGroup:Cc,id:mp-759001} |
| RD_399950267846_000 | computation | In in AFLOW crystal prototype A_tI2_139_a (In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_399961883684_000 | computation | Reference Data From Materials Project: {formula:Li4MnFe3(BO3)4,spaceGroup:P1,id:mp-780635} |
| RD_399978439080_000 | computation | Reference Data From Materials Project: {formula:BaNi9P5,spaceGroup:P6_3/mmc,id:mp-3202} |
| RD_399981265153_000 | computation | Reference Data From Materials Project: {formula:H6CN2O3,spaceGroup:Pcmn,id:mp-557263} |
| RD_400005554452_000 | computation | Reference Data From Materials Project: {formula:Yb3SnC,spaceGroup:Pm-3m,id:mp-22263} |
| RD_400010204938_000 | computation | Reference Data From Materials Project: {formula:Fe12N5,spaceGroup:P-31m,id:mp-27908} |
| RD_400039919909_000 | computation | Reference Data From Materials Project: {formula:Na3PS4,spaceGroup:P-42_1c,id:mp-28782} |
| RD_400059453898_000 | computation | Reference Data From Materials Project: {formula:Al2NiO4,spaceGroup:P1,id:mp-706879} |
| RD_400070610493_000 | computation | Reference Data From Materials Project: {formula:ZnSiO3,spaceGroup:C2/c,id:mp-562182} |
| RD_400079563203_000 | computation | Reference Data From Materials Project: {formula:CsTmCoS3,spaceGroup:Cmcm,id:mp-561722} |
| RD_400088701057_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_400114517960_000 | computation | Reference Data From Materials Project: {formula:La3ScBi5,spaceGroup:P6_3/mcm,id:mp-569411} |
| RD_400117302125_000 | computation | Reference Data From Materials Project: {formula:Ba(FeO2)2,spaceGroup:Cmc2_1,id:mp-19154} |
| RD_400135739397_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-616440} |
| RD_400143017288_000 | computation | Reference Data From Materials Project: {formula:NdCoO3,spaceGroup:Pm-3m,id:mp-24851} |
| RD_400154654245_000 | computation | Reference Data From Materials Project: {formula:Sb2Au,spaceGroup:Pa3,id:mp-738} |
| RD_400170875909_000 | computation | Reference Data From Materials Project: {formula:Th6CoBr15,spaceGroup:Im-3m,id:mp-28167} |
| RD_400181188099_000 | computation | Reference Data From Materials Project: {formula:Sc2TcNi,spaceGroup:Fm-3m,id:mp-862424} |
| RD_400183738488_000 | computation | FeTi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_400197204324_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_400204850750_000 | computation | Reference Data From Materials Project: {formula:Zr3V3O,spaceGroup:Fd-3m,id:mp-540960} |
| RD_400212654633_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:R-3m,id:mp-769647} |
| RD_400231524800_000 | computation | Reference Data From Materials Project: {formula:Fe2Co3O10,spaceGroup:Pm,id:mp-778217} |
| RD_400244599775_000 | computation | Reference Data From Materials Project: {formula:Li4CrBi(TeO6)2,spaceGroup:P1,id:mp-775998} |
| RD_400253782083_000 | computation | Reference Data From Materials Project: {formula:Zn3(PO4)2,spaceGroup:C2/c,id:mp-557920} |
| RD_400286650509_000 | computation | Reference Data From Materials Project: {formula:NiH12C4(N2O3)2,spaceGroup:P-3m1,id:mp-600351} |
| RD_400300516142_000 | computation | Reference Data From Materials Project: {formula:Dy2(SeO4)3,spaceGroup:Pbcn,id:mp-769232} |
| RD_400304825333_000 | computation | Reference Data From Materials Project: {formula:Li9(CoO4)2,spaceGroup:P2/m,id:mp-771226} |
| RD_400325424609_000 | computation | Reference Data From Materials Project: {formula:Li3FeNi3O8,spaceGroup:P6_3mc,id:mp-764133} |
| RD_400352066843_000 | computation | Reference Data From Materials Project: {formula:SrCrO3,spaceGroup:C2cm,id:mp-769855} |
| RD_400360983239_000 | computation | Reference Data From Materials Project: {formula:Li2CoP2O7,spaceGroup:P2_1/c,id:mp-31580} |
| RD_400369811166_000 | computation | Reference Data From Materials Project: {formula:Na5SnSb3,spaceGroup:P2_1/c,id:mp-29739} |
| RD_400385879166_000 | computation | Reference Data From Materials Project: {formula:PuTe,spaceGroup:Pm-3m,id:mp-20438} |
| RD_400391516665_000 | computation | Reference Data From Materials Project: {formula:AgBF5,spaceGroup:P4/n,id:mp-5160} |
| RD_400436693980_000 | computation | Pt in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_400445593228_000 | computation | Reference Data From Materials Project: {formula:LiPW4O13,spaceGroup:P2_1ma,id:mp-763467} |
| RD_400470687291_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:P1,id:mp-764738} |
| RD_400477706394_000 | computation | Reference Data From Materials Project: {formula:Na5Li3Ti5O14,spaceGroup:P1,id:mp-761849} |
| RD_400479754723_000 | computation | Reference Data From Materials Project: {formula:CeCd3,spaceGroup:Fm-3m,id:mp-2863} |
| RD_400480387680_000 | computation | Reference Data From Materials Project: {formula:ScSiAu,spaceGroup:P-6m2,id:mp-9023} |
| RD_400482423161_000 | computation | Reference Data From Materials Project: {formula:La2Ni5C3,spaceGroup:P4/mbm,id:mp-615459} |
| RD_400499324333_000 | computation | Reference Data From Materials Project: {formula:Mn2NiO4,spaceGroup:I4_1/amd,id:mp-622693} |
| RD_400499972928_000 | computation | Reference Data From Materials Project: {formula:Tm3TaO7,spaceGroup:C222_1,id:mp-769931} |
| RD_400502244136_000 | computation | Reference Data From Materials Project: {formula:MgMoN2,spaceGroup:P6_3/mmc,id:mp-864954} |
| RD_400517012963_000 | computation | Reference Data From Materials Project: {formula:SrZrO3,spaceGroup:Pm-3m,id:mp-613402} |
| RD_400536971321_000 | computation | Reference Data From Materials Project: {formula:LiSnPCO7,spaceGroup:P2_1,id:mp-768159} |
| RD_400562262850_000 | computation | Rb 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_400586479082_000 | computation | Reference Data From Materials Project: {formula:SrV4(Bi3O10)2,spaceGroup:P-1,id:mp-565761} |
| RD_400612944775_000 | computation | Reference Data From Materials Project: {formula:Se,spaceGroup:Pm-3m,id:mp-7755} |
| RD_400618265569_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_325730267597_000 and ClusterEnergyAndForces_5atom_Si__TE_325730267597_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_400626817146_000 | computation | Reference Data From Materials Project: {formula:MgSiO3,spaceGroup:Pnab,id:mp-644879} |
| RD_400673990564_000 | computation | Reference Data From Materials Project: {formula:Tm5Mg24,spaceGroup:I-43m,id:mp-1993} |
| RD_400681724603_000 | computation | FeSi in AFLOW crystal prototype A5B3_oC32_63_ceg_cg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_400681826137_000 | computation | Reference Data From Materials Project: {formula:Ar,spaceGroup:Fm-3m,id:mp-23155} |
| RD_400697724694_000 | computation | Reference Data From Materials Project: {formula:LiV4OF11,spaceGroup:P-1,id:mp-851049} |
| RD_400709391135_000 | computation | Reference Data From Materials Project: {formula:Sn5(BRh3)2,spaceGroup:P-62m,id:mp-30060} |
| RD_400738927251_000 | computation | Reference Data From Materials Project: {formula:SmOF,spaceGroup:F-43m,id:mp-37381} |
| RD_400764230767_000 | computation | Reference Data From Materials Project: {formula:Sb(PO3)4,spaceGroup:P2_1/c,id:mp-26150} |
| RD_400764298722_000 | computation | AlSm 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_400776923825_000 | computation | Reference Data From Materials Project: {formula:Ca(ZnAs)2,spaceGroup:P-3m1,id:mp-9571} |
| RD_400787486665_000 | computation | Reference Data From Materials Project: {formula:KGd(CO3)2,spaceGroup:C2/c,id:mp-9806} |
| RD_400792035382_000 | computation | Ce in AFLOW crystal prototype A_hR1_166_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_400794324157_000 | computation | Reference Data From Materials Project: {formula:Na2Ge2Se5,spaceGroup:Cmcm,id:mp-18619} |
| RD_400799400296_000 | computation | Reference Data From Materials Project: {formula:Fe2C9(O4F)2,spaceGroup:P2_1/m,id:mp-704688} |
| RD_400833079341_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P2_1/c,id:mp-761548} |
| RD_400834964975_000 | computation | Reference Data From Materials Project: {formula:Ca(BS2)2,spaceGroup:Pa3,id:mp-30958} |
| RD_400840188341_000 | computation | Reference Data From Materials Project: {formula:U2AsN2,spaceGroup:P-3m1,id:mp-3583} |
| RD_400842092119_000 | computation | Reference Data From Materials Project: {formula:Li2VPO4F,spaceGroup:Pnma,id:mp-776064} |
| RD_400849175419_000 | computation | Reference Data From Materials Project: {formula:Sr(PO3)2,spaceGroup:P2_1/c,id:mp-3765} |
| RD_400885934740_000 | computation | Reference Data From Materials Project: {formula:GdAl3,spaceGroup:P6_3/mmc,id:mp-865411} |
| RD_400888992427_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764123} |
| RD_400894157821_000 | computation | Reference Data From Materials Project: {formula:Li2PrAl,spaceGroup:Fm-3m,id:mp-861657} |
| RD_400896062867_000 | computation | Reference Data From Materials Project: {formula:Y5Dy11O24,spaceGroup:P1,id:mp-766279} |
| RD_400898541044_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_583958587414_000 and ClusterEnergyAndForces_6atom_Si__TE_583958587414_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_400911959754_000 | computation | Reference Data From Materials Project: {formula:Li2YTl,spaceGroup:Fm-3m,id:mp-865867} |
| RD_400943543459_000 | computation | Reference Data From Materials Project: {formula:RbZrMnF7,spaceGroup:Ccmm,id:mp-565501} |
| RD_400949134403_000 | computation | Reference Data From Materials Project: {formula:Mn3(O2F)2,spaceGroup:P-1,id:mp-774068} |
| RD_400951442982_000 | computation | Reference Data From Materials Project: {formula:TiFe3Sn2(PO4)6,spaceGroup:R3,id:mp-777557} |
| RD_400969335640_000 | computation | Reference Data From Materials Project: {formula:Ca(CuP)2,spaceGroup:I4/mmm,id:mp-7422} |
| RD_400989667933_000 | computation | Reference Data From Materials Project: {formula:Mg2Ni,spaceGroup:P6_222,id:mp-2137} |
| RD_400996087868_000 | computation | Reference Data From Materials Project: {formula:La(SiAg)2,spaceGroup:I4/mmm,id:mp-16237} |
| RD_401021439509_000 | computation | Reference Data From Materials Project: {formula:CsDyS2,spaceGroup:R-3m,id:mp-9086} |
| RD_401049634045_000 | computation | Reference Data From Materials Project: {formula:Ho3In,spaceGroup:Pm-3m,id:mp-863737} |
| RD_401054705573_000 | computation | Reference Data From Materials Project: {formula:Nd5Mo3O16,spaceGroup:Pn-3n,id:mp-579666} |
| RD_401069439807_000 | computation | Reference Data From Materials Project: {formula:Cs(BCl)6,spaceGroup:R-3,id:mp-570530} |
| RD_401069545599_000 | computation | Reference Data From Materials Project: {formula:LaB2Ru3,spaceGroup:P6/mmm,id:mp-29723} |
| RD_401082130811_000 | computation | Reference Data From Materials Project: {formula:TbFeGe2O7,spaceGroup:C2/m,id:mp-744184} |
| RD_401085756763_000 | computation | Reference Data From Materials Project: {formula:Li3VPCO7,spaceGroup:P2_1/c,id:mp-767864} |
| RD_401086315351_000 | computation | Reference Data From Materials Project: {formula:CaTmPt2,spaceGroup:Fm-3m,id:mp-866226} |
| RD_401096028822_000 | computation | Reference Data From Materials Project: {formula:TlBS2,spaceGroup:R-3m,id:mp-8946} |
