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_383868145718_000 | computation | Reference Data From Materials Project: {formula:Ba7Al64O103,spaceGroup:P-62m,id:mp-667379} |
| RD_383868378299_000 | computation | Reference Data From Materials Project: {formula:Rb2KMo(OF)3,spaceGroup:P4_2nm,id:mp-694891} |
| RD_383904458544_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:P1,id:mp-764220} |
| RD_383906528124_000 | computation | Reference Data From Materials Project: {formula:ErIr2,spaceGroup:Fd-3m,id:mp-1495} |
| RD_383911147573_000 | computation | Reference Data From Materials Project: {formula:VF5,spaceGroup:P2_12_12_1,id:mp-766781} |
| RD_383913954571_000 | computation | Reference Data From Materials Project: {formula:CrCuH18Br5N6,spaceGroup:Fd-3c,id:mp-24429} |
| RD_383917344467_000 | computation | Reference Data From Materials Project: {formula:LiPt7,spaceGroup:Fm-3m,id:mp-30765} |
| RD_383939188785_000 | computation | Reference Data From Materials Project: {formula:Li4V3Fe2Sb3O16,spaceGroup:Cm,id:mp-853181} |
| RD_383941745796_000 | computation | Reference Data From Materials Project: {formula:Mn3TeO8,spaceGroup:P6_3mc,id:mp-771471} |
| RD_383948914268_000 | computation | HPd 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_383950921918_000 | computation | Reference Data From Materials Project: {formula:BiBr3,spaceGroup:P2_1/c,id:mp-752602} |
| RD_383953998300_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_383985244740_000 | computation | Reference Data From Materials Project: {formula:GdGaO3,spaceGroup:Pbnm,id:mp-18656} |
| RD_383989407876_000 | computation | Reference Data From Materials Project: {formula:Ti4P8S29,spaceGroup:Cc,id:mp-685300} |
| RD_384010098987_000 | computation | Reference Data From Materials Project: {formula:ZrCr2,spaceGroup:P6_3/mmc,id:mp-570608} |
| RD_384016649509_000 | computation | SeZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_384023926133_000 | computation | Reference Data From Materials Project: {formula:PuSi2,spaceGroup:P6/mmm,id:mp-10186} |
| RD_384033941656_000 | computation | Reference Data From Materials Project: {formula:LiIrF6,spaceGroup:R-3,id:mp-11172} |
| RD_384048964570_000 | computation | Reference Data From Materials Project: {formula:LiNd2IrO6,spaceGroup:P2_1/c,id:mp-11905} |
| RD_384050702228_000 | computation | Reference Data From Materials Project: {formula:Si2W,spaceGroup:P6_222,id:mp-8939} |
| RD_384066141450_000 | computation | Reference Data From Materials Project: {formula:Ba(H8O5)2,spaceGroup:Pc,id:mp-626264} |
| RD_384085659025_000 | computation | Reference Data From Materials Project: {formula:LiMn2O2F3,spaceGroup:C2/c,id:mp-767005} |
| RD_384088875036_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(PO5)2,spaceGroup:Cmce,id:mp-767823} |
| RD_384100736958_000 | computation | Reference Data From Materials Project: {formula:Te3Cl2,spaceGroup:P2_1/c,id:mp-27628} |
| RD_384106108808_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_384111271057_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3(P2O7)2,spaceGroup:P2_1/c,id:mp-540179} |
| RD_384117825261_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P6_3,id:mp-761713} |
| RD_384129983203_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe2Sb3O16,spaceGroup:Cm,id:mp-775443} |
| RD_384162002678_000 | computation | Reference Data From Materials Project: {formula:Rb8BaNaAl11Si13O48,spaceGroup:P1,id:mp-695608} |
| RD_384191605188_000 | computation | Reference Data From Materials Project: {formula:MgGaPd2,spaceGroup:Fm-3m,id:mp-865123} |
| RD_384242280644_000 | computation | Reference Data From Materials Project: {formula:UCl6,spaceGroup:P-3m1,id:mp-23250} |
| RD_384247030886_000 | computation | Reference Data From Materials Project: {formula:SN,spaceGroup:P2_1/c,id:mp-542738} |
| RD_384261716492_000 | computation | Reference Data From Materials Project: {formula:NaLaH2S2O9,spaceGroup:P3_121,id:mp-557508} |
| RD_384264707118_000 | computation | Reference Data From Materials Project: {formula:K2MnCl6,spaceGroup:Fm-3m,id:mp-27304} |
| RD_384274089142_000 | computation | Reference Data From Materials Project: {formula:Fe(BMo)2,spaceGroup:P4/mbm,id:mp-20278} |
| RD_384275777454_000 | computation | Reference Data From Materials Project: {formula:CdP2(HO)4,spaceGroup:C2/c,id:mp-24316} |
| RD_384281932247_000 | computation | Reference Data From Materials Project: {formula:Sr2LiInGe2,spaceGroup:Pmnb,id:mp-571617} |
| RD_384309220653_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_384333933667_000 | computation | Reference Data From Materials Project: {formula:KZr2(PO4)3,spaceGroup:R-3c,id:mp-540577} |
| RD_384364072505_000 | computation | Reference Data From Materials Project: {formula:Th(SiPd)2,spaceGroup:I4/mmm,id:mp-5508} |
| RD_384374082142_000 | computation | Reference Data From Materials Project: {formula:Li4Cu3Sb(PO4)4,spaceGroup:Pm,id:mp-762224} |
| RD_384389974280_000 | computation | Reference Data From Materials Project: {formula:Tb,spaceGroup:Im-3m,id:mp-11446} |
| RD_384391337313_000 | computation | Reference Data From Materials Project: {formula:ZnCu2GeSe4,spaceGroup:I-42m,id:mp-10824} |
| RD_384442919536_000 | computation | Reference Data From Materials Project: {formula:CsAgC2,spaceGroup:P4_2/mmc,id:mp-10101} |
| RD_384463301023_000 | computation | Reference Data From Materials Project: {formula:RbAu(SO4)2,spaceGroup:P-1,id:mp-555741} |
| RD_384466979797_000 | computation | Reference Data From Materials Project: {formula:KHfNi,spaceGroup:F-43m,id:mp-631296} |
| RD_384477886250_000 | computation | Reference Data From Materials Project: {formula:Mo4P9O32,spaceGroup:P-42_1c,id:mp-504259} |
| RD_384490414158_000 | computation | Reference Data From Materials Project: {formula:Zn3(BO3)2,spaceGroup:P-1,id:mp-557683} |
| RD_384501200985_000 | computation | Reference Data From Materials Project: {formula:Sr(CdP)2,spaceGroup:P-3m1,id:mp-8277} |
| RD_384525271304_000 | computation | Reference Data From Materials Project: {formula:Ce(SeO3)2,spaceGroup:P2_1/c,id:mp-541090} |
| RD_384530049014_000 | computation | Reference Data From Materials Project: {formula:BiAu2,spaceGroup:Fd-3m,id:mp-570113} |
| RD_384564884570_000 | computation | Reference Data From Materials Project: {formula:Fe2P3(HO3)3,spaceGroup:P6_3/m,id:mp-25692} |
| RD_384568940911_000 | computation | CV 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_384588651325_000 | computation | Reference Data From Materials Project: {formula:La4PdO7,spaceGroup:C2/m,id:mp-31031} |
| RD_384637778485_000 | computation | Reference Data From Materials Project: {formula:Li2CuF5,spaceGroup:Pnma,id:mp-765512} |