| RD_401107810772_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Kr, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-612118) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_401123052767_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ccme,id:mp-559313} |
| RD_401133826607_000 | computation | Reference Data From Materials Project: {formula:Yb(AlSi)2,spaceGroup:P-3m1,id:mp-10405} |
| RD_401135653314_000 | computation | Reference Data From Materials Project: {formula:MgTe,spaceGroup:F-43m,id:mp-13033} |
| RD_401157355561_000 | computation | Reference Data From Materials Project: {formula:PrPt,spaceGroup:Ccmm,id:mp-12607} |
| RD_401171440419_000 | computation | Reference Data From Materials Project: {formula:CeHg2,spaceGroup:P6/mmm,id:mp-30506} |
| RD_401173766087_000 | computation | Reference Data From Materials Project: {formula:K2PdC4(SN)4,spaceGroup:P2_1/c,id:mp-650023} |
| RD_401177321311_000 | computation | Reference Data From Materials Project: {formula:Li2CdPb,spaceGroup:F-43m,id:mp-11304} |
| RD_401191000712_000 | computation | Reference Data From Materials Project: {formula:Li2TiVO4,spaceGroup:P-1,id:mp-763993} |
| RD_401193225093_000 | computation | Reference Data From Materials Project: {formula:Al3Pt2,spaceGroup:P-3m1,id:mp-10905} |
| RD_401210299601_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P-1,id:mp-777703} |
| RD_401216034933_000 | computation | Reference Data From Materials Project: {formula:H4CN2O,spaceGroup:P4/nmm,id:mp-557825} |
| RD_401217390486_000 | computation | Reference Data From Materials Project: {formula:B5H4NO10,spaceGroup:P2_1/c,id:mp-721905} |
| RD_401228408507_000 | computation | Reference Data From Materials Project: {formula:In2(WO4)3,spaceGroup:P2_1/c,id:mp-694318} |
| RD_401240569475_000 | computation | Reference Data From Materials Project: {formula:ZrPtPb,spaceGroup:F-43m,id:mp-961709} |
| RD_401271506596_000 | computation | Reference Data From Materials Project: {formula:MnSiNi,spaceGroup:P6_3/mmc,id:mp-567353} |
| RD_401279474232_000 | computation | Reference Data From Materials Project: {formula:Y3Al7Cu2,spaceGroup:R-3m,id:mp-865990} |
| RD_401285748916_000 | computation | Reference Data From Materials Project: {formula:VWO4,spaceGroup:Pcnb,id:mp-770868} |
| RD_401290767896_000 | computation | Reference Data From Materials Project: {formula:Pb13(N2O13)2,spaceGroup:R-3,id:mp-868032} |
| RD_401297261192_000 | computation | Pt in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_401299328760_000 | computation | Reference Data From Materials Project: {formula:SrS,spaceGroup:Fm-3m,id:mp-1087} |
| RD_401300439242_000 | computation | Reference Data From Materials Project: {formula:Ba2V3P6HO22,spaceGroup:P-1,id:mp-744637} |
| RD_401304376203_000 | computation | Reference Data From Materials Project: {formula:CrHgF6,spaceGroup:R-3,id:mp-558864} |
| RD_401333497286_000 | computation | Reference Data From Materials Project: {formula:Pm2GePd,spaceGroup:Fm-3m,id:mp-863685} |
| RD_401341311166_000 | computation | Co in AFLOW crystal prototype A_tI2_139_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_401347928792_000 | computation | Reference Data From Materials Project: {formula:Fe3(OF2)2,spaceGroup:Cmmm,id:mp-778638} |
| RD_401348102994_000 | computation | Reference Data From Materials Project: {formula:Rb3FeO3,spaceGroup:C2/m,id:mp-566521} |
| RD_401359388786_000 | computation | Reference Data From Materials Project: {formula:BaYI5,spaceGroup:C2/c,id:mp-756245} |
| RD_401375562272_000 | computation | Reference Data From Materials Project: {formula:Sm3RuO7,spaceGroup:Cmcm,id:mp-5779} |
| RD_401390394091_000 | computation | Reference Data From Materials Project: {formula:PmCd3,spaceGroup:Fm-3m,id:mp-862899} |
| RD_401404327155_000 | computation | CFe in AFLOW crystal prototype AB3_hP8_182_c_g (metal-boride; B1Fe3, ICSD #184958). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_401418150774_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2Fe5O12,spaceGroup:C2,id:mp-780009} |
| RD_401470511068_000 | computation | Reference Data From Materials Project: {formula:Be2IrPd,spaceGroup:Fm-3m,id:mp-865003} |
| RD_401473853173_000 | computation | Reference Data From Materials Project: {formula:PrRu2,spaceGroup:Fd-3m,id:mp-2665} |
| RD_401487379108_000 | computation | Reference Data From Materials Project: {formula:NaTm(SO4)2,spaceGroup:P2_1/m,id:mp-7719} |
| RD_401494677060_000 | computation | Reference Data From Materials Project: {formula:InReGe,spaceGroup:F-43m,id:mp-631303} |
| RD_401511781043_000 | computation | Reference Data From Materials Project: {formula:BAsO4,spaceGroup:P3_121,id:mp-11654} |
| RD_401522516791_000 | computation | Reference Data From Materials Project: {formula:BaGa4O7,spaceGroup:C2/c,id:mp-769971} |
| RD_401528872580_000 | computation | Reference Data From Materials Project: {formula:LiV2PO7,spaceGroup:P2_1,id:mp-763709} |
| RD_401562203876_000 | computation | Reference Data From Materials Project: {formula:K3Dy(AsS4)2,spaceGroup:C2/c,id:mp-866661} |
| RD_401576614180_000 | computation | Reference Data From Materials Project: {formula:PmHoMg2,spaceGroup:Fm-3m,id:mp-862918} |
| RD_401577693094_000 | computation | Reference Data From Materials Project: {formula:Li3VSiO5,spaceGroup:P2_1nb,id:mp-767742} |
| RD_401585361767_000 | computation | Reference Data From Materials Project: {formula:YbCdPd2,spaceGroup:Fm-3m,id:mp-865744} |
| RD_401601792915_000 | computation | Ce in AFLOW crystal prototype A_hP4_194_ac (alpha-La). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_401605317005_000 | computation | Reference Data From Materials Project: {formula:NaSnAsCO7,spaceGroup:P2_1,id:mp-772605} |
| RD_401605876349_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_969002299461_000 and ClusterEnergyAndForces_5atom_Si__TE_969002299461_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_401615224462_000 | computation | Reference Data From Materials Project: {formula:Sc2AgRu,spaceGroup:Fm-3m,id:mp-862473} |
| RD_401617440600_000 | computation | Reference Data From Materials Project: {formula:Co3O5F,spaceGroup:P2/m,id:mp-780770} |
| RD_401655345797_000 | computation | Reference Data From Materials Project: {formula:Dy2Sb2O7,spaceGroup:P3_121,id:mp-769138} |
| RD_401675402584_000 | computation | Reference Data From Materials Project: {formula:Li5Mn3F14,spaceGroup:Pna2_1,id:mp-763802} |
| RD_401676483413_000 | computation | Reference Data From Materials Project: {formula:SnF2,spaceGroup:P2_12_12_1,id:mp-7456} |
| RD_401677571238_000 | computation | Reference Data From Materials Project: {formula:KLiTi2(PO5)2,spaceGroup:Pna2_1,id:mp-776444} |
| RD_401679328545_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_401682265011_000 | computation | MnO in AFLOW crystal prototype A3B4_tI28_141_ad_h (Hausmannite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_401700192396_000 | computation | Reference Data From Materials Project: {formula:Li4TiS4,spaceGroup:Pnma,id:mp-766540} |
| RD_401709723106_000 | computation | Reference Data From Materials Project: {formula:CeGaO3,spaceGroup:Pm-3m,id:mp-33365} |
| RD_401710180705_000 | computation | Reference Data From Materials Project: {formula:TaFeRu2,spaceGroup:Fm-3m,id:mp-867216} |
| RD_401713855700_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:P6_3,id:mp-762935} |
| RD_401754935352_000 | computation | Reference Data From Materials Project: {formula:Mg2SiO4,spaceGroup:P2_12_12_1,id:mp-675215} |
| RD_401758368249_000 | computation | Reference Data From Materials Project: {formula:Li3NiOF3,spaceGroup:C2/m,id:mp-765893} |
| RD_401792624787_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_401810849473_000 | computation | Reference Data From Materials Project: {formula:Ca5P3O12F,spaceGroup:P6_3/m,id:mp-6473} |
| RD_401866639369_000 | computation | Reference Data From Materials Project: {formula:TbI3,spaceGroup:P6_3/mmc,id:mp-867231} |
| RD_401891540637_000 | computation | Reference Data From Materials Project: {formula:Li3V2(O2F)2,spaceGroup:P1,id:mp-764441} |
| RD_401895523677_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_401901085283_000 | computation | Reference Data From Materials Project: {formula:Ba17Er16Zn8Pt4O57,spaceGroup:I4/m,id:mp-561249} |
| RD_401936408549_000 | computation | Reference Data From Materials Project: {formula:ZnAgF3,spaceGroup:Pm-3m,id:mp-14099} |
| RD_401975117236_000 | computation | Reference Data From Materials Project: {formula:CuCO3,spaceGroup:P1,id:mp-758727} |
| RD_401997391798_000 | computation | Reference Data From Materials Project: {formula:Fe10O19F,spaceGroup:P1,id:mp-779359} |
| RD_402004694348_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:Pcmn,id:mp-762860} |
| RD_402007709138_000 | computation | Reference Data From Materials Project: {formula:LiNi4(PO4)3,spaceGroup:Pmnn,id:mp-868142} |
| RD_402031416782_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:P-4,id:mp-552966} |
| RD_402032993691_000 | computation | Reference Data From Materials Project: {formula:YH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-540956} |
| RD_402052215396_000 | computation | Reference Data From Materials Project: {formula:CsMgF3,spaceGroup:Pm-3m,id:mp-8401} |
| RD_402090873830_000 | computation | Reference Data From Materials Project: {formula:Cr(InS2)2,spaceGroup:Imma,id:mp-677093} |
| RD_402093754040_000 | computation | Reference Data From Materials Project: {formula:Li3Mo(PO4)2,spaceGroup:C2/m,id:mp-32100} |
| RD_402103691011_000 | computation | Reference Data From Materials Project: {formula:U3Ni3Sn4,spaceGroup:I-43d,id:mp-567905} |
| RD_402166526461_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Pna2_1,id:mp-868270} |
| RD_402174291642_000 | computation | Reference Data From Materials Project: {formula:CePt2,spaceGroup:Fd-3m,id:mp-2109} |
| RD_402192517420_000 | computation | Reference Data From Materials Project: {formula:Ca2Nd2Nb3FeO14,spaceGroup:P2/c,id:mp-40206} |
| RD_402203840083_000 | computation | Reference Data From Materials Project: {formula:Si2Mo,spaceGroup:P6_222,id:mp-8938} |
| RD_402240752877_000 | computation | NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_402252242287_000 | computation | Reference Data From Materials Project: {formula:Sn4B3Ir7,spaceGroup:P6_3/m,id:mp-28999} |
| RD_402252985675_000 | computation | Reference Data From Materials Project: {formula:Sc44Os7,spaceGroup:F-43m,id:mp-568623} |
| RD_402260335557_000 | computation | Reference Data From Materials Project: {formula:Eu(CoAs)2,spaceGroup:I4/mmm,id:mp-570456} |
| RD_402263427198_000 | computation | Reference Data From Materials Project: {formula:Mg2Sn,spaceGroup:Fd-3m,id:mp-570543} |
| RD_402275934305_000 | computation | Reference Data From Materials Project: {formula:CaHg2,spaceGroup:P6/mmm,id:mp-11287} |
| RD_402285615525_000 | computation | Reference Data From Materials Project: {formula:CdF2,spaceGroup:Fm-3m,id:mp-241} |
| RD_402302102318_000 | computation | Reference Data From Materials Project: {formula:Al2P3H11O13,spaceGroup:P2_1,id:mp-605108} |
| RD_402372544655_000 | computation | Reference Data From Materials Project: {formula:La2ThTa(ClO2)3,spaceGroup:Pm,id:mp-706869} |
| RD_402391156609_000 | computation | Reference Data From Materials Project: {formula:La3MnBi5,spaceGroup:P6_3/mcm,id:mp-567915} |
| RD_402397231364_000 | computation | Reference Data From Materials Project: {formula:Ca5(GaAs3)2,spaceGroup:Pmcb,id:mp-17558} |
| RD_402407237937_000 | computation | Reference Data From Materials Project: {formula:Sm2TiMnO6,spaceGroup:P2_1/c,id:mp-18794} |
| RD_402414453829_000 | computation | Reference Data From Materials Project: {formula:K2GdF5,spaceGroup:Pnam,id:mp-642655} |
| RD_402425075882_000 | computation | Reference Data From Materials Project: {formula:PbI2,spaceGroup:P-3m1,id:mp-22893} |
| RD_402430334442_000 | computation | Reference Data From Materials Project: {formula:Sc2TlAg,spaceGroup:Fm-3m,id:mp-862366} |
| RD_402431518744_000 | computation | Reference Data From Materials Project: {formula:YHoO3,spaceGroup:P6_3cm,id:mp-768889} |
| RD_402440770984_000 | computation | Reference Data From Materials Project: {formula:Na2VPO6,spaceGroup:P2_1/c,id:mp-569374} |
| RD_402445067469_000 | computation | Reference Data From Materials Project: {formula:Li2UI6,spaceGroup:P-31c,id:mp-570813} |
| RD_402453441820_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_402462543426_000 | computation | Reference Data From Materials Project: {formula:Be3Ni,spaceGroup:I4/mmm,id:mp-865168} |
| RD_402470006383_000 | computation | Reference Data From Materials Project: {formula:Lu3AlO6,spaceGroup:Cmc2_1,id:mp-768573} |
| RD_402493115400_000 | computation | Reference Data From Materials Project: {formula:HfI4,spaceGroup:C2/c,id:mp-569059} |
| RD_402502016793_000 | computation | Reference Data From Materials Project: {formula:Li3VF6,spaceGroup:P2_1,id:mp-767631} |
| RD_402515204736_000 | computation | Reference Data From Materials Project: {formula:CoPdO2,spaceGroup:R-3m,id:mp-18919} |
| RD_402564640047_000 | computation | Reference Data From Materials Project: {formula:Ca10P6O25,spaceGroup:P-6,id:mp-29760} |
| RD_402584035655_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_402591999151_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ce, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-20736) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_402594062074_000 | computation | Reference Data From Materials Project: {formula:Mn2O3F,spaceGroup:Cmmm,id:mp-764568} |
| RD_402595302220_000 | computation | Reference Data From Materials Project: {formula:MnBr2,spaceGroup:R-3m,id:mp-569843} |
| RD_402606282570_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_828986416956_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_828986416956_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_402606527982_000 | computation | Reference Data From Materials Project: {formula:TaP4(SCl)5,spaceGroup:P-1,id:mp-560192} |
| RD_402607574321_000 | computation | Reference Data From Materials Project: {formula:MgGaIr2,spaceGroup:Fm-3m,id:mp-865186} |
| RD_402607820728_000 | computation | Reference Data From Materials Project: {formula:Fe(CuS)2,spaceGroup:F-43m,id:mp-672708} |
| RD_402611631997_000 | computation | Reference Data From Materials Project: {formula:Te2P4H3O16,spaceGroup:P1,id:mp-755681} |
| RD_402612979776_000 | computation | Reference Data From Materials Project: {formula:MnTe,spaceGroup:Fm-3m,id:mp-1406} |
| RD_402623802358_000 | computation | Reference Data From Materials Project: {formula:TbRbS2,spaceGroup:R-3m,id:mp-9365} |
| RD_402635538371_000 | computation | Reference Data From Materials Project: {formula:Fe3(O2F)2,spaceGroup:C2/m,id:mp-780007} |
| RD_402643399876_000 | computation | Reference Data From Materials Project: {formula:Ba4B2N4O,spaceGroup:Cmce,id:mp-553990} |
| RD_402665118606_000 | computation | Reference Data From Materials Project: {formula:NaY2In,spaceGroup:Fm-3m,id:mp-635327} |
| RD_402667782800_000 | computation | Reference Data From Materials Project: {formula:Al39Fe7Cu24,spaceGroup:Pm3,id:mp-31403} |
| RD_402684100695_000 | computation | Reference Data From Materials Project: {formula:Na2VO3,spaceGroup:Fdd2,id:mp-780913} |
| RD_402685593935_000 | computation | Reference Data From Materials Project: {formula:BaLaMnMoO6,spaceGroup:F-43m,id:mp-40356} |
| RD_402700454533_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P6_422,id:mp-766726} |
| RD_402714434780_000 | computation | Reference Data From Materials Project: {formula:Mg2PHO5,spaceGroup:P2_1/c,id:mp-24079} |
| RD_402716268429_000 | computation | Reference Data From Materials Project: {formula:K(WO3)9,spaceGroup:P-62m,id:mp-705664} |
| RD_402752242513_000 | computation | Reference Data From Materials Project: {formula:Mg3(PO4)2,spaceGroup:P2_1/c,id:mp-14396} |
| RD_402763639318_000 | computation | Reference Data From Materials Project: {formula:Y2Si4Mo3,spaceGroup:P2_1/c,id:mp-2932} |
| RD_402764376006_000 | computation | Reference Data From Materials Project: {formula:V2Si4O11,spaceGroup:P-1,id:mp-868606} |
| RD_402767883626_000 | computation | Reference Data From Materials Project: {formula:U2AlCo2,spaceGroup:P4/mbm,id:mp-21269} |
| RD_402791336954_000 | computation | Reference Data From Materials Project: {formula:ErAgHg2,spaceGroup:Fm-3m,id:mp-864646} |
| RD_402794127676_000 | computation | Reference Data From Materials Project: {formula:C4O5F6,spaceGroup:P2_1/c,id:mp-556192} |
| RD_402798476128_000 | computation | Reference Data From Materials Project: {formula:V5Ge3,spaceGroup:P6_3/mcm,id:mp-20916} |
| RD_402821097455_000 | computation | Reference Data From Materials Project: {formula:Sn2OF2,spaceGroup:P4_2/nmc,id:mp-753683} |
| RD_402822301107_000 | computation | Reference Data From Materials Project: {formula:U2Tl2Mo3O16,spaceGroup:Pc2_1n,id:mp-641191} |
| RD_402826413377_000 | computation | Reference Data From Materials Project: {formula:K3Na3Nb8(PO7)5,spaceGroup:R32,id:mp-560541} |
| RD_402830120234_000 | computation | Reference Data From Materials Project: {formula:Tl3PdBr5,spaceGroup:Pbca,id:mp-31287} |
| RD_402834395243_000 | computation | Reference Data From Materials Project: {formula:Sr(FeO2)2,spaceGroup:P2_1/c,id:mp-31769} |
| RD_402835247531_000 | computation | Reference Data From Materials Project: {formula:YbSrSi4N7,spaceGroup:P6_3mc,id:mp-542883} |
| RD_402838920755_000 | computation | Reference Data From Materials Project: {formula:HoSnAu,spaceGroup:P6_3mc,id:mp-568814} |
| RD_402844554414_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Fm-3m,id:mp-600023} |
| RD_402847572560_000 | computation | Reference Data From Materials Project: {formula:Sc2(MoO4)3,spaceGroup:Pbna,id:mp-19594} |
| RD_402851691448_000 | computation | Reference Data From Materials Project: {formula:K2HgBr2(NO6)2,spaceGroup:Pmnn,id:mp-561222} |
| RD_402853344191_000 | computation | Reference Data From Materials Project: {formula:K2U2WO10,spaceGroup:P2_1/c,id:mp-581259} |
| RD_402859095890_000 | computation | Reference Data From Materials Project: {formula:H2SO4,spaceGroup:Cc,id:mp-625445} |
| RD_402859729369_000 | computation | Reference Data From Materials Project: {formula:Tc6BiO18,spaceGroup:P1,id:mp-685477} |
| RD_402863275524_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_402873924229_000 | computation | Reference Data From Materials Project: {formula:Sc(ClO4)3,spaceGroup:P6_3/m,id:mp-769148} |
| RD_402898261833_000 | computation | Reference Data From Materials Project: {formula:As(IF3)2,spaceGroup:C2/m,id:mp-651217} |
| RD_402911202540_000 | computation | Reference Data From Materials Project: {formula:AgHgSI,spaceGroup:P2_12_12_1,id:mp-23140} |
| RD_402913601723_000 | computation | Reference Data From Materials Project: {formula:Li5VP2(O4F)2,spaceGroup:P2_1/c,id:mp-568287} |
| RD_402929983843_000 | computation | Reference Data From Materials Project: {formula:FeRh,spaceGroup:Pm-3m,id:mp-1918} |
| RD_402949948817_000 | computation | Reference Data From Materials Project: {formula:LiSmTl2,spaceGroup:Fm-3m,id:mp-865116} |
| RD_402969633476_000 | computation | Reference Data From Materials Project: {formula:Er4InRh,spaceGroup:F-43m,id:mp-571107} |
| RD_402981572204_000 | computation | Reference Data From Materials Project: {formula:CsNb(PO4)2,spaceGroup:C2/m,id:mp-555286} |
| RD_402998154042_000 | computation | Reference Data From Materials Project: {formula:NaLiB4O7,spaceGroup:F2dd,id:mp-553926} |
| RD_403022877607_000 | computation | Reference Data From Materials Project: {formula:GaS,spaceGroup:R-3m,id:mp-9889} |
| RD_403023026026_000 | computation | Reference Data From Materials Project: {formula:K3ReH6,spaceGroup:Fm-3m,id:mp-690789} |
| RD_403027114916_000 | computation | Reference Data From Materials Project: {formula:Ti3TlC,spaceGroup:Pm-3m,id:mp-4563} |
| RD_403029096377_000 | computation | Reference Data From Materials Project: {formula:Mg2Ni,spaceGroup:P6_222,id:mp-2137} |
| RD_403045823662_000 | computation | Reference Data From Materials Project: {formula:PuSn3,spaceGroup:Pm-3m,id:mp-2279} |
| RD_403051546899_000 | computation | Reference Data From Materials Project: {formula:Be2Mo,spaceGroup:P6_3/mmc,id:mp-1677} |
| RD_403078904528_000 | computation | Reference Data From Materials Project: {formula:CeSi3Ru,spaceGroup:I4mm,id:mp-13120} |
| RD_403084343479_000 | computation | Reference Data From Materials Project: {formula:Tb2Si3,spaceGroup:Cmcm,id:mp-9095} |
| RD_403094526709_000 | computation | Reference Data From Materials Project: {formula:AgPt3,spaceGroup:Pm-3m,id:mp-30353} |
| RD_403137529974_000 | computation | Reference Data From Materials Project: {formula:Er6I7,spaceGroup:C2/m,id:mp-571258} |
| RD_403166658300_000 | computation | CO in AFLOW crystal prototype AB2_cP12_205_a_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_403182077257_000 | computation | Reference Data From Materials Project: {formula:SnRh,spaceGroup:P2_13,id:mp-317} |
| RD_403187012366_000 | computation | Reference Data From Materials Project: {formula:K2BiPCO7,spaceGroup:P2_1/m,id:mp-772808} |
| RD_403210159296_000 | computation | Reference Data From Materials Project: {formula:TlCr(MoO4)2,spaceGroup:Pmcn,id:mp-645568} |
| RD_403211588881_000 | computation | Reference Data From Materials Project: {formula:AgI,spaceGroup:P6_3mc,id:mp-22894} |
| RD_403212761054_000 | computation | Reference Data From Materials Project: {formula:GdH3,spaceGroup:P6_3/mmc,id:mp-24131} |
| RD_403217860961_000 | computation | Reference Data From Materials Project: {formula:MgTiIr2,spaceGroup:Fm-3m,id:mp-864908} |
| RD_403218812754_000 | computation | Reference Data From Materials Project: {formula:V2Ni(H4O5)2,spaceGroup:C2/c,id:mp-743994} |
| RD_403230349666_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:C2/c,id:mp-762002} |
| RD_403244376514_000 | computation | Reference Data From Materials Project: {formula:CuH6Se2NClO6,spaceGroup:Pnma,id:mp-707509} |
| RD_403266268177_000 | computation | Reference Data From Materials Project: {formula:Y2HfO5,spaceGroup:Cmcm,id:mp-755537} |
| RD_403270359164_000 | computation | Reference Data From Materials Project: {formula:Cu3As2H16C16Br3(NO)2,spaceGroup:P-1,id:mp-605172} |