| RD_384640127946_000 | computation | Reference Data From Materials Project: {formula:Rb2NaFe(CN)6,spaceGroup:P2_1/c,id:mp-505286} |
| RD_384653999739_000 | computation | Reference Data From Materials Project: {formula:VPt2,spaceGroup:Immm,id:mp-12108} |
| RD_384656353719_000 | computation | Reference Data From Materials Project: {formula:Ag,spaceGroup:P6_3/mmc,id:mp-8566} |
| RD_384661289434_000 | computation | Reference Data From Materials Project: {formula:ErCoC,spaceGroup:P4_2/mmc,id:mp-8475} |
| RD_384671943870_000 | computation | Reference Data From Materials Project: {formula:Sr3V2O8,spaceGroup:R-3m,id:mp-19386} |
| RD_384681783243_000 | computation | Reference Data From Materials Project: {formula:HoFe2,spaceGroup:Fd-3m,id:mp-1926} |
| RD_384708352418_000 | computation | Reference Data From Materials Project: {formula:U3O8,spaceGroup:Cmmm,id:mp-698} |
| RD_384725254202_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P6_3mc,id:mp-570054} |
| RD_384752995561_000 | computation | Reference Data From Materials Project: {formula:Li2NiP2O7,spaceGroup:P2_1/c,id:mp-540234} |
| RD_384768704774_000 | computation | Reference Data From Materials Project: {formula:Y2Cu2O5,spaceGroup:Pnam,id:mp-510475} |
| RD_384772114301_000 | computation | Reference Data From Materials Project: {formula:TiF3,spaceGroup:Pm-3m,id:mp-246} |
| RD_384773068849_000 | computation | Reference Data From Materials Project: {formula:Li2CuAs,spaceGroup:P6_3/mmc,id:mp-15686} |
| RD_384774547891_000 | computation | Reference Data From Materials Project: {formula:LiMn3CrO8,spaceGroup:C2/m,id:mp-780544} |
| RD_384780437905_000 | computation | Reference Data From Materials Project: {formula:NdBRh3,spaceGroup:Pm-3m,id:mp-3591} |
| RD_384788254103_000 | computation | Reference Data From Materials Project: {formula:H6CN3ClO,spaceGroup:P2_12_12_1,id:mp-23909} |
| RD_384801100885_000 | computation | Reference Data From Materials Project: {formula:B6As,spaceGroup:R-3m,id:mp-624} |
| RD_384807242443_000 | computation | Reference Data From Materials Project: {formula:Ti3O,spaceGroup:P-31c,id:mp-2591} |
| RD_384815788000_000 | computation | Reference Data From Materials Project: {formula:K2U(PSe3)3,spaceGroup:P-1,id:mp-574428} |
| RD_384821790600_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2OF6,spaceGroup:Cc,id:mp-767118} |
| RD_384827944018_000 | computation | Reference Data From Materials Project: {formula:Mo9Se11,spaceGroup:Ccmm,id:mp-299} |
| RD_384838116586_000 | computation | Reference Data From Materials Project: {formula:Ho2TlAg,spaceGroup:Fm-3m,id:mp-861993} |
| RD_384862087671_000 | computation | Reference Data From Materials Project: {formula:Li4NpO5,spaceGroup:I4/m,id:mp-9159} |
| RD_384890982588_000 | computation | Reference Data From Materials Project: {formula:K2Mn(SeO3)2,spaceGroup:R-3m,id:mp-19137} |
| RD_384920263092_000 | computation | Reference Data From Materials Project: {formula:K4SrU3O12,spaceGroup:Im-3m,id:mp-22634} |
| RD_384934269938_000 | computation | Reference Data From Materials Project: {formula:MoP2O7,spaceGroup:P-1,id:mp-540270} |
| RD_384937202688_000 | computation | Reference Data From Materials Project: {formula:B6O,spaceGroup:R-3m,id:mp-1346} |
| RD_384940215674_000 | computation | Reference Data From Materials Project: {formula:HoS2,spaceGroup:Fd-3m,id:mp-16378} |
| RD_384942890343_000 | computation | ClNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_384946194344_000 | computation | Reference Data From Materials Project: {formula:EuIr2,spaceGroup:Fd-3m,id:mp-995} |
| RD_384946403611_000 | computation | Reference Data From Materials Project: {formula:Yb2TeO6,spaceGroup:P321,id:mp-8504} |
| RD_384948990581_000 | computation | Reference Data From Materials Project: {formula:CaGa,spaceGroup:Ccmm,id:mp-6914} |
| RD_384969201730_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:Pnma,id:mp-755911} |
| RD_385000574485_000 | computation | Reference Data From Materials Project: {formula:Li9Co13O28,spaceGroup:P1,id:mp-762472} |
| RD_385050966434_000 | computation | Reference Data From Materials Project: {formula:NbPCl8O,spaceGroup:Pmcn,id:mp-560255} |
| RD_385051326087_000 | computation | Reference Data From Materials Project: {formula:LiCo2NiO6,spaceGroup:P-1,id:mp-774305} |
| RD_385052041461_000 | computation | Reference Data From Materials Project: {formula:TiVRe2,spaceGroup:Fm-3m,id:mp-865916} |
| RD_385062456408_000 | computation | Reference Data From Materials Project: {formula:PbO2,spaceGroup:Pcnb,id:mp-20633} |
| RD_385077245492_000 | computation | Reference Data From Materials Project: {formula:Sr2CdIn,spaceGroup:Fm-3m,id:mp-862720} |
| RD_385081062908_000 | computation | Reference Data From Materials Project: {formula:NbOF3,spaceGroup:P4_1,id:mp-762371} |
| RD_385107642843_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_385117343946_000 | computation | Reference Data From Materials Project: {formula:Sr2BiAu,spaceGroup:Fm-3m,id:mp-867193} |
| RD_385126382722_000 | computation | Reference Data From Materials Project: {formula:VFeSb,spaceGroup:F-43m,id:mp-567636} |
| RD_385148017656_000 | computation | Reference Data From Materials Project: {formula:ZrFeP3PbO12,spaceGroup:R3c,id:mp-743600} |
| RD_385151556801_000 | computation | Reference Data From Materials Project: {formula:CuCl,spaceGroup:F-43m,id:mp-22914} |
| RD_385158786763_000 | computation | Reference Data From Materials Project: {formula:TlV3Cu5O13,spaceGroup:P-1,id:mp-505705} |
| RD_385165929760_000 | computation | Reference Data From Materials Project: {formula:BaCaI4,spaceGroup:Cmc2_1,id:mp-753610} |
| RD_385167334338_000 | computation | Reference Data From Materials Project: {formula:La4Te3N2,spaceGroup:Pnam,id:mp-641010} |
| RD_385194188257_000 | computation | Reference Data From Materials Project: {formula:In(IO3)3,spaceGroup:P6_3,id:mp-23400} |
| RD_385196959857_000 | computation | Reference Data From Materials Project: {formula:Na3Fe2(AsO4)3,spaceGroup:Ia-3d,id:mp-566314} |
| RD_385210106648_000 | computation | Reference Data From Materials Project: {formula:In2CuO4,spaceGroup:I4/mmm,id:mp-20476} |
| RD_385250321469_000 | computation | Reference Data From Materials Project: {formula:FeC3SO3,spaceGroup:P-1,id:mp-636243} |
| RD_385260807532_000 | computation | Reference Data From Materials Project: {formula:Li13In3,spaceGroup:Fd-3m,id:mp-510430} |
| RD_385269611699_000 | computation | Reference Data From Materials Project: {formula:Gd2ReO5,spaceGroup:P4/n,id:mp-15922} |
| RD_385297604382_000 | computation | Reference Data From Materials Project: {formula:LiFe3OF5,spaceGroup:P1,id:mp-764579} |
| RD_385297712252_000 | computation | Reference Data From Materials Project: {formula:KCl,spaceGroup:Pm-3m,id:mp-23289} |
| RD_385300255192_000 | computation | Reference Data From Materials Project: {formula:NbOF3,spaceGroup:P-1,id:mp-753800} |
| RD_385305609794_000 | computation | Reference Data From Materials Project: {formula:Sm2CuIr,spaceGroup:Fm-3m,id:mp-867887} |
| RD_385321898493_000 | computation | Reference Data From Materials Project: {formula:WN2,spaceGroup:Pbca,id:mp-755880} |
| RD_385325754325_000 | computation | Reference Data From Materials Project: {formula:CsO,spaceGroup:Immm,id:mp-7896} |
| RD_385359703858_000 | computation | Reference Data From Materials Project: {formula:EuLi2Ge,spaceGroup:Fm-3m,id:mp-865067} |
| RD_385386728409_000 | computation | CuMg in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_385400688350_000 | computation | Reference Data From Materials Project: {formula:Na3UF7,spaceGroup:Cm,id:mp-35589} |
| RD_385411631893_000 | computation | Reference Data From Materials Project: {formula:PaInPt2,spaceGroup:Fm-3m,id:mp-862824} |
| RD_385426476224_000 | computation | Reference Data From Materials Project: {formula:GaReAs,spaceGroup:F-43m,id:mp-631572} |
| RD_385442012176_000 | computation | Reference Data From Materials Project: {formula:YbIO,spaceGroup:P2_1/c,id:mp-753368} |
| RD_385477344773_000 | computation | Reference Data From Materials Project: {formula:LuSnAu,spaceGroup:F-43m,id:mp-5177} |
| RD_385507506900_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_385514058175_000 | computation | Reference Data From Materials Project: {formula:Na4Sb2C4SO16,spaceGroup:P1,id:mp-775978} |
| RD_385541132935_000 | computation | CoFe in AFLOW crystal prototype AB7_cI16_229_a_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_385542229610_000 | computation | Reference Data From Materials Project: {formula:U3S5,spaceGroup:Pcmn,id:mp-22536} |
| RD_385544490512_000 | computation | Reference Data From Materials Project: {formula:Dy2P4O13,spaceGroup:C222_1,id:mp-771147} |
| RD_385546228292_000 | computation | Reference Data From Materials Project: {formula:P2W,spaceGroup:C2/m,id:mp-11329} |
| RD_385582051334_000 | computation | Reference Data From Materials Project: {formula:Na5(InTe3)2,spaceGroup:Ccm2_1,id:mp-505045} |
| RD_385590688609_000 | computation | Reference Data From Materials Project: {formula:PaGaCu2,spaceGroup:Fm-3m,id:mp-861971} |
| RD_385611014044_000 | computation | Reference Data From Materials Project: {formula:NiO2,spaceGroup:Immm,id:mp-634706} |
| RD_385637919514_000 | computation | Ti in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_385641754266_000 | computation | Reference Data From Materials Project: {formula:Gd3YO6,spaceGroup:R-3,id:mp-752434} |
| RD_385650621514_000 | computation | Reference Data From Materials Project: {formula:H6C3SN3O2F3,spaceGroup:Pcmn,id:mp-555728} |
| RD_385665213126_000 | computation | Reference Data From Materials Project: {formula:Li5Fe5Si7O24,spaceGroup:P1,id:mp-767276} |
| RD_385688026402_000 | computation | Reference Data From Materials Project: {formula:GaS5N5Cl4,spaceGroup:Pnma,id:mp-560637} |
| RD_385692079497_000 | computation | Reference Data From Materials Project: {formula:Mn2(CO3)3,spaceGroup:P1,id:mp-762590} |
| RD_385694859564_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3NiO8,spaceGroup:P1,id:mp-774943} |
| RD_385710144653_000 | computation | Reference Data From Materials Project: {formula:VAgTeO5,spaceGroup:P2_1/c,id:mp-645743} |
| RD_385710690028_000 | computation | Reference Data From Materials Project: {formula:LiEr2Rh,spaceGroup:Fm-3m,id:mp-862660} |
| RD_385734239716_000 | computation | Reference Data From Materials Project: {formula:KTlF4,spaceGroup:P3_1,id:mp-27209} |
| RD_385744157066_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P6_422,id:mp-560151} |
| RD_385746527496_000 | computation | Reference Data From Materials Project: {formula:Li2FeSiO4,spaceGroup:P3_121,id:mp-762765} |
| RD_385748083543_000 | computation | Reference Data From Materials Project: {formula:Mg3B2H9SO13F,spaceGroup:Pnma,id:mp-707774} |
| RD_385797849073_000 | computation | Reference Data From Materials Project: {formula:TmMn4(CuO4)3,spaceGroup:Im3,id:mp-640847} |
| RD_385801199788_000 | computation | Reference Data From Materials Project: {formula:Li3NiAsCO7,spaceGroup:P2_1/m,id:mp-771419} |
| RD_385809993697_000 | computation | Reference Data From Materials Project: {formula:LiFeP2HO8,spaceGroup:P2_1,id:mp-762277} |
| RD_385815815827_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Fd-3c,id:mp-556257} |
| RD_385819738681_000 | computation | Reference Data From Materials Project: {formula:Rb2HfF6,spaceGroup:P-3m1,id:mp-13947} |
| RD_385835939072_000 | computation | Reference Data From Materials Project: {formula:Ba8In8O19,spaceGroup:Cm,id:mp-757574} |
| RD_385841713941_000 | computation | PdV in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_385850556454_000 | computation | Reference Data From Materials Project: {formula:Cu2NiSn,spaceGroup:Fm-3m,id:mp-4367} |
| RD_385862832635_000 | computation | Reference Data From Materials Project: {formula:Li2SO4,spaceGroup:P2_1/c,id:mp-4556} |
| RD_385870171540_000 | computation | Reference Data From Materials Project: {formula:LiV3(O2F)2,spaceGroup:P1,id:mp-765867} |
| RD_385884860116_000 | computation | Reference Data From Materials Project: {formula:PbCO3,spaceGroup:Pmnb,id:mp-19893} |
| RD_385895369167_000 | computation | Reference Data From Materials Project: {formula:SrNi2(PO4)2,spaceGroup:P-1,id:mp-19647} |
| RD_385904527563_000 | computation | Reference Data From Materials Project: {formula:TiNiSb,spaceGroup:F-43m,id:mp-581712} |
| RD_385918716900_000 | computation | Reference Data From Materials Project: {formula:Tl3SbS3,spaceGroup:R3m,id:mp-8393} |
| RD_385922682011_000 | computation | Reference Data From Materials Project: {formula:ZrCr5P3,spaceGroup:P2_1/m,id:mp-18686} |
| RD_385942661093_000 | computation | Reference Data From Materials Project: {formula:DyMg,spaceGroup:Pm-3m,id:mp-2077} |
| RD_385943289273_000 | computation | Reference Data From Materials Project: {formula:Pr3Sb4Au3,spaceGroup:I-43d,id:mp-861503} |
| RD_385947817298_000 | computation | Reference Data From Materials Project: {formula:RbScO2,spaceGroup:P6_3/mmc,id:mp-7650} |
| RD_385975953030_000 | computation | Reference Data From Materials Project: {formula:SnRh,spaceGroup:P2_13,id:mp-317} |
| RD_385976991941_000 | computation | Reference Data From Materials Project: {formula:RbP(HO2)2,spaceGroup:P2_1/m,id:mp-643791} |
| RD_385981069046_000 | computation | Reference Data From Materials Project: {formula:Te2Mo,spaceGroup:P6_3/mmc,id:mp-602} |
| RD_385988096954_000 | computation | Reference Data From Materials Project: {formula:Mn,spaceGroup:P4_132,id:mp-542909} |