| RD_403273033921_000 | computation | AlMn in AFLOW crystal prototype A6B_oC28_63_efg_c (MnAl6). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_403282951105_000 | computation | Reference Data From Materials Project: {formula:Li8MnFe7(BO3)8,spaceGroup:P1,id:mp-780443} |
| RD_403286449103_000 | computation | Reference Data From Materials Project: {formula:Na3LiCuPCO7,spaceGroup:P2_1/m,id:mp-775936} |
| RD_403294012134_000 | computation | Reference Data From Materials Project: {formula:Li2VF6,spaceGroup:P2_1,id:mp-767649} |
| RD_403304396235_000 | computation | Reference Data From Materials Project: {formula:LiScI3,spaceGroup:P-6c2,id:mp-28835} |
| RD_403312396725_000 | computation | Reference Data From Materials Project: {formula:Bi3B7O12,spaceGroup:P-1,id:mp-768969} |
| RD_403321423662_000 | computation | Reference Data From Materials Project: {formula:YZr5Si5PO24,spaceGroup:C222,id:mp-532768} |
| RD_403330649014_000 | computation | Reference Data From Materials Project: {formula:UAl2,spaceGroup:P6_3/mmc,id:mp-569744} |
| RD_403352486742_000 | computation | Reference Data From Materials Project: {formula:Ti17(NO4)6,spaceGroup:P-1,id:mp-778978} |
| RD_403369777633_000 | computation | Reference Data From Materials Project: {formula:RbLiMoO4,spaceGroup:Cc,id:mp-566323} |
| RD_403380086789_000 | computation | Reference Data From Materials Project: {formula:TiNiO3,spaceGroup:P1,id:mp-698587} |
| RD_403399221648_000 | computation | Reference Data From Materials Project: {formula:Na3WN3,spaceGroup:Cc,id:mp-16839} |
| RD_403433047981_000 | computation | Reference Data From Materials Project: {formula:GaPt2,spaceGroup:Pmcm,id:mp-2223} |
| RD_403515261962_000 | computation | Reference Data From Materials Project: {formula:GaSeBr7,spaceGroup:Pc,id:mp-23376} |
| RD_403518432875_000 | computation | Reference Data From Materials Project: {formula:BaLu2CuO5,spaceGroup:Pmcn,id:mp-505268} |
| RD_403520177784_000 | computation | Reference Data From Materials Project: {formula:BaFe15O23,spaceGroup:R-3m,id:mp-705834} |
| RD_403520472669_000 | computation | Reference Data From Materials Project: {formula:V2TcOs,spaceGroup:Fm-3m,id:mp-865499} |
| RD_403559933525_000 | computation | AlAu in AFLOW crystal prototype AB4_cP20_198_a_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_403573176958_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:P1,id:mp-765658} |
| RD_403593191170_000 | computation | Reference Data From Materials Project: {formula:Li(Fe3P2)2,spaceGroup:P-6m2,id:mp-758594} |
| RD_403603503150_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_403616322770_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Cu2Sb3O16,spaceGroup:Cm,id:mp-775356} |
| RD_403637246233_000 | computation | Reference Data From Materials Project: {formula:Li7V4O11F,spaceGroup:P1,id:mp-764713} |
| RD_403662492724_000 | computation | Reference Data From Materials Project: {formula:HfTiF6,spaceGroup:Fm-3m,id:mp-37737} |
| RD_403671336165_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(SiO4)2,spaceGroup:P1,id:mp-767996} |
| RD_403672325026_000 | computation | Reference Data From Materials Project: {formula:Li2WS4,spaceGroup:P-42m,id:mp-867695} |
| RD_403692637164_000 | computation | Reference Data From Materials Project: {formula:Rb2CO3,spaceGroup:P2_1/c,id:mp-4138} |
| RD_403742499321_000 | computation | Reference Data From Materials Project: {formula:HfRu,spaceGroup:Pm-3m,id:mp-2802} |
| RD_403745387129_000 | computation | Reference Data From Materials Project: {formula:KCd6H4C12ClO26,spaceGroup:P1,id:mp-720082} |
| RD_403798156465_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_403808661069_000 | computation | Reference Data From Materials Project: {formula:Li4Cr2TeWO12,spaceGroup:P1,id:mp-775566} |
| RD_403830145487_000 | computation | Reference Data From Materials Project: {formula:PrCr2Si2C,spaceGroup:P4/mmm,id:mp-21402} |
| RD_403830348562_000 | computation | Reference Data From Materials Project: {formula:SrLaMn2O6,spaceGroup:I-42m,id:mp-39412} |
| RD_403871583663_000 | computation | Reference Data From Materials Project: {formula:Sm3Sb5O12,spaceGroup:I-43m,id:mp-3154} |
| RD_403877540965_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3P5O18,spaceGroup:C2/c,id:mp-775439} |
| RD_403882183479_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(BO3)2,spaceGroup:P-1,id:mp-770903} |
| RD_403894995771_000 | computation | OSi in AFLOW crystal prototype A2B_mC72_12_gh2i4j_3j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_403957035910_000 | computation | Reference Data From Materials Project: {formula:TbRhO3,spaceGroup:Pbnm,id:mp-5692} |
| RD_403958005913_000 | computation | Reference Data From Materials Project: {formula:ZnH6C2(SO3)2,spaceGroup:Cc,id:mp-698301} |
| RD_403971511900_000 | computation | Reference Data From Materials Project: {formula:GaSb,spaceGroup:F-43m,id:mp-1156} |
| RD_403975932818_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_403985554801_000 | computation | Reference Data From Materials Project: {formula:PaCdPt2,spaceGroup:Fm-3m,id:mp-861974} |
| RD_403987445831_000 | computation | Reference Data From Materials Project: {formula:Ba32Sb7Pb25O96,spaceGroup:Cmmm,id:mp-686499} |
| RD_403990859791_000 | computation | Reference Data From Materials Project: {formula:NpIO,spaceGroup:P4/nmm,id:mp-556939} |
| RD_403991813212_000 | computation | Reference Data From Materials Project: {formula:AlH10N2OF5,spaceGroup:Pnab,id:mp-24618} |
| RD_403993023325_000 | computation | Reference Data From Materials Project: {formula:Li3H6Ir,spaceGroup:Pnma,id:mp-722890} |
| RD_404021570318_000 | computation | Reference Data From Materials Project: {formula:CrSb,spaceGroup:P6_3/mmc,id:mp-1641} |
| RD_404031928312_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cr3O12,spaceGroup:P2/m,id:mp-780214} |
| RD_404038586370_000 | computation | Reference Data From Materials Project: {formula:H4N2O3,spaceGroup:Pbn2_1,id:mp-625664} |
| RD_404042378285_000 | computation | Reference Data From Materials Project: {formula:Nd3Co13B2,spaceGroup:P6/mmm,id:mp-4603} |
| RD_404056870000_000 | computation | Reference Data From Materials Project: {formula:Ba3Gd2(PS4)4,spaceGroup:Pbna,id:mp-684036} |
| RD_404064496879_000 | computation | Reference Data From Materials Project: {formula:Y2MoO6,spaceGroup:C2/c,id:mp-510303} |
| RD_404086864790_000 | computation | Reference Data From Materials Project: {formula:TmBi2ClO4,spaceGroup:P4/mmm,id:mp-546082} |
| RD_404094938700_000 | computation | Reference Data From Materials Project: {formula:Cs2Pt3Se4,spaceGroup:Fmmm,id:mp-14338} |
| RD_404100946373_000 | computation | Reference Data From Materials Project: {formula:SrAl22O34,spaceGroup:P2_1/m,id:mp-531590} |
| RD_404103909010_000 | computation | Reference Data From Materials Project: {formula:Ce3SiPt5,spaceGroup:Imcm,id:mp-569913} |
| RD_404114392236_000 | computation | Reference Data From Materials Project: {formula:Ni3(BiO2)10,spaceGroup:C2,id:mp-698563} |
| RD_404129227264_000 | computation | AlNi in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_404150515012_000 | computation | Reference Data From Materials Project: {formula:Li3Pd,spaceGroup:Fm-3m,id:mp-11489} |
| RD_404154347108_000 | computation | Reference Data From Materials Project: {formula:TiCrP,spaceGroup:P-62m,id:mp-11580} |
| RD_404174206043_000 | computation | Reference Data From Materials Project: {formula:K2LiMnPCO7,spaceGroup:P2_1/m,id:mp-763834} |
| RD_404214390194_000 | computation | Reference Data From Materials Project: {formula:Mn4O7F,spaceGroup:Pc,id:mp-779170} |
| RD_404220880900_000 | computation | Reference Data From Materials Project: {formula:Ca2HoF7,spaceGroup:Cm,id:mp-676867} |
| RD_404225409286_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:Fd-3m,id:mp-563} |
| RD_404228727106_000 | computation | Reference Data From Materials Project: {formula:Li4Ni5(P3O11)2,spaceGroup:P2_1/c,id:mp-504233} |
| RD_404230699387_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3P4(HO4)4,spaceGroup:P2_1/c,id:mp-850031} |
| RD_404230888790_000 | computation | Reference Data From Materials Project: {formula:TbS,spaceGroup:Fm-3m,id:mp-1610} |
| RD_404247825827_000 | computation | Reference Data From Materials Project: {formula:Mn5OF11,spaceGroup:P1,id:mp-767187} |
| RD_404250089683_000 | computation | Reference Data From Materials Project: {formula:CaAcZn2,spaceGroup:Fm-3m,id:mp-864962} |
| RD_404254574712_000 | computation | Reference Data From Materials Project: {formula:RbSO4F,spaceGroup:P-1,id:mp-557001} |
| RD_404255925247_000 | computation | Reference Data From Materials Project: {formula:Al3V,spaceGroup:I4/mmm,id:mp-2554} |
| RD_404259957739_000 | computation | Reference Data From Materials Project: {formula:MnNiSb,spaceGroup:F-43m,id:mp-600124} |
| RD_404260431778_000 | computation | Reference Data From Materials Project: {formula:Nb16N9,spaceGroup:Immm,id:mp-685050} |
| RD_404261170212_000 | computation | Reference Data From Materials Project: {formula:Sm3Ta17O47,spaceGroup:P2/m,id:mp-765640} |
| RD_404268651956_000 | computation | Reference Data From Materials Project: {formula:TaSe2,spaceGroup:R3m,id:mp-7834} |
| RD_404271967901_000 | computation | Reference Data From Materials Project: {formula:LiVOF3,spaceGroup:P2_1/c,id:mp-764682} |
| RD_404281907401_000 | computation | Reference Data From Materials Project: {formula:CaCeHg2,spaceGroup:Fm-3m,id:mp-866040} |
| RD_404282199399_000 | computation | Reference Data From Materials Project: {formula:Li2MnP2O7,spaceGroup:P2_1/c,id:mp-540223} |
| RD_404283691505_000 | computation | FeSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_404291505513_000 | computation | Reference Data From Materials Project: {formula:LiH4SeNO4,spaceGroup:P2_1cn,id:mp-24615} |
| RD_404318984856_000 | computation | Reference Data From Materials Project: {formula:Rb3Ta2S11,spaceGroup:P2_1/c,id:mp-541975} |
| RD_404326585972_000 | computation | Reference Data From Materials Project: {formula:Li7(NiO2)11,spaceGroup:P-1,id:mp-768079} |
| RD_404327287526_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_061979228659_000 and ClusterEnergyAndForces_5atom_Si__TE_061979228659_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_404363769760_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_550550883426_000 and ClusterEnergyAndForces_5atom_Si__TE_550550883426_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_404364991722_000 | computation | Reference Data From Materials Project: {formula:CrTe2,spaceGroup:P-3m1,id:mp-685055} |
| RD_404374906569_000 | computation | Reference Data From Materials Project: {formula:VHg4P2O9,spaceGroup:Pnam,id:mp-565729} |
| RD_404375554518_000 | computation | Reference Data From Materials Project: {formula:Nd2TeO6,spaceGroup:P2_12_12_1,id:mp-31318} |
| RD_404380846916_000 | computation | Reference Data From Materials Project: {formula:BeVRu2,spaceGroup:Fm-3m,id:mp-867874} |
| RD_404388673302_000 | computation | MoSe in AFLOW crystal prototype AB2_hP6_194_c_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_404391324858_000 | computation | CdSe 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_404400240281_000 | computation | Reference Data From Materials Project: {formula:DyZrRu2,spaceGroup:Fm-3m,id:mp-866009} |