| RD_385990275011_000 | computation | Reference Data From Materials Project: {formula:KNiCl3,spaceGroup:P6_3cm,id:mp-27366} |
| RD_386002364572_000 | computation | Reference Data From Materials Project: {formula:LaAs2,spaceGroup:Cc,id:mp-29815} |
| RD_386043465598_000 | computation | Reference Data From Materials Project: {formula:K2NiH8(CO5)2,spaceGroup:P2_1/c,id:mp-25714} |
| RD_386059549568_000 | computation | Reference Data From Materials Project: {formula:Ce8Fe8As8O7F,spaceGroup:I-4m2,id:mp-705511} |
| RD_386078032501_000 | computation | Reference Data From Materials Project: {formula:CuTe(PO4)2,spaceGroup:P2_1/m,id:mp-756522} |
| RD_386119605868_000 | computation | K in AFLOW crystal prototype A_tP4_123_l. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_386138160876_000 | computation | Reference Data From Materials Project: {formula:KNa2Li3Cr2(Si2O5)6,spaceGroup:P6/mcc,id:mp-19586} |
| RD_386144842791_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-780061} |
| RD_386150367237_000 | computation | Reference Data From Materials Project: {formula:CrNi2Hg,spaceGroup:F-43m,id:mp-631502} |
| RD_386172432268_000 | computation | Reference Data From Materials Project: {formula:K2UH6C2SO13,spaceGroup:P-1,id:mp-766416} |
| RD_386202631149_000 | computation | Reference Data From Materials Project: {formula:H7BrO3,spaceGroup:Cc,id:mp-625555} |
| RD_386203888578_000 | computation | Reference Data From Materials Project: {formula:Cs3MnI5,spaceGroup:I4/mcm,id:mp-569118} |
| RD_386217924083_000 | computation | Reference Data From Materials Project: {formula:MnSnRu2,spaceGroup:Fm-3m,id:mp-864971} |
| RD_386227850539_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Pn2_1a,id:mp-705312} |
| RD_386244146121_000 | computation | Reference Data From Materials Project: {formula:Li32Ti5Cr11O48,spaceGroup:C2,id:mp-779761} |
| RD_386254564470_000 | computation | Reference Data From Materials Project: {formula:CuH8C4N8(ClO)2,spaceGroup:P-1,id:mp-696290} |
| RD_386257739089_000 | computation | Reference Data From Materials Project: {formula:ReTe3Br5,spaceGroup:P2_1,id:mp-669328} |
| RD_386273254264_000 | computation | Reference Data From Materials Project: {formula:In7Br9,spaceGroup:Pa3,id:mp-28988} |
| RD_386285045757_000 | computation | Reference Data From Materials Project: {formula:Li2FeP2O7,spaceGroup:P2_1/c,id:mp-761456} |
| RD_386311085512_000 | computation | Reference Data From Materials Project: {formula:Mn2AlRe,spaceGroup:Fm-3m,id:mp-864989} |
| RD_386313354348_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:Pn2_1m,id:mp-764689} |
| RD_386327454769_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:R3m,id:mp-9947} |
| RD_386335406545_000 | computation | Reference Data From Materials Project: {formula:AcAu3,spaceGroup:P6_3/mmc,id:mp-867838} |
| RD_386338152094_000 | computation | CuMg in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_386375974420_000 | computation | Reference Data From Materials Project: {formula:La5Cu19P12,spaceGroup:P-62m,id:mp-15277} |
| RD_386405901362_000 | computation | Reference Data From Materials Project: {formula:LaF3,spaceGroup:P-3c1,id:mp-905} |
| RD_386417630381_000 | computation | Reference Data From Materials Project: {formula:LiMoO2,spaceGroup:Pmnn,id:mp-35899} |
| RD_386440292491_000 | computation | Reference Data From Materials Project: {formula:Ni3Pt,spaceGroup:Pm-3m,id:mp-12798} |
| RD_386442840142_000 | computation | Reference Data From Materials Project: {formula:MgSO3,spaceGroup:R-3,id:mp-769397} |
| RD_386444348283_000 | computation | Reference Data From Materials Project: {formula:Al3Cu2,spaceGroup:P-3m1,id:mp-10886} |
| RD_386476991735_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3Si3O10,spaceGroup:C2/c,id:mp-761642} |
| RD_386481943483_000 | computation | Reference Data From Materials Project: {formula:K3Sb,spaceGroup:P6_3/mmc,id:mp-14017} |
| RD_386490624368_000 | computation | Reference Data From Materials Project: {formula:Mn(CoO2)4,spaceGroup:C2/m,id:mp-773238} |
| RD_386491437439_000 | computation | Reference Data From Materials Project: {formula:Cs2PtF6,spaceGroup:P-3m1,id:mp-8191} |
| RD_386501517848_000 | computation | Reference Data From Materials Project: {formula:SnSO4,spaceGroup:P-1,id:mp-645740} |
| RD_386504195789_000 | computation | Reference Data From Materials Project: {formula:Al2Pt,spaceGroup:Fm-3m,id:mp-1502} |
| RD_386506199274_000 | computation | Reference Data From Materials Project: {formula:ThZr2H7,spaceGroup:Fd-3m,id:mp-30085} |
| RD_386507330299_000 | computation | Reference Data From Materials Project: {formula:KLiZnO2,spaceGroup:C2/m,id:mp-551092} |
| RD_386518117220_000 | computation | Reference Data From Materials Project: {formula:PaI3,spaceGroup:P6_3/mmc,id:mp-862851} |
| RD_386551804335_000 | computation | Reference Data From Materials Project: {formula:Co6O5F7,spaceGroup:P1,id:mp-764029} |
| RD_386551916049_000 | computation | Reference Data From Materials Project: {formula:Rb2Ga2Ge3O10,spaceGroup:C2,id:mp-752475} |
| RD_386552714967_000 | computation | Reference Data From Materials Project: {formula:LiMnVP2(O4F)2,spaceGroup:P1,id:mp-778336} |
| RD_386554277220_000 | computation | Reference Data From Materials Project: {formula:MnCr(PO4)2,spaceGroup:P2_1/m,id:mp-775016} |
| RD_386556826417_000 | computation | Reference Data From Materials Project: {formula:SrNiF6,spaceGroup:R-3m,id:mp-555718} |
| RD_386566866619_000 | computation | Reference Data From Materials Project: {formula:YB4Mo,spaceGroup:Pmcb,id:mp-7691} |
| RD_386605873034_000 | computation | Reference Data From Materials Project: {formula:Sn4OF6,spaceGroup:P2_12_12_1,id:mp-28932} |
| RD_386625938361_000 | computation | Reference Data From Materials Project: {formula:Cu4OF6,spaceGroup:P1,id:mp-761126} |
| RD_386630730866_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)4,spaceGroup:C2/c,id:mp-762469} |
| RD_386633289680_000 | computation | Reference Data From Materials Project: {formula:KP(OF)2,spaceGroup:Pmcn,id:mp-559062} |
| RD_386635789016_000 | computation | CN in AFLOW crystal prototype A3B4_cI28_220_a_c (carbo-nitride; C3N4, ICSD #83263). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_386652068076_000 | computation | Reference Data From Materials Project: {formula:CuI,spaceGroup:R3m,id:mp-32750} |
| RD_386654261435_000 | computation | Reference Data From Materials Project: {formula:CsAgO,spaceGroup:I4/mmm,id:mp-8666} |
| RD_386686285016_000 | computation | Reference Data From Materials Project: {formula:YAl3,spaceGroup:P6_3/mmc,id:mp-11232} |
| RD_386689891333_000 | computation | Reference Data From Materials Project: {formula:CrCuO2,spaceGroup:P6_3/mmc,id:mp-505562} |
| RD_386696720364_000 | computation | Reference Data From Materials Project: {formula:LiV2(OF)3,spaceGroup:P1,id:mp-777966} |
| RD_386771420870_000 | computation | Reference Data From Materials Project: {formula:LiMg2Pt,spaceGroup:Fm-3m,id:mp-864614} |
| RD_386783221331_000 | computation | Reference Data From Materials Project: {formula:K4(BSe)9,spaceGroup:Cm,id:mp-680747} |
| RD_386789094525_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2V3Sn3O16,spaceGroup:Cm,id:mp-761964} |
| RD_386793868995_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_386794735444_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_386813489001_000 | computation | Reference Data From Materials Project: {formula:AgH2ClO5,spaceGroup:Pcab,id:mp-24053} |
| RD_386818286540_000 | computation | Reference Data From Materials Project: {formula:Li3NbO4,spaceGroup:I-43m,id:mp-31488} |
| RD_386832186337_000 | computation | Reference Data From Materials Project: {formula:EuGa3Co2,spaceGroup:Cmcm,id:mp-22545} |
| RD_386837256433_000 | computation | Reference Data From Materials Project: {formula:Li4Si4Bi2O13,spaceGroup:Pna2_1,id:mp-756672} |
| RD_386852739454_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_386867529472_000 | computation | Reference Data From Materials Project: {formula:TiAlFe2,spaceGroup:Fm-3m,id:mp-31187} |
| RD_386883578173_000 | computation | Reference Data From Materials Project: {formula:KNa4GeAs3,spaceGroup:Pmcn,id:mp-16921} |
| RD_386892497304_000 | computation | Reference Data From Materials Project: {formula:MgSiO3,spaceGroup:Pbnm,id:mp-3547} |
| RD_386895657118_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P-1,id:mp-775513} |
| RD_386899657090_000 | computation | Reference Data From Materials Project: {formula:LiMnSO4F,spaceGroup:P-1,id:mp-942702} |
| RD_386900578528_000 | computation | Reference Data From Materials Project: {formula:Li5V6O5F19,spaceGroup:P1,id:mp-780936} |
| RD_386904689791_000 | computation | Reference Data From Materials Project: {formula:RbAcTe2,spaceGroup:Fm-3m,id:mp-862797} |
| RD_386905432490_000 | computation | Reference Data From Materials Project: {formula:Ba(PO3)2,spaceGroup:P2_1/c,id:mp-559939} |
| RD_386910518027_000 | computation | Reference Data From Materials Project: {formula:Na3SbS4,spaceGroup:I-43m,id:mp-10167} |
| RD_386913496551_000 | computation | Reference Data From Materials Project: {formula:Rb2SnO3,spaceGroup:Cmc2_1,id:mp-753798} |
| RD_386927978921_000 | computation | Reference Data From Materials Project: {formula:GdP,spaceGroup:Fm-3m,id:mp-510401} |
| RD_386931632299_000 | computation | Reference Data From Materials Project: {formula:Li3VO3F2,spaceGroup:Cc,id:mp-853164} |
| RD_386938010923_000 | computation | Reference Data From Materials Project: {formula:NiP2O7,spaceGroup:P-1,id:mp-540273} |
| RD_386940793533_000 | computation | Reference Data From Materials Project: {formula:Na4S2O5,spaceGroup:P1,id:mp-37430} |
| RD_386966177414_000 | computation | Reference Data From Materials Project: {formula:Li2U3V2O15,spaceGroup:I4_1/amd,id:mp-565883} |
| RD_386968627194_000 | computation | Reference Data From Materials Project: {formula:VRu,spaceGroup:Pm-3m,id:mp-1395} |
| RD_386979677647_000 | computation | Reference Data From Materials Project: {formula:Na8Be3Si9(ClO12)2,spaceGroup:P1,id:mp-40201} |
| RD_387024705226_000 | computation | Reference Data From Materials Project: {formula:UGa5Co,spaceGroup:P4/mmm,id:mp-4732} |
| RD_387032443205_000 | computation | Reference Data From Materials Project: {formula:La3NiBr3,spaceGroup:I4_122,id:mp-866714} |
| RD_387038501625_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a pseudo-randomly generated 64-atom periodic, orthogonal cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_random_64atom_Si__TE_364078758453_000 and TriclinicPBCEnergyAndForces_random_64atom_Si__TE_364078758453_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 5 x 5 x 5 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 63 irredundant k-points). |
| RD_387051804139_000 | computation | Reference Data From Materials Project: {formula:Na2V(PO4)2,spaceGroup:P4bm,id:mp-19329} |
| RD_387052978876_000 | computation | Reference Data From Materials Project: {formula:LiCrP3H8O13,spaceGroup:P-1,id:mp-849250} |
| RD_387069177614_000 | computation | Reference Data From Materials Project: {formula:ErAu,spaceGroup:Pm-3m,id:mp-2442} |
| RD_387074254695_000 | computation | Reference Data From Materials Project: {formula:Li2Co(CO3)2,spaceGroup:F2dd,id:mp-765138} |
| RD_387102189385_000 | computation | Reference Data From Materials Project: {formula:ErCu,spaceGroup:Pm-3m,id:mp-1955} |
| RD_387105057691_000 | computation | Reference Data From Materials Project: {formula:VF5,spaceGroup:Cc,id:mp-765140} |
| RD_387106896676_000 | computation | Reference Data From Materials Project: {formula:NbPO5,spaceGroup:P2_1cn,id:mp-556918} |
| RD_387129598455_000 | computation | Reference Data From Materials Project: {formula:LiAlNi2,spaceGroup:Fm-3m,id:mp-867812} |
| RD_387129892147_000 | computation | Reference Data From Materials Project: {formula:TaSi2,spaceGroup:P6_422,id:mp-11192} |
| RD_387141425661_000 | computation | Reference Data From Materials Project: {formula:Li2P2PdO7,spaceGroup:Ibmm,id:mp-616572} |
| RD_387161407229_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_387164081556_000 | computation | Reference Data From Materials Project: {formula:NaH2N,spaceGroup:Fddd,id:mp-23850} |
| RD_387169038536_000 | computation | Reference Data From Materials Project: {formula:AgCl,spaceGroup:P2_1/m,id:mp-570687} |
| RD_387178709494_000 | computation | Reference Data From Materials Project: {formula:SrNbO3,spaceGroup:Pm-3m,id:mp-7006} |
| RD_387185059429_000 | computation | Reference Data From Materials Project: {formula:Si3N4,spaceGroup:P6_3/mmc,id:mp-40793} |
| RD_387195447734_000 | computation | Reference Data From Materials Project: {formula:LaCu6,spaceGroup:Pmnb,id:mp-636256} |
| RD_387196903189_000 | computation | Reference Data From Materials Project: {formula:TiFe,spaceGroup:Pm-3m,id:mp-305} |
| RD_387198449568_000 | computation | Reference Data From Materials Project: {formula:TbK3Si3(HO5)2,spaceGroup:Pnma,id:mp-759928} |
| RD_387199798777_000 | computation | Reference Data From Materials Project: {formula:SmPPt,spaceGroup:P-6m2,id:mp-10738} |
| RD_387211999011_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pbcn,id:mp-639748} |
| RD_387215294823_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_387227155853_000 | computation | Reference Data From Materials Project: {formula:CuNi2Sn,spaceGroup:Fm-3m,id:mp-30592} |
| RD_387232933006_000 | computation | Reference Data From Materials Project: {formula:Li3BiS4,spaceGroup:Pnma,id:mp-766422} |