| RD_404419071606_000 | computation | Reference Data From Materials Project: {formula:MnFe2O3,spaceGroup:Cmmm,id:mp-761716} |
| RD_404431697554_000 | computation | Reference Data From Materials Project: {formula:Li2AgPd,spaceGroup:Fm-3m,id:mp-865987} |
| RD_404434116633_000 | computation | Reference Data From Materials Project: {formula:CoH22C3(N3O4)2,spaceGroup:Pnnm,id:mp-746670} |
| RD_404440216352_000 | computation | Reference Data From Materials Project: {formula:NbCrO4,spaceGroup:Cmmm,id:mp-690470} |
| RD_404456617234_000 | computation | Reference Data From Materials Project: {formula:GdCuSe2,spaceGroup:P2_1/c,id:mp-510528} |
| RD_404471703553_000 | computation | Reference Data From Materials Project: {formula:USi3,spaceGroup:Pm-3m,id:mp-2800} |
| RD_404473384657_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2(PO4)3,spaceGroup:Pbna,id:mp-851285} |
| RD_404485365182_000 | computation | Reference Data From Materials Project: {formula:Au,spaceGroup:Fm-3m,id:mp-81} |
| RD_404494347528_000 | computation | Reference Data From Materials Project: {formula:Nd,spaceGroup:Im-3m,id:mp-4} |
| RD_404495596977_000 | computation | Reference Data From Materials Project: {formula:Sm3In,spaceGroup:Pm-3m,id:mp-21202} |
| RD_404499051308_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P2_1,id:mp-626074} |
| RD_404507224777_000 | computation | Reference Data From Materials Project: {formula:MoSBr,spaceGroup:F-43m,id:mp-554769} |
| RD_404518930762_000 | computation | Reference Data From Materials Project: {formula:Ti3Hg,spaceGroup:Pm-3n,id:mp-2354} |
| RD_404522940653_000 | computation | Reference Data From Materials Project: {formula:Ni3Ge,spaceGroup:Pm-3m,id:mp-21008} |
| RD_404523566874_000 | computation | Reference Data From Materials Project: {formula:Na3LiMo2(H6O7)2,spaceGroup:R3c,id:mp-735483} |
| RD_404556045681_000 | computation | Reference Data From Materials Project: {formula:Li3FeO4,spaceGroup:C2mm,id:mp-764163} |
| RD_404562581775_000 | computation | Reference Data From Materials Project: {formula:Na2Th(PO4)2,spaceGroup:C2/c,id:mp-555861} |
| RD_404564019166_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:Cc,id:mp-761529} |
| RD_404579568601_000 | computation | Reference Data From Materials Project: {formula:LiBiB2O5,spaceGroup:C2,id:mp-755256} |
| RD_404594233140_000 | computation | Reference Data From Materials Project: {formula:Pm2ZnSn,spaceGroup:Fm-3m,id:mp-862734} |
| RD_404603740852_000 | computation | Reference Data From Materials Project: {formula:SrCa(CO3)2,spaceGroup:Pmc2_1,id:mp-559653} |
| RD_404604122575_000 | computation | Reference Data From Materials Project: {formula:Th2N3,spaceGroup:P-3m1,id:mp-1940} |
| RD_404613336986_000 | computation | Reference Data From Materials Project: {formula:Pm2AgRu,spaceGroup:Fm-3m,id:mp-862991} |
| RD_404619349532_000 | computation | Reference Data From Materials Project: {formula:MgSbPd,spaceGroup:F-43m,id:mp-10183} |
| RD_404647073250_000 | computation | Reference Data From Materials Project: {formula:Ba2HoSbO6,spaceGroup:Fm-3m,id:mp-6687} |
| RD_404649145119_000 | computation | Reference Data From Materials Project: {formula:DyAgGe,spaceGroup:P-62m,id:mp-567574} |
| RD_404654921610_000 | computation | Reference Data From Materials Project: {formula:Ti3NbCu2(PO4)6,spaceGroup:R3,id:mp-776025} |
| RD_404661962509_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_404663100345_000 | computation | Reference Data From Materials Project: {formula:Y13Ho3O24,spaceGroup:P1,id:mp-765476} |
| RD_404664379794_000 | computation | Reference Data From Materials Project: {formula:PbI2,spaceGroup:R-3m,id:mp-672671} |
| RD_404681220215_000 | computation | Reference Data From Materials Project: {formula:V3Cr(PO4)6,spaceGroup:R3,id:mp-775008} |
| RD_404682469610_000 | computation | Reference Data From Materials Project: {formula:Ce2Ti2O7,spaceGroup:Fd-3m,id:mp-755065} |
| RD_404707163447_000 | computation | Reference Data From Materials Project: {formula:PuCo2,spaceGroup:Fd-3m,id:mp-863} |
| RD_404712664764_000 | computation | Reference Data From Materials Project: {formula:K2CuAs,spaceGroup:Cmcm,id:mp-15684} |
| RD_404713125443_000 | computation | Reference Data From Materials Project: {formula:Y2Bi2O7,spaceGroup:Fd-3m,id:mp-769359} |
| RD_404719874890_000 | computation | Reference Data From Materials Project: {formula:Ca3PbO,spaceGroup:Pm-3m,id:mp-20273} |
| RD_404726743927_000 | computation | Reference Data From Materials Project: {formula:PrMn7O12,spaceGroup:Im3,id:mp-19354} |
| RD_404739379630_000 | computation | Reference Data From Materials Project: {formula:Y2MgAl,spaceGroup:Fm-3m,id:mp-865602} |
| RD_404752399576_000 | computation | Reference Data From Materials Project: {formula:Ca4I6O,spaceGroup:P6_3mc,id:mp-755949} |
| RD_404758726949_000 | computation | Reference Data From Materials Project: {formula:LiDy2Al,spaceGroup:Fm-3m,id:mp-861913} |
| RD_404767560700_000 | computation | Reference Data From Materials Project: {formula:K3SbTe3,spaceGroup:P2_13,id:mp-5626} |
| RD_404796708848_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-675993} |
| RD_404816448394_000 | computation | Reference Data From Materials Project: {formula:Ni(AgO)2,spaceGroup:R-3m,id:mp-19405} |
| RD_404834326129_000 | computation | Reference Data From Materials Project: {formula:Mn2Fe3(SiO4)3,spaceGroup:Ia-3d,id:mp-567109} |
| RD_404902190163_000 | computation | Reference Data From Materials Project: {formula:Rb2CuH12(SO7)2,spaceGroup:P2_1/c,id:mp-24197} |
| RD_404905428547_000 | computation | Reference Data From Materials Project: {formula:Dy2C(NO)2,spaceGroup:P-3m1,id:mp-13038} |
| RD_404905518963_000 | computation | Reference Data From Materials Project: {formula:Li2V(Si2O5)3,spaceGroup:Cc,id:mp-767777} |
| RD_404910503315_000 | computation | Reference Data From Materials Project: {formula:K2PdN2(ClO2)2,spaceGroup:P1,id:mp-613733} |
| RD_404916205926_000 | computation | Reference Data From Materials Project: {formula:Sn3Ru2,spaceGroup:P-4c2,id:mp-680677} |
| RD_404938738964_000 | computation | Reference Data From Materials Project: {formula:Na3VH6O7,spaceGroup:R3,id:mp-643263} |
| RD_404953331449_000 | computation | Reference Data From Materials Project: {formula:Y3ReB7,spaceGroup:Cmcm,id:mp-569002} |
| RD_404954272638_000 | computation | Reference Data From Materials Project: {formula:Sr,spaceGroup:P6_3/mmc,id:mp-867202} |
| RD_404967965715_000 | computation | Reference Data From Materials Project: {formula:CdFe2Sb2(PO4)6,spaceGroup:R-3,id:mp-703231} |
| RD_404971095822_000 | computation | Reference Data From Materials Project: {formula:GdRh5,spaceGroup:P6/mmm,id:mp-571283} |
| RD_405000642334_000 | computation | Reference Data From Materials Project: {formula:Li11Ti12(NiO8)4,spaceGroup:R32,id:mp-765649} |
| RD_405004668498_000 | computation | Reference Data From Materials Project: {formula:RbVCl3,spaceGroup:P6_3/mmc,id:mp-23319} |
| RD_405006557014_000 | computation | Reference Data From Materials Project: {formula:Ba3PbO,spaceGroup:Pm-3m,id:mp-29242} |
| RD_405017425884_000 | computation | Reference Data From Materials Project: {formula:Li2VCr(P2O7)2,spaceGroup:P2_1,id:mp-763855} |
| RD_405026690572_000 | computation | Reference Data From Materials Project: {formula:Fe3(SiO4)2,spaceGroup:P1,id:mp-850744} |
| RD_405047243145_000 | computation | Reference Data From Materials Project: {formula:LiVP2O7,spaceGroup:P2_1/m,id:mp-763562} |
| RD_405047268059_000 | computation | Reference Data From Materials Project: {formula:Sm(GeRh)2,spaceGroup:I4/mmm,id:mp-5161} |
| RD_405066588657_000 | computation | Reference Data From Materials Project: {formula:KRb5Zn4Sn5S17,spaceGroup:P1,id:mp-677017} |
| RD_405071562631_000 | computation | Reference Data From Materials Project: {formula:LiTl3(MoO4)2,spaceGroup:P6_3mc,id:mp-620862} |
| RD_405106143000_000 | computation | Reference Data From Materials Project: {formula:Li5GeAs3,spaceGroup:Cc,id:mp-675964} |
| RD_405119750032_000 | computation | Reference Data From Materials Project: {formula:EuCu(MoO4)2,spaceGroup:Pcab,id:mp-582495} |
| RD_405122794462_000 | computation | Reference Data From Materials Project: {formula:Li2CaIn,spaceGroup:Fm-3m,id:mp-865890} |
| RD_405131612848_000 | computation | Reference Data From Materials Project: {formula:Li5V2P5O18,spaceGroup:P-1,id:mp-32510} |
| RD_405134919417_000 | computation | Reference Data From Materials Project: {formula:Tm2GaOs,spaceGroup:Fm-3m,id:mp-865339} |
| RD_405148341168_000 | computation | Ge in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_405173098964_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2Co3O10,spaceGroup:P1,id:mp-868152} |
| RD_405173612360_000 | computation | Reference Data From Materials Project: {formula:Na(WO3)9,spaceGroup:R-3,id:mp-761363} |
| RD_405197540919_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_405201170692_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P2_1/c,id:mp-762079} |
| RD_405233331846_000 | computation | Reference Data From Materials Project: {formula:TbPt3,spaceGroup:Pm-3m,id:mp-1549} |
| RD_405283744647_000 | computation | Reference Data From Materials Project: {formula:Er5CoSb2,spaceGroup:Pcmn,id:mp-510595} |
| RD_405300032076_000 | computation | Reference Data From Materials Project: {formula:Ce(FeGe)2,spaceGroup:I4/mmm,id:mp-21882} |
| RD_405300172984_000 | computation | Reference Data From Materials Project: {formula:FeBiO3,spaceGroup:Pm-3m,id:mp-561388} |
| RD_405319458251_000 | computation | Reference Data From Materials Project: {formula:Ce3AlC,spaceGroup:Pm-3m,id:mp-10036} |
| RD_405332926168_000 | computation | Reference Data From Materials Project: {formula:ZrI4,spaceGroup:P-1,id:mp-541112} |
| RD_405357191545_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:P1,id:mp-780914} |
| RD_405371429786_000 | computation | Reference Data From Materials Project: {formula:Nb9VO25,spaceGroup:I-4,id:mp-774246} |
| RD_405377839316_000 | computation | Reference Data From Materials Project: {formula:Ti,spaceGroup:P6/mmm,id:mp-72} |
| RD_405379135092_000 | computation | Reference Data From Materials Project: {formula:Li7Ti7Nb5O30,spaceGroup:P3,id:mp-767392} |
| RD_405379866397_000 | computation | Reference Data From Materials Project: {formula:TaFeO4,spaceGroup:Pbcn,id:mp-769895} |
| RD_405380616489_000 | computation | Reference Data From Materials Project: {formula:Y4CdRu,spaceGroup:F-43m,id:mp-568156} |
| RD_405392132234_000 | computation | Reference Data From Materials Project: {formula:V3Pb5ClO12,spaceGroup:P6_3/m,id:mp-628782} |
| RD_405396488355_000 | computation | AlN in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_405413827660_000 | computation | Reference Data From Materials Project: {formula:Ce4Te3N2,spaceGroup:Pnam,id:mp-641183} |
| RD_405422018048_000 | computation | Reference Data From Materials Project: {formula:NaVAsO5,spaceGroup:P2_1/c,id:mp-19621} |
| RD_405424438733_000 | computation | OZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_405441343511_000 | computation | Reference Data From Materials Project: {formula:VO2F,spaceGroup:P1,id:mp-764002} |
| RD_405441836877_000 | computation | Reference Data From Materials Project: {formula:Ag2Hg7(P4I3)2,spaceGroup:C2/m,id:mp-672339} |
| RD_405450756615_000 | computation | Reference Data From Materials Project: {formula:Pr2Co2I,spaceGroup:P6_3/mmc,id:mp-567727} |
| RD_405512692358_000 | computation | PtV in AFLOW crystal prototype A8B_tI18_139_hi_a (Pt8Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_405513067936_000 | computation | Reference Data From Materials Project: {formula:V2H,spaceGroup:I4_1/amd,id:mp-642659} |
| RD_405515708782_000 | computation | Reference Data From Materials Project: {formula:Eu(DySe2)2,spaceGroup:Pmnb,id:mp-645690} |
| RD_405520648421_000 | computation | Reference Data From Materials Project: {formula:MgPd3,spaceGroup:Pm-3m,id:mp-7753} |
| RD_405525673784_000 | computation | Reference Data From Materials Project: {formula:FeCl3,spaceGroup:P312,id:mp-583463} |
| RD_405535407110_000 | computation | Reference Data From Materials Project: {formula:CeBO3,spaceGroup:Pmnb,id:mp-20882} |
| RD_405537232339_000 | computation | Reference Data From Materials Project: {formula:Li4MnOF5,spaceGroup:C2/m,id:mp-765201} |
| RD_405543681122_000 | computation | Reference Data From Materials Project: {formula:CaSmCuClO3,spaceGroup:P4/nmm,id:mp-620364} |
| RD_405581382861_000 | computation | Reference Data From Materials Project: {formula:K2Sb4S7,spaceGroup:C2/c,id:mp-27749} |
| RD_405583244938_000 | computation | Reference Data From Materials Project: {formula:Zn(SbO3)2,spaceGroup:P4_2/mnm,id:mp-3188} |
| RD_405607336884_000 | computation | Reference Data From Materials Project: {formula:LiVOF3,spaceGroup:Pb2_1a,id:mp-765498} |
| RD_405611622433_000 | computation | Reference Data From Materials Project: {formula:In11Cu9Se20,spaceGroup:I-4,id:mp-677803} |
| RD_405622063679_000 | computation | Reference Data From Materials Project: {formula:Pr4RuI5,spaceGroup:C2/m,id:mp-28736} |
| RD_405629406535_000 | computation | Reference Data From Materials Project: {formula:NaMnP2H10NO10,spaceGroup:Cc,id:mp-761339} |
| RD_405635548770_000 | computation | Reference Data From Materials Project: {formula:Nd(Sb3Os)4,spaceGroup:Im3,id:mp-3569} |
| RD_405638901021_000 | computation | Reference Data From Materials Project: {formula:EuCd,spaceGroup:Pm-3m,id:mp-580236} |
| RD_405642901121_000 | computation | Reference Data From Materials Project: {formula:YTl5Cu2(NO2)12,spaceGroup:Pn3,id:mp-21963} |
| RD_405646511590_000 | computation | Reference Data From Materials Project: {formula:Sr6Te6O17,spaceGroup:C2/c,id:mp-706599} |
| RD_405660600833_000 | computation | Reference Data From Materials Project: {formula:MnSbIr,spaceGroup:F-43m,id:mp-10154} |
| RD_405668040265_000 | computation | Reference Data From Materials Project: {formula:Cr(PO3)3,spaceGroup:P-6c2,id:mp-31669} |
| RD_405682026681_000 | computation | OSi in AFLOW crystal prototype A2B_oC24_20_abc_c (Orthorhombic Tridymite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_405684144911_000 | computation | Reference Data From Materials Project: {formula:SmGaSb2,spaceGroup:C222_1,id:mp-10393} |
| RD_405695696503_000 | computation | Reference Data From Materials Project: {formula:Ce3(Al3Ru)4,spaceGroup:P6_3/mmc,id:mp-31079} |
| RD_405698827336_000 | computation | Reference Data From Materials Project: {formula:Cs2NaTlF6,spaceGroup:Fm-3m,id:mp-13800} |
| RD_405700226458_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P2_1/m,id:mp-25536} |
| RD_405701141656_000 | computation | Reference Data From Materials Project: {formula:Li3Sb2(PO4)3,spaceGroup:P2_1/c,id:mp-775486} |
| RD_405701421369_000 | computation | Reference Data From Materials Project: {formula:Co3OF5,spaceGroup:C2/m,id:mp-777634} |
| RD_405743470509_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:Cm,id:mp-850245} |
| RD_405764123161_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_405766726036_000 | computation | Reference Data From Materials Project: {formula:YbLi2Ge,spaceGroup:Fm-3m,id:mp-865735} |
| RD_405785408620_000 | computation | Reference Data From Materials Project: {formula:Sm2TeO6,spaceGroup:P321,id:mp-778052} |
| RD_405813300655_000 | computation | Reference Data From Materials Project: {formula:Ba2H6Os,spaceGroup:Fm-3m,id:mp-697044} |
| RD_405822474141_000 | computation | Reference Data From Materials Project: {formula:CuAgS,spaceGroup:Ccmm,id:mp-8911} |
| RD_405824366328_000 | computation | Reference Data From Materials Project: {formula:K14(Tl7Cd3)3,spaceGroup:P-62m,id:mp-569896} |
| RD_405838223600_000 | computation | Reference Data From Materials Project: {formula:K2CuPb(NO2)6,spaceGroup:F23,id:mp-608162} |
| RD_405843409272_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-765395} |
| RD_405844836989_000 | computation | Reference Data From Materials Project: {formula:KCuF3,spaceGroup:Pm-3m,id:mp-5566} |
| RD_405852962752_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Cu, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-30) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_405854883289_000 | computation | SeZn 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_405860660841_000 | computation | Te in AFLOW crystal prototype A_cP1_221_a (alpha-Po). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_405874817330_000 | computation | Reference Data From Materials Project: {formula:Co3(SeO3)4,spaceGroup:P2_1/c,id:mp-775276} |
| RD_405890644067_000 | computation | BN in AFLOW crystal prototype AB_oP8_62_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_405898569898_000 | computation | Reference Data From Materials Project: {formula:Ga2BSb,spaceGroup:Fm-3m,id:mp-631553} |
| RD_405899829766_000 | computation | Reference Data From Materials Project: {formula:Ho5Sn3,spaceGroup:P6_3/mcm,id:mp-30735} |
| RD_405916617630_000 | computation | Reference Data From Materials Project: {formula:ZnSnP2,spaceGroup:I-42d,id:mp-4175} |
| RD_405929539697_000 | computation | Reference Data From Materials Project: {formula:Ba5Os3NO18,spaceGroup:P6_3cm,id:mp-628618} |
| RD_405938202466_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P2_1nb,id:mp-762638} |
| RD_405950895388_000 | computation | Reference Data From Materials Project: {formula:Tm2AgOs,spaceGroup:Fm-3m,id:mp-865279} |
| RD_405956986412_000 | computation | Reference Data From Materials Project: {formula:Cd2Te2O7,spaceGroup:P-1,id:mp-30940} |
| RD_405958761210_000 | computation | Reference Data From Materials Project: {formula:Li2V3(CO3)6,spaceGroup:P-1,id:mp-763569} |
| RD_405961359651_000 | computation | Reference Data From Materials Project: {formula:BaCaBO3F,spaceGroup:P1,id:mp-694911} |
| RD_405964669090_000 | computation | Reference Data From Materials Project: {formula:Sm3Ti3(SeO4)2,spaceGroup:P2_1/m,id:mp-18082} |
| RD_405984369793_000 | computation | Reference Data From Materials Project: {formula:Mn13Si2SbO24,spaceGroup:P31m,id:mp-578820} |
| RD_405991801883_000 | computation | Reference Data From Materials Project: {formula:Rb4N4O3,spaceGroup:P1,id:mp-674708} |
| RD_406010643481_000 | computation | Reference Data From Materials Project: {formula:Li2MnP3O10,spaceGroup:P2_1/m,id:mp-863881} |
| RD_406041733012_000 | computation | Reference Data From Materials Project: {formula:Ni21(SnB3)2,spaceGroup:Fm-3m,id:mp-21573} |
| RD_406070469604_000 | computation | Reference Data From Materials Project: {formula:TiMn4O10,spaceGroup:C2/m,id:mp-777945} |
| RD_406081571281_000 | computation | Reference Data From Materials Project: {formula:CdSeO4,spaceGroup:Pmn2_1,id:mp-772052} |
| RD_406085088005_000 | computation | Reference Data From Materials Project: {formula:LaB6,spaceGroup:Pm-3m,id:mp-2680} |
| RD_406103866647_000 | computation | MnO in AFLOW crystal prototype A2B3_cI80_206_ad_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_406107075060_000 | computation | Reference Data From Materials Project: {formula:In,spaceGroup:Fm-3m,id:mp-85} |
| RD_406115599058_000 | computation | Reference Data From Materials Project: {formula:Mg3Pt,spaceGroup:P6_3cm,id:mp-18707} |
| RD_406120023413_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_466230069503_000 and ClusterEnergyAndForces_5atom_Si__TE_466230069503_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_406130174424_000 | computation | Reference Data From Materials Project: {formula:H4N2O3,spaceGroup:Pbn2_1,id:mp-625631} |
| RD_406131257862_000 | computation | Reference Data From Materials Project: {formula:NbAlNi2,spaceGroup:Fm-3m,id:mp-4813} |
| RD_406142830824_000 | computation | Reference Data From Materials Project: {formula:Eu3Sb5O12,spaceGroup:I-43m,id:mp-505043} |
| RD_406148980136_000 | computation | Reference Data From Materials Project: {formula:Ta3SnS6,spaceGroup:P6_3/mcm,id:mp-9132} |
| RD_406153598194_000 | computation | Reference Data From Materials Project: {formula:TlSbO3,spaceGroup:P-31c,id:mp-557787} |
| RD_406158878432_000 | computation | Reference Data From Materials Project: {formula:NaCdSb,spaceGroup:Pmnb,id:mp-13459} |
| RD_406176638126_000 | computation | Reference Data From Materials Project: {formula:NpGe3,spaceGroup:Pm-3m,id:mp-20365} |
| RD_406179261209_000 | computation | Reference Data From Materials Project: {formula:Mg3P2,spaceGroup:Ia3,id:mp-2514} |
| RD_406181653087_000 | computation | AgO in AFLOW crystal prototype A3B_hP8_162_k_c (metal-oxide; Ag6O2, ICSD #26557). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_406187257656_000 | computation | Reference Data From Materials Project: {formula:Er4Sb3,spaceGroup:I-43d,id:mp-12052} |
| RD_406188195502_000 | computation | CV in AFLOW crystal prototype A5B6_hP33_151_3a2b_3c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_406205286986_000 | computation | Reference Data From Materials Project: {formula:MgScGa,spaceGroup:F-43m,id:mp-961665} |
| RD_406232025984_000 | computation | Reference Data From Materials Project: {formula:Rb2Sb2OF10,spaceGroup:P2_1/c,id:mp-560504} |
| RD_406233841613_000 | computation | Reference Data From Materials Project: {formula:V5BO9,spaceGroup:Cmc2_1,id:mp-770506} |
| RD_406233992019_000 | computation | Reference Data From Materials Project: {formula:Sc3TlB,spaceGroup:Pm-3m,id:mp-10140} |
| RD_406248485931_000 | computation | Reference Data From Materials Project: {formula:Ho(SiPt)2,spaceGroup:I4/mmm,id:mp-571665} |
| RD_406248787493_000 | computation | Reference Data From Materials Project: {formula:Sr6Sb6S17,spaceGroup:P2_12_12_1,id:mp-16061} |
| RD_406248971565_000 | computation | Reference Data From Materials Project: {formula:NaLi2BO3,spaceGroup:P2_1/c,id:mp-560189} |
| RD_406251133202_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)4,spaceGroup:Pbcn,id:mp-763747} |
| RD_406253533336_000 | computation | Reference Data From Materials Project: {formula:CoOF,spaceGroup:P2_1nm,id:mp-778833} |
| RD_406282724123_000 | computation | Reference Data From Materials Project: {formula:NbFeO4,spaceGroup:P2/c,id:mp-608348} |
| RD_406284712134_000 | computation | Reference Data From Materials Project: {formula:TlGaCl4,spaceGroup:Pmcn,id:mp-570609} |
| RD_406303462212_000 | computation | Reference Data From Materials Project: {formula:Re2PbO8,spaceGroup:P31m,id:mp-29305} |