| RD_387237903357_000 | computation | Reference Data From Materials Project: {formula:ScOs2,spaceGroup:P6_3/mmc,id:mp-567612} |
| RD_387238488230_000 | computation | Reference Data From Materials Project: {formula:Ba3La9Mg7Nb5O36,spaceGroup:Pm2m,id:mp-695278} |
| RD_387244271647_000 | computation | Reference Data From Materials Project: {formula:Ba8Ga7,spaceGroup:P2_13,id:mp-30429} |
| RD_387279826225_000 | computation | Reference Data From Materials Project: {formula:PrSe,spaceGroup:Fm-3m,id:mp-1674} |
| RD_387281901129_000 | computation | Reference Data From Materials Project: {formula:Na2LiN,spaceGroup:P4/nmm,id:mp-571587} |
| RD_387283683081_000 | computation | Reference Data From Materials Project: {formula:NaLi5Fe2P2(CO7)2,spaceGroup:P1,id:mp-774170} |
| RD_387290750518_000 | computation | Cl in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_387299245003_000 | computation | Reference Data From Materials Project: {formula:LiNiBO3,spaceGroup:P1,id:mp-777201} |
| RD_387307270559_000 | computation | Reference Data From Materials Project: {formula:Ti2MnCo,spaceGroup:Fm-3m,id:mp-863690} |
| RD_387308827052_000 | computation | Reference Data From Materials Project: {formula:TiCdO3,spaceGroup:R-3,id:mp-13641} |
| RD_387338082257_000 | computation | Reference Data From Materials Project: {formula:Fe5Co(PO4)6,spaceGroup:R3,id:mp-770879} |
| RD_387355194211_000 | computation | Reference Data From Materials Project: {formula:Li4V3SiO10,spaceGroup:P1,id:mp-761711} |
| RD_387362381289_000 | computation | Reference Data From Materials Project: {formula:LaSi2Pt,spaceGroup:Cmcm,id:mp-4283} |
| RD_387392201175_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_046764763093_000 and ClusterEnergyAndForces_6atom_Si__TE_046764763093_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_387402762187_000 | computation | Reference Data From Materials Project: {formula:Na3LiWO5,spaceGroup:P-1,id:mp-566232} |
| RD_387410097862_000 | computation | Reference Data From Materials Project: {formula:Li2AlNiO4,spaceGroup:Pc,id:mp-769762} |
| RD_387416712503_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764652} |
| RD_387425192578_000 | computation | Reference Data From Materials Project: {formula:BH5C4(N2O)2,spaceGroup:Pnn2,id:mp-706227} |
| RD_387432124870_000 | computation | Reference Data From Materials Project: {formula:Li2MoO4,spaceGroup:R-3,id:mp-25080} |
| RD_387463886254_000 | computation | Reference Data From Materials Project: {formula:SrLaTiMnO6,spaceGroup:P2/c,id:mp-691117} |
| RD_387471812972_000 | computation | Reference Data From Materials Project: {formula:TbP,spaceGroup:Fm-3m,id:mp-645} |
| RD_387473973118_000 | computation | Reference Data From Materials Project: {formula:TbRb2F6,spaceGroup:C2/c,id:mp-3010} |
| RD_387505585092_000 | computation | Reference Data From Materials Project: {formula:GaMo4CS8,spaceGroup:F-43m,id:mp-15862} |
| RD_387507707899_000 | computation | Reference Data From Materials Project: {formula:LiCu5F12,spaceGroup:Cmmm,id:mp-753031} |
| RD_387508392913_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-47} |
| RD_387526797579_000 | computation | Reference Data From Materials Project: {formula:CdP2,spaceGroup:P4_12_12,id:mp-12112} |
| RD_387527295043_000 | computation | ClI in AFLOW crystal prototype A3B_aP8_2_3i_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_387533906304_000 | computation | Reference Data From Materials Project: {formula:VH8C10N3Cl4,spaceGroup:P2_1/c,id:mp-706688} |
| RD_387535481183_000 | computation | Reference Data From Materials Project: {formula:Rb2SeO4,spaceGroup:Cc,id:mp-677526} |
| RD_387557122942_000 | computation | Reference Data From Materials Project: {formula:ThFe5,spaceGroup:P6/mmm,id:mp-2689} |
| RD_387561534301_000 | computation | Reference Data From Materials Project: {formula:BaBe2Si2O7,spaceGroup:P2_1nm,id:mp-12797} |
| RD_387566431557_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:R-3m,id:mp-559605} |
| RD_387570365475_000 | computation | Reference Data From Materials Project: {formula:KHg2,spaceGroup:Imcm,id:mp-30717} |
| RD_387570955861_000 | computation | Reference Data From Materials Project: {formula:BaY3F11,spaceGroup:P-1,id:mp-752674} |
| RD_387598225872_000 | computation | Reference Data From Materials Project: {formula:Zr,spaceGroup:Fm-3m,id:mp-8635} |
| RD_387615620418_000 | computation | Reference Data From Materials Project: {formula:Li3FeO3,spaceGroup:P4_2/mnm,id:mp-772348} |
| RD_387616499490_000 | computation | Reference Data From Materials Project: {formula:PH3CS3,spaceGroup:P2_1/c,id:mp-559616} |
| RD_387621869646_000 | computation | Reference Data From Materials Project: {formula:Dy3Ga5O12,spaceGroup:Ia-3d,id:mp-15576} |
| RD_387624927399_000 | computation | CaSi in AFLOW crystal prototype A5B3_tI32_140_cl_ah (Cr5B3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_387630074951_000 | computation | Reference Data From Materials Project: {formula:ScNi,spaceGroup:Pm-3m,id:mp-11521} |
| RD_387630347418_000 | computation | Reference Data From Materials Project: {formula:Nd2CuRu,spaceGroup:Fm-3m,id:mp-864837} |
| RD_387633502715_000 | computation | AlMn in AFLOW crystal prototype A12B_cI26_204_g_a (Al12W). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_387634365137_000 | computation | Reference Data From Materials Project: {formula:Na2Co(Si2O5)2,spaceGroup:P-1,id:mp-19627} |
| RD_387652415302_000 | computation | Reference Data From Materials Project: {formula:FeCo5O12,spaceGroup:C2/m,id:mp-771994} |
| RD_387675232134_000 | computation | Reference Data From Materials Project: {formula:MnV2(PO4)3,spaceGroup:R-3c,id:mp-775212} |
| RD_387685231836_000 | computation | Reference Data From Materials Project: {formula:CeSbO3,spaceGroup:Fd-3m,id:mp-38685} |
| RD_387688383663_000 | computation | Reference Data From Materials Project: {formula:LiCaGe2,spaceGroup:Pmnb,id:mp-13917} |
| RD_387703632309_000 | computation | MgO in AFLOW crystal prototype AB_hP2_187_a_d (Tungsten Carbide). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_387713777468_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:Pna2_1,id:mp-2254} |
| RD_387723002661_000 | computation | Reference Data From Materials Project: {formula:LuH24C4N4Cl7,spaceGroup:P2,id:mp-600181} |
| RD_387727209818_000 | computation | Reference Data From Materials Project: {formula:RbBiF6,spaceGroup:R-3,id:mp-27421} |
| RD_387729384306_000 | computation | Reference Data From Materials Project: {formula:Pr2SiTeO4,spaceGroup:P2_1/c,id:mp-541996} |
| RD_387731564432_000 | computation | CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_387759417436_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_387760836757_000 | computation | Reference Data From Materials Project: {formula:CeCu,spaceGroup:Pmcn,id:mp-636198} |