| RD_406313943071_000 | computation | Reference Data From Materials Project: {formula:Dy2O3,spaceGroup:Pn-3m,id:mp-673165} |
| RD_406325394500_000 | computation | Reference Data From Materials Project: {formula:CeHg,spaceGroup:Pm-3m,id:mp-702} |
| RD_406332130530_000 | computation | Reference Data From Materials Project: {formula:LiMn2P2(O4F)2,spaceGroup:P1,id:mp-763273} |
| RD_406335723031_000 | computation | Reference Data From Materials Project: {formula:CeAl2Pt3,spaceGroup:P6/mmm,id:mp-7225} |
| RD_406361034030_000 | computation | Reference Data From Materials Project: {formula:Eu4Cl6O,spaceGroup:P6_3mc,id:mp-28546} |
| RD_406381909693_000 | computation | Reference Data From Materials Project: {formula:Li2V5O10,spaceGroup:P-1,id:mp-762287} |
| RD_406382127549_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I2mb,id:mp-555251} |
| RD_406411572555_000 | computation | Reference Data From Materials Project: {formula:PmLi2Tl,spaceGroup:Fm-3m,id:mp-862934} |
| RD_406430709819_000 | computation | Reference Data From Materials Project: {formula:YTaRu2,spaceGroup:Fm-3m,id:mp-865519} |
| RD_406439443206_000 | computation | Reference Data From Materials Project: {formula:PbI2,spaceGroup:P-3m1,id:mp-22893} |
| RD_406447909249_000 | computation | Reference Data From Materials Project: {formula:Sm4FeSe6O,spaceGroup:P6_3mc,id:mp-19595} |
| RD_406462776236_000 | computation | Reference Data From Materials Project: {formula:NaBeSb,spaceGroup:P6_3/mmc,id:mp-9574} |
| RD_406475010516_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_451469574799_000 and ClusterEnergyAndForces_7atom_Si__TE_451469574799_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_406482592371_000 | computation | Reference Data From Materials Project: {formula:Ta5Ga3,spaceGroup:P6_3/mcm,id:mp-30668} |
| RD_406535825431_000 | computation | Reference Data From Materials Project: {formula:Li2FeBO4,spaceGroup:C2/m,id:mp-769698} |
| RD_406545849009_000 | computation | Reference Data From Materials Project: {formula:Y7DyO12,spaceGroup:I2_12_12_1,id:mp-766292} |
| RD_406550921869_000 | computation | Reference Data From Materials Project: {formula:Ba3NaNd3(Si3O10)2,spaceGroup:C2cm,id:mp-559502} |
| RD_406559608769_000 | computation | Reference Data From Materials Project: {formula:MnFeO3,spaceGroup:P1,id:mp-765098} |
| RD_406566250523_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-765134} |
| RD_406568115623_000 | computation | Reference Data From Materials Project: {formula:KY(MoO4)2,spaceGroup:Pcnb,id:mp-19499} |
| RD_406576922673_000 | computation | Reference Data From Materials Project: {formula:KVPbO4,spaceGroup:Pmnb,id:mp-562135} |
| RD_406607690461_000 | computation | Reference Data From Materials Project: {formula:Ac2SiCu,spaceGroup:Fm-3m,id:mp-867122} |
| RD_406612064217_000 | computation | Reference Data From Materials Project: {formula:NaCaMgAl(SiO3)4,spaceGroup:Pc,id:mp-720244} |
| RD_406637768221_000 | computation | Reference Data From Materials Project: {formula:UO3,spaceGroup:Pm-3m,id:mp-375} |
| RD_406638330316_000 | computation | Reference Data From Materials Project: {formula:Tl2SO3,spaceGroup:P2_1/c,id:mp-690541} |
| RD_406654156961_000 | computation | Reference Data From Materials Project: {formula:Ba2Pb,spaceGroup:Pmnb,id:mp-21246} |
| RD_406680165825_000 | computation | Reference Data From Materials Project: {formula:DyBiRh,spaceGroup:P-62m,id:mp-30307} |
| RD_406694963306_000 | computation | Reference Data From Materials Project: {formula:ErCdRh2,spaceGroup:Fm-3m,id:mp-863739} |
| RD_406697927673_000 | computation | Reference Data From Materials Project: {formula:Li3V2(O2F)2,spaceGroup:Cm,id:mp-763333} |
| RD_406713027950_000 | computation | Reference Data From Materials Project: {formula:Rb2Hg2PdBr8,spaceGroup:C2/m,id:mp-567515} |
| RD_406726145154_000 | computation | Reference Data From Materials Project: {formula:VCr3(PO4)6,spaceGroup:R3,id:mp-774402} |
| RD_406752882270_000 | computation | Reference Data From Materials Project: {formula:Li4V3Fe2Ni3O16,spaceGroup:P1,id:mp-780933} |
| RD_406758755548_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-780507} |
| RD_406796208690_000 | computation | Reference Data From Materials Project: {formula:SbH6C2I,spaceGroup:Pbca,id:mp-582587} |
| RD_406799575792_000 | computation | Reference Data From Materials Project: {formula:UMoC2,spaceGroup:Pmnb,id:mp-3991} |
| RD_406836212979_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_406861617854_000 | computation | Reference Data From Materials Project: {formula:KSn2H36C12(Se2N)3,spaceGroup:P-1,id:mp-708999} |
| RD_406865072186_000 | computation | Reference Data From Materials Project: {formula:AlFe2Ni,spaceGroup:Fm-3m,id:mp-31186} |
| RD_406866187228_000 | computation | Reference Data From Materials Project: {formula:LiAsS2,spaceGroup:Cc,id:mp-555874} |
| RD_406866671774_000 | computation | Reference Data From Materials Project: {formula:Cd3As2,spaceGroup:Pn-3m,id:mp-10762} |
| RD_406875903513_000 | computation | Reference Data From Materials Project: {formula:LiThAu2,spaceGroup:Fm-3m,id:mp-865940} |
| RD_406876493048_000 | computation | Reference Data From Materials Project: {formula:Tb2Pt,spaceGroup:Pmnb,id:mp-11551} |
| RD_406888447843_000 | computation | Reference Data From Materials Project: {formula:Na6CoO4,spaceGroup:P6_3mc,id:mp-764061} |
| RD_406906619970_000 | computation | Reference Data From Materials Project: {formula:Gd,spaceGroup:Fm-3m,id:mp-614502} |
| RD_406937589750_000 | computation | Reference Data From Materials Project: {formula:SmTl,spaceGroup:Pm-3m,id:mp-11568} |
| RD_406952691143_000 | computation | Reference Data From Materials Project: {formula:Sm2MnTe5Cl2O13,spaceGroup:P2_1/c,id:mp-565356} |
| RD_406986581634_000 | computation | Reference Data From Materials Project: {formula:LiFe2P2HO8,spaceGroup:P2/c,id:mp-850747} |
| RD_407019342703_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:R-3,id:mp-773708} |
| RD_407079034137_000 | computation | Reference Data From Materials Project: {formula:Sc6Si7Ni16,spaceGroup:Fm-3m,id:mp-5382} |
| RD_407086113024_000 | computation | Reference Data From Materials Project: {formula:Ba5Nb4O15,spaceGroup:P-3m1,id:mp-3563} |
| RD_407088837560_000 | computation | Reference Data From Materials Project: {formula:EuCuBi,spaceGroup:P6_3/mmc,id:mp-635456} |
| RD_407091578757_000 | computation | Reference Data From Materials Project: {formula:LiP4WO12,spaceGroup:P-1,id:mp-763459} |
| RD_407104520574_000 | computation | Reference Data From Materials Project: {formula:U2Co3O8,spaceGroup:Pnmn,id:mp-25682} |
| RD_407116764050_000 | computation | NiTi in AFLOW crystal prototype A3B_hP16_194_gh_ac (Ni3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_407130851827_000 | computation | Reference Data From Materials Project: {formula:TaN,spaceGroup:P-6m2,id:mp-1459} |
| RD_407145923959_000 | computation | Reference Data From Materials Project: {formula:NaB9Se8,spaceGroup:P-3,id:mp-640950} |
| RD_407169540481_000 | computation | Reference Data From Materials Project: {formula:Sr2MnP3O11,spaceGroup:P2_1/c,id:mp-565283} |
| RD_407170996564_000 | computation | Reference Data From Materials Project: {formula:K3NaCr2O8,spaceGroup:C2/c,id:mp-18964} |
| RD_407174867086_000 | computation | Reference Data From Materials Project: {formula:Li2MnCr3O8,spaceGroup:P6_3mc,id:mp-775608} |
| RD_407183063014_000 | computation | Reference Data From Materials Project: {formula:Lu2Ga3Co,spaceGroup:P6_3/mmc,id:mp-31190} |
| RD_407229403008_000 | computation | Reference Data From Materials Project: {formula:YbAgPd2,spaceGroup:Fm-3m,id:mp-866177} |
| RD_407229558057_000 | computation | Reference Data From Materials Project: {formula:ScSiCu,spaceGroup:P-62m,id:mp-15322} |
| RD_407233044086_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2P4HO14,spaceGroup:P-1,id:mp-780148} |
| RD_407252288147_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_244147573245_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_244147573245_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_407253853094_000 | computation | Reference Data From Materials Project: {formula:Ho2Hf2O7,spaceGroup:Fd-3m,id:mp-554082} |
| RD_407277299550_000 | computation | Reference Data From Materials Project: {formula:Sc6Te2Rh,spaceGroup:P-62m,id:mp-31072} |
| RD_407293512692_000 | computation | Reference Data From Materials Project: {formula:K2UO4,spaceGroup:I4/mmm,id:mp-3808} |
| RD_407296862015_000 | computation | Reference Data From Materials Project: {formula:U(WO4)2,spaceGroup:Pcab,id:mp-704795} |
| RD_407297378587_000 | computation | Reference Data From Materials Project: {formula:KSi,spaceGroup:P-43n,id:mp-1217} |
| RD_407306020480_000 | computation | Reference Data From Materials Project: {formula:K3H5Pt,spaceGroup:P4/mbm,id:mp-642821} |
| RD_407352570325_000 | computation | Reference Data From Materials Project: {formula:Hg3PClO4,spaceGroup:P2_13,id:mp-558585} |
| RD_407384683837_000 | computation | OTi in AFLOW crystal prototype A3B2_hR10_167_e_c (O3V2 binary oxide (R. Friedrich), ICSD #94768). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_407394071638_000 | computation | Reference Data From Materials Project: {formula:Cs7O,spaceGroup:P-6m2,id:mp-561735} |
| RD_407400474343_000 | computation | Reference Data From Materials Project: {formula:NaAlF4,spaceGroup:P4/mmm,id:mp-7723} |
| RD_407415717050_000 | computation | Reference Data From Materials Project: {formula:TbRe2SiC,spaceGroup:Cmcm,id:mp-569505} |
| RD_407442085749_000 | computation | Reference Data From Materials Project: {formula:Ti3Ag,spaceGroup:Pm-3m,id:mp-621131} |
| RD_407449500854_000 | computation | Reference Data From Materials Project: {formula:K2S,spaceGroup:P6_3/mmc,id:mp-559278} |
| RD_407453399396_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ca, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-132) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_407523914565_000 | computation | Reference Data From Materials Project: {formula:Li5BiS4,spaceGroup:Pbca,id:mp-766390} |
| RD_407527727258_000 | computation | Reference Data From Materials Project: {formula:SbH2(NF2)3,spaceGroup:Pmc2_1,id:mp-697087} |
| RD_407529400769_000 | computation | Reference Data From Materials Project: {formula:NaB15,spaceGroup:Imma,id:mp-2315} |
| RD_407542983539_000 | computation | Reference Data From Materials Project: {formula:Th10N9F13,spaceGroup:P-4m2,id:mp-677238} |
| RD_407571794254_000 | computation | Reference Data From Materials Project: {formula:Ba(TeP2)2,spaceGroup:Pmcn,id:mp-31275} |
| RD_407572629241_000 | computation | Reference Data From Materials Project: {formula:NaV8O20,spaceGroup:P1,id:mp-868303} |
| RD_407574839001_000 | computation | Reference Data From Materials Project: {formula:Eu2Ga3Ir,spaceGroup:P6_3/mmc,id:mp-609413} |
| RD_407593572448_000 | computation | Reference Data From Materials Project: {formula:MnSi,spaceGroup:P2_13,id:mp-1431} |
| RD_407595953968_000 | computation | Reference Data From Materials Project: {formula:Li3Cr4(PO4)6,spaceGroup:P-1,id:mp-767848} |
| RD_407604022987_000 | computation | Reference Data From Materials Project: {formula:TaPd3,spaceGroup:P6_3/mmc,id:mp-582360} |
| RD_407614752224_000 | computation | Reference Data From Materials Project: {formula:FeCu3S8,spaceGroup:P2_1/c,id:mp-685605} |
| RD_407617135009_000 | computation | Reference Data From Materials Project: {formula:KC,spaceGroup:I4_1/acd,id:mp-243} |
| RD_407625653020_000 | computation | Reference Data From Materials Project: {formula:TiAu,spaceGroup:Pm-3m,id:mp-11259} |
| RD_407628023411_000 | computation | Reference Data From Materials Project: {formula:Mg3(Al9Cr)2,spaceGroup:Fd-3m,id:mp-3778} |
| RD_407629239929_000 | computation | MnSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_407665171246_000 | computation | Reference Data From Materials Project: {formula:Y3SiCuSe7,spaceGroup:P6_3,id:mp-568638} |
| RD_407677606906_000 | computation | Reference Data From Materials Project: {formula:Ti2CuS4,spaceGroup:R-3m,id:mp-559918} |
| RD_407698366826_000 | computation | Reference Data From Materials Project: {formula:Tl4Sn5S12,spaceGroup:P-1,id:mp-29303} |
| RD_407698386341_000 | computation | Reference Data From Materials Project: {formula:Na12NbO7,spaceGroup:R-3,id:mp-756093} |
| RD_407722160988_000 | computation | Reference Data From Materials Project: {formula:Sr2CaI6,spaceGroup:P-31m,id:mp-754710} |
| RD_407743877299_000 | computation | Reference Data From Materials Project: {formula:LaB2Rh3,spaceGroup:P6/mmm,id:mp-3465} |
| RD_407745044145_000 | computation | Reference Data From Materials Project: {formula:YbZnSn,spaceGroup:P6_3mc,id:mp-11831} |
| RD_407747151476_000 | computation | Reference Data From Materials Project: {formula:Ba3(Si2P3)2,spaceGroup:P2_1/m,id:mp-27887} |
| RD_407771711445_000 | computation | CrNi in AFLOW crystal prototype AB3_cF16_225_a_bc (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_407777580447_000 | computation | Reference Data From Materials Project: {formula:BeVOs2,spaceGroup:Fm-3m,id:mp-867275} |
| RD_407809640996_000 | computation | HgTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_407874469410_000 | computation | Reference Data From Materials Project: {formula:Sc2V3Ge4,spaceGroup:Pnam,id:mp-21719} |
| RD_407880403432_000 | computation | Reference Data From Materials Project: {formula:Li4CrF6,spaceGroup:C2,id:mp-850914} |
| RD_407892407898_000 | computation | Reference Data From Materials Project: {formula:Dy2AlGe2,spaceGroup:P4/mbm,id:mp-21382} |
| RD_407911505118_000 | computation | Reference Data From Materials Project: {formula:BaYI5,spaceGroup:P2_12_12_1,id:mp-754304} |
| RD_407926340851_000 | computation | AlPt in AFLOW crystal prototype AB2_oP12_62_c_2c (Co2Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_407936303099_000 | computation | Reference Data From Materials Project: {formula:SmGa2,spaceGroup:P6/mmm,id:mp-477} |
| RD_407937087571_000 | computation | Reference Data From Materials Project: {formula:La3SiCuSe7,spaceGroup:P6_3,id:mp-568082} |
| RD_407973747417_000 | computation | Reference Data From Materials Project: {formula:HfZnIr2,spaceGroup:Fm-3m,id:mp-864798} |
| RD_407980716937_000 | computation | Reference Data From Materials Project: {formula:Ca3Pb3I14,spaceGroup:P2_1/m,id:mp-771827} |
| RD_407984889837_000 | computation | Reference Data From Materials Project: {formula:VFe,spaceGroup:Pm-3m,id:mp-1335} |
| RD_407987423666_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_408001291138_000 | computation | Reference Data From Materials Project: {formula:MnNbAs,spaceGroup:F-43m,id:mp-961666} |
| RD_408001324663_000 | computation | Reference Data From Materials Project: {formula:Co(BW)2,spaceGroup:Immm,id:mp-7573} |
| RD_408014475961_000 | computation | Reference Data From Materials Project: {formula:Ba8Ni6N7,spaceGroup:C2/c,id:mp-28685} |
| RD_408035769157_000 | computation | Reference Data From Materials Project: {formula:Ta9Pb12O20F29,spaceGroup:I4/m,id:mp-555105} |
| RD_408039683205_000 | computation | Reference Data From Materials Project: {formula:MnZnIr2,spaceGroup:Fm-3m,id:mp-864985} |
| RD_408040614000_000 | computation | Reference Data From Materials Project: {formula:SrLiCoF6,spaceGroup:P2_1/c,id:mp-567434} |
| RD_408052733357_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_852417411678_000 and ClusterEnergyAndForces_7atom_Si__TE_852417411678_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_408055320270_000 | computation | Reference Data From Materials Project: {formula:Mg2SiO4,spaceGroup:P-3m1,id:mp-554663} |
| RD_408084426632_000 | computation | Reference Data From Materials Project: {formula:MnAu,spaceGroup:Pm-3m,id:mp-12674} |
| RD_408086961960_000 | computation | Reference Data From Materials Project: {formula:HoCo3,spaceGroup:R-3m,id:mp-30558} |
| RD_408112398638_000 | computation | Reference Data From Materials Project: {formula:Sr7Re4O19,spaceGroup:C2/m,id:mp-30165} |
| RD_408143557699_000 | computation | Reference Data From Materials Project: {formula:TiH8C4NO10,spaceGroup:P6_222,id:mp-557853} |
| RD_408158314188_000 | computation | Reference Data From Materials Project: {formula:Li8Mn(FeO4)3,spaceGroup:P2,id:mp-766973} |
| RD_408179293537_000 | computation | Reference Data From Materials Project: {formula:PbO2,spaceGroup:Fm-3m,id:mp-20158} |
| RD_408181147213_000 | computation | Reference Data From Materials Project: {formula:CuH3C2NO4,spaceGroup:Pcab,id:mp-556951} |
| RD_408183215987_000 | computation | Reference Data From Materials Project: {formula:K2MnTe2,spaceGroup:Imcb,id:mp-8719} |
| RD_408192452335_000 | computation | Reference Data From Materials Project: {formula:Cd3Se3O10,spaceGroup:P2_1,id:mp-542117} |
| RD_408197521745_000 | computation | Reference Data From Materials Project: {formula:YbAsPd,spaceGroup:P-62m,id:mp-8953} |
| RD_408199101787_000 | computation | Reference Data From Materials Project: {formula:NdMgPt,spaceGroup:P-62m,id:mp-11091} |
| RD_408224943844_000 | computation | Reference Data From Materials Project: {formula:KZnH4Br3O2,spaceGroup:P2_1/c,id:mp-720912} |
| RD_408244292538_000 | computation | Reference Data From Materials Project: {formula:La4Si4I3,spaceGroup:C2/m,id:mp-582175} |
| RD_408250278815_000 | computation | Reference Data From Materials Project: {formula:NaSrP,spaceGroup:P-62m,id:mp-13275} |
| RD_408272504666_000 | computation | Reference Data From Materials Project: {formula:KIrO3,spaceGroup:Pn3,id:mp-639811} |
| RD_408284671335_000 | computation | Reference Data From Materials Project: {formula:TlTcIr2,spaceGroup:Fm-3m,id:mp-631409} |
| RD_408285236116_000 | computation | Reference Data From Materials Project: {formula:NbTe7Br5O,spaceGroup:Pcaa,id:mp-555275} |
| RD_408285836525_000 | computation | Reference Data From Materials Project: {formula:Gd2MnGa6,spaceGroup:Fm-3m,id:mp-636619} |
| RD_408303676558_000 | computation | Reference Data From Materials Project: {formula:Na4MnAl3Si3O16,spaceGroup:P2,id:mp-694964} |
| RD_408324655584_000 | computation | Reference Data From Materials Project: {formula:Li3Cu4F15,spaceGroup:Pmn2_1,id:mp-760784} |
| RD_408326173758_000 | computation | Reference Data From Materials Project: {formula:Zr3(Al2C3)2,spaceGroup:R-3m,id:mp-569831} |
| RD_408332052782_000 | computation | Reference Data From Materials Project: {formula:Li7VO5F,spaceGroup:P-1,id:mp-764729} |
| RD_408334894987_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2(PO4)3,spaceGroup:P-1,id:mp-764125} |
| RD_408340166150_000 | computation | Reference Data From Materials Project: {formula:CeSI,spaceGroup:Pcab,id:mp-680698} |
| RD_408346755661_000 | computation | Reference Data From Materials Project: {formula:Tl,spaceGroup:Im-3m,id:mp-39} |
| RD_408349907418_000 | computation | Reference Data From Materials Project: {formula:Al2Si3H8(NO5)2,spaceGroup:P2_1,id:mp-706243} |
| RD_408357817859_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764864} |
| RD_408376219381_000 | computation | Reference Data From Materials Project: {formula:Li6Mn3Cr(PO4)6,spaceGroup:P1,id:mp-771092} |
| RD_408394187052_000 | computation | Reference Data From Materials Project: {formula:Li7Mn(PO4)4,spaceGroup:Pm,id:mp-850224} |
| RD_408452154888_000 | computation | Reference Data From Materials Project: {formula:Na2Ni3O7,spaceGroup:P1,id:mp-777116} |
| RD_408453407151_000 | computation | Reference Data From Materials Project: {formula:TiCr2,spaceGroup:P6_3/mmc,id:mp-1589} |
| RD_408454745921_000 | computation | Reference Data From Materials Project: {formula:LiNiBO3,spaceGroup:Cc,id:mp-766153} |
| RD_408455813743_000 | computation | Reference Data From Materials Project: {formula:Li9V3P8O29,spaceGroup:P-3c1,id:mp-504366} |
| RD_408465339011_000 | computation | Reference Data From Materials Project: {formula:La3(TaN3)2,spaceGroup:I4/mmm,id:mp-29964} |
| RD_408475052257_000 | computation | Reference Data From Materials Project: {formula:CoAgPO4,spaceGroup:P-1,id:mp-541616} |
| RD_408477004376_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-765086} |
| RD_408479482066_000 | computation | Ru in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_408501905868_000 | computation | CrO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_408511606371_000 | computation | Reference Data From Materials Project: {formula:Ce4SmO9,spaceGroup:Im2m,id:mp-754306} |
| RD_408519827426_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2F7,spaceGroup:C2/c,id:mp-777444} |
| RD_408525939797_000 | computation | Reference Data From Materials Project: {formula:Dy2Ge2O7,spaceGroup:P4_12_12,id:mp-772793} |
| RD_408535726758_000 | computation | Reference Data From Materials Project: {formula:Al2CoCl8,spaceGroup:C2/c,id:mp-756318} |
| RD_408539377072_000 | computation | Si in AFLOW crystal prototype A_hR8_148_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_408542126513_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:P-1,id:mp-697742} |
| RD_408545190269_000 | computation | Reference Data From Materials Project: {formula:K2CaNi(NO2)6,spaceGroup:Fm3,id:mp-25101} |
| RD_408559689773_000 | computation | Reference Data From Materials Project: {formula:YbAu,spaceGroup:Pm-3m,id:mp-2818} |
| RD_408566573891_000 | computation | Reference Data From Materials Project: {formula:Cs(MoS)3,spaceGroup:P6_3/m,id:mp-561682} |
| RD_408579989640_000 | computation | Reference Data From Materials Project: {formula:Fe(PO3)4,spaceGroup:C2/c,id:mp-540072} |
| RD_408581708318_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P6_3mc,id:mp-545974} |
| RD_408589698929_000 | computation | Reference Data From Materials Project: {formula:Cu(NO3)2,spaceGroup:Pn2_1m,id:mp-640926} |
| RD_408602910840_000 | computation | Reference Data From Materials Project: {formula:AsC4S2Cl2O2F13,spaceGroup:P2_1/c,id:mp-560424} |
| RD_408604744688_000 | computation | Reference Data From Materials Project: {formula:BaSn3Pt,spaceGroup:I4mm,id:mp-30433} |
| RD_408612876816_000 | computation | BrRb 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_408621557320_000 | computation | Reference Data From Materials Project: {formula:CaCeO3,spaceGroup:Pbnm,id:mp-756365} |
| RD_408628109458_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:C2,id:mp-765910} |
| RD_408639138615_000 | computation | Reference Data From Materials Project: {formula:BaHo2NiO5,spaceGroup:Immm,id:mp-19181} |