| RD_387770174596_000 | computation | Reference Data From Materials Project: {formula:Ta2H,spaceGroup:P-4m2,id:mp-632311} |
| RD_387805645555_000 | computation | Reference Data From Materials Project: {formula:Ti2MnNi,spaceGroup:Fm-3m,id:mp-865712} |
| RD_387806738527_000 | computation | Reference Data From Materials Project: {formula:Li5V(SiO4)2,spaceGroup:C2,id:mp-761623} |
| RD_387810492196_000 | computation | Reference Data From Materials Project: {formula:Ca(HO)2,spaceGroup:P2_1/c,id:mp-643392} |
| RD_387843589696_000 | computation | Reference Data From Materials Project: {formula:BaPdCl4,spaceGroup:Pcnb,id:mp-30102} |
| RD_387863056207_000 | computation | Reference Data From Materials Project: {formula:YbK3(SO4)3,spaceGroup:Cc,id:mp-662565} |
| RD_387867688744_000 | computation | Reference Data From Materials Project: {formula:Rb2RhF6,spaceGroup:P-3m1,id:mp-22214} |
| RD_387877433176_000 | computation | Reference Data From Materials Project: {formula:YbGeO3,spaceGroup:Pm-3m,id:mp-865758} |
| RD_387924652369_000 | computation | Reference Data From Materials Project: {formula:HfCo2,spaceGroup:Fd-3m,id:mp-2337} |
| RD_387964114388_000 | computation | Reference Data From Materials Project: {formula:MoP3Pb2O11,spaceGroup:P2_1/c,id:mp-567152} |
| RD_387968322860_000 | computation | Reference Data From Materials Project: {formula:SrNi2P2(H2O5)2,spaceGroup:C2/m,id:mp-863961} |
| RD_387980904704_000 | computation | Reference Data From Materials Project: {formula:KBi6BrO9,spaceGroup:Ia-3d,id:mp-555393} |
| RD_387981820192_000 | computation | Reference Data From Materials Project: {formula:NiAs,spaceGroup:P6_3/mmc,id:mp-2346} |
| RD_387992144049_000 | computation | AlU in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_388004288273_000 | computation | OSi in AFLOW crystal prototype A2B_oC108_65_ehnopq2r_gopr. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_388021454545_000 | computation | Reference Data From Materials Project: {formula:Ti12Fe5O32,spaceGroup:R3,id:mp-773987} |
| RD_388036077788_000 | computation | Sn in AFLOW crystal prototype A_tI4_141_a (betaSn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_388070726160_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763164} |
| RD_388072605721_000 | computation | Reference Data From Materials Project: {formula:ThGeS,spaceGroup:I4/mmm,id:mp-6979} |
| RD_388081373153_000 | computation | Reference Data From Materials Project: {formula:CrHg3O5,spaceGroup:Pc2_1b,id:mp-565639} |
| RD_388084667311_000 | computation | Reference Data From Materials Project: {formula:CaCu9Sn4,spaceGroup:I4/mcm,id:mp-571034} |
| RD_388090395840_000 | computation | Reference Data From Materials Project: {formula:PuH2,spaceGroup:Fm-3m,id:mp-24720} |
| RD_388092937645_000 | computation | Reference Data From Materials Project: {formula:Nb3Bi,spaceGroup:Pm-3n,id:mp-568014} |
| RD_388100648542_000 | computation | Reference Data From Materials Project: {formula:LiVFeP2(HO5)2,spaceGroup:P1,id:mp-765075} |
| RD_388130611270_000 | computation | Reference Data From Materials Project: {formula:RbAu,spaceGroup:Pm-3m,id:mp-30373} |
| RD_388152635521_000 | computation | Reference Data From Materials Project: {formula:Ca4PtO6,spaceGroup:R-3c,id:mp-8568} |
| RD_388156081084_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2(PO4)3,spaceGroup:C2,id:mp-780151} |
| RD_388185590479_000 | computation | Reference Data From Materials Project: {formula:CdGe(BiO3)2,spaceGroup:P2_1/c,id:mp-554740} |
| RD_388189421539_000 | computation | Reference Data From Materials Project: {formula:PaMn2Al,spaceGroup:Fm-3m,id:mp-861991} |
| RD_388192684121_000 | computation | CO in AFLOW crystal prototype AB2_tP12_92_a_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_388196527105_000 | computation | Reference Data From Materials Project: {formula:AlFe2,spaceGroup:Fd-3m,id:mp-31184} |
| RD_388200718394_000 | computation | Reference Data From Materials Project: {formula:Sr12Co10O27,spaceGroup:P1,id:mp-698692} |
| RD_388238952448_000 | computation | Reference Data From Materials Project: {formula:PmInPt2,spaceGroup:Fm-3m,id:mp-862925} |
| RD_388256481072_000 | computation | Reference Data From Materials Project: {formula:As3Pb5ClO9,spaceGroup:P6_3/m,id:mp-510724} |
| RD_388256938108_000 | computation | Reference Data From Materials Project: {formula:PmLi2Si,spaceGroup:Fm-3m,id:mp-862946} |
| RD_388265193271_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe3O8,spaceGroup:P6_3mc,id:mp-770757} |
| RD_388283032531_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Cu3Sb3O16,spaceGroup:Cm,id:mp-776445} |
| RD_388300108437_000 | computation | Reference Data From Materials Project: {formula:Sc2TcAu,spaceGroup:Fm-3m,id:mp-862378} |
| RD_388327254285_000 | computation | Reference Data From Materials Project: {formula:Pr3Se4,spaceGroup:I-43d,id:mp-722} |
| RD_388331820447_000 | computation | Reference Data From Materials Project: {formula:RbAg4I5,spaceGroup:P1,id:mp-676687} |
| RD_388334156241_000 | computation | Reference Data From Materials Project: {formula:Cs3Li2Ga(MoO4)4,spaceGroup:I-42d,id:mp-642261} |
| RD_388334977935_000 | computation | OTi 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_388336610662_000 | computation | Reference Data From Materials Project: {formula:Ba5Sn3,spaceGroup:I4/mcm,id:mp-17325} |
| RD_388349846298_000 | computation | Reference Data From Materials Project: {formula:CuN6,spaceGroup:Pmcn,id:mp-608366} |
| RD_388367790803_000 | computation | Reference Data From Materials Project: {formula:CaTl3,spaceGroup:Pm-3m,id:mp-526} |
| RD_388368561771_000 | computation | Reference Data From Materials Project: {formula:Ni21(SnP3)2,spaceGroup:Fm-3m,id:mp-568562} |
| RD_388370335469_000 | computation | Reference Data From Materials Project: {formula:Dy2Ni7,spaceGroup:R-3m,id:mp-865205} |
| RD_388370527457_000 | computation | Reference Data From Materials Project: {formula:PuIr2,spaceGroup:Fd-3m,id:mp-2840} |
| RD_388378859596_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P-1,id:mp-761478} |
| RD_388391055970_000 | computation | Reference Data From Materials Project: {formula:HfRu,spaceGroup:Pm-3m,id:mp-2802} |
| RD_388400341133_000 | computation | Reference Data From Materials Project: {formula:Mn3B7ClO13,spaceGroup:Pca2_1,id:mp-566077} |
| RD_388402310582_000 | computation | Reference Data From Materials Project: {formula:NaSi2(HO2)3,spaceGroup:F2dd,id:mp-697027} |
| RD_388427476194_000 | computation | Reference Data From Materials Project: {formula:ScCo3C,spaceGroup:Pm-3m,id:mp-10270} |
| RD_388470506168_000 | computation | Reference Data From Materials Project: {formula:TaPbSe2,spaceGroup:P-6m2,id:mp-567736} |
| RD_388476040059_000 | computation | Reference Data From Materials Project: {formula:Li2TiSiO5,spaceGroup:P4/nmm,id:mp-6332} |
| RD_388477982651_000 | computation | Reference Data From Materials Project: {formula:CaCuO2,spaceGroup:P22_12_1,id:mp-554775} |
| RD_388486416316_000 | computation | Reference Data From Materials Project: {formula:K4WO5,spaceGroup:P-1,id:mp-540967} |
| RD_388489611539_000 | computation | Reference Data From Materials Project: {formula:BaBeGa,spaceGroup:F-43m,id:mp-631517} |
| RD_388495133530_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2NiO6,spaceGroup:P-1,id:mp-762672} |
| RD_388513397283_000 | computation | Reference Data From Materials Project: {formula:Cd2P2O7,spaceGroup:P-1,id:mp-27686} |
| RD_388514915314_000 | computation | Reference Data From Materials Project: {formula:GdTl,spaceGroup:Pm-3m,id:mp-19966} |
| RD_388529777684_000 | computation | Reference Data From Materials Project: {formula:Li2RuO3,spaceGroup:C2/m,id:mp-4630} |
| RD_388541389312_000 | computation | Reference Data From Materials Project: {formula:Yb(NiP)2,spaceGroup:I4/mmm,id:mp-570412} |
| RD_388550222712_000 | computation | Reference Data From Materials Project: {formula:Cd2P3Cl,spaceGroup:C2/c,id:mp-644431} |
| RD_388562523824_000 | computation | Reference Data From Materials Project: {formula:LuB2C,spaceGroup:P4_2/mbc,id:mp-15706} |
| RD_388584035393_000 | computation | Reference Data From Materials Project: {formula:BaLa2Te5O14,spaceGroup:C2/c,id:mp-559703} |
| RD_388587776084_000 | computation | Reference Data From Materials Project: {formula:BaUS3,spaceGroup:Pbnm,id:mp-3601} |
| RD_388609203387_000 | computation | Reference Data From Materials Project: {formula:K3Ta2Ag3Se8,spaceGroup:C2/c,id:mp-582161} |
| RD_388619878182_000 | computation | Reference Data From Materials Project: {formula:Li2VCrP2(HO5)2,spaceGroup:P-1,id:mp-767007} |
| RD_388633629182_000 | computation | Reference Data From Materials Project: {formula:K2CoS2,spaceGroup:Imcb,id:mp-5131} |
| RD_388696337309_000 | computation | Reference Data From Materials Project: {formula:RhC2ClO2,spaceGroup:I-42d,id:mp-559788} |
| RD_388700309899_000 | computation | Reference Data From Materials Project: {formula:Al5CuSe8,spaceGroup:F-43m,id:mp-37405} |
| RD_388707949630_000 | computation | Reference Data From Materials Project: {formula:La3Ni2O7,spaceGroup:Ccmm,id:mp-18926} |
| RD_388712344246_000 | computation | Reference Data From Materials Project: {formula:Te7(OF5)6,spaceGroup:R-3,id:mp-560802} |
| RD_388723538395_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pmna,id:mp-600050} |
| RD_388747112761_000 | computation | Reference Data From Materials Project: {formula:Fe,spaceGroup:Fm-3m,id:mp-150} |
| RD_388785718649_000 | computation | Reference Data From Materials Project: {formula:Nb3SnS6,spaceGroup:P6_322,id:mp-557640} |
| RD_388801965698_000 | computation | Reference Data From Materials Project: {formula:Fe2O3,spaceGroup:Cm,id:mp-705547} |
| RD_388802079376_000 | computation | Reference Data From Materials Project: {formula:RbTiCl3,spaceGroup:P6_3/mmc,id:mp-28282} |
| RD_388807994992_000 | computation | OV in AFLOW crystal prototype A2B_mC24_12_2ij_gi (metal-oxide; O2V1, ICSD #34416). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_388811486504_000 | computation | Reference Data From Materials Project: {formula:Lu2NiIr,spaceGroup:Fm-3m,id:mp-865337} |
| RD_388815560381_000 | computation | Reference Data From Materials Project: {formula:PrAg2,spaceGroup:P6/mmm,id:mp-568654} |
| RD_388839633268_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_388840228737_000 | computation | CrO in AFLOW crystal prototype A8B21_aP29_2_4i_a10i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_388844426499_000 | computation | Reference Data From Materials Project: {formula:Ca9Zn4Bi9,spaceGroup:Pmcb,id:mp-27262} |
| RD_388854175241_000 | computation | Reference Data From Materials Project: {formula:LiV3(O2F)2,spaceGroup:Pbnm,id:mp-765252} |
| RD_388897945368_000 | computation | Reference Data From Materials Project: {formula:Rb,spaceGroup:I4_1/amd,id:mp-639736} |
| RD_388898222626_000 | computation | Reference Data From Materials Project: {formula:SrMn2(PO4)2,spaceGroup:P-1,id:mp-561972} |
| RD_388933219269_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_388957612509_000 | computation | Reference Data From Materials Project: {formula:Lu2(SO4)3,spaceGroup:R-3c,id:mp-768453} |
| RD_388972315022_000 | computation | TeZn in AFLOW crystal prototype AB_hP6_181_c_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_388987808610_000 | computation | Reference Data From Materials Project: {formula:RbNb(BO3)2,spaceGroup:Pc,id:mp-556808} |
| RD_388989107873_000 | computation | Reference Data From Materials Project: {formula:LiMn3(P3O10)2,spaceGroup:C2ce,id:mp-849255} |
| RD_388998661911_000 | computation | Reference Data From Materials Project: {formula:BaZnAs2O7,spaceGroup:P2_1/c,id:mp-554083} |
| RD_389004359289_000 | computation | Reference Data From Materials Project: {formula:Na2PtO3,spaceGroup:Fddd,id:mp-560860} |
| RD_389029086513_000 | computation | Reference Data From Materials Project: {formula:Zn(CO2)2,spaceGroup:P2_1/c,id:mp-559437} |
| RD_389029261616_000 | computation | Reference Data From Materials Project: {formula:GdMgPt,spaceGroup:P-62m,id:mp-22028} |
| RD_389033201861_000 | computation | Reference Data From Materials Project: {formula:Cs4GeO4,spaceGroup:P2_1/c,id:mp-771321} |
| RD_389034421110_000 | computation | FeV 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_389041234157_000 | computation | Reference Data From Materials Project: {formula:CdSe,spaceGroup:F-43m,id:mp-2691} |
| RD_389052722540_000 | computation | Reference Data From Materials Project: {formula:KY2Ti2S2O5,spaceGroup:P4/mmm,id:mp-6847} |
| RD_389056497473_000 | computation | Reference Data From Materials Project: {formula:K2LiAlH6,spaceGroup:Fm-3m,id:mp-24411} |
| RD_389060290709_000 | computation | Reference Data From Materials Project: {formula:EuMnO3,spaceGroup:Pbnm,id:mp-25667} |
| RD_389068778521_000 | computation | Reference Data From Materials Project: {formula:YbTmRh2,spaceGroup:Fm-3m,id:mp-865422} |
| RD_389075600538_000 | computation | Reference Data From Materials Project: {formula:LiNbO2,spaceGroup:P6_3/mmc,id:mp-3924} |
| RD_389080289801_000 | computation | Reference Data From Materials Project: {formula:Fe2TeWC10SeO10,spaceGroup:P-1,id:mp-624009} |
| RD_389094284483_000 | computation | Reference Data From Materials Project: {formula:Li4Cr2Co3Sb3O16,spaceGroup:P1,id:mp-767087} |
| RD_389106726424_000 | computation | Reference Data From Materials Project: {formula:AgAsO3,spaceGroup:Pc2_1b,id:mp-558950} |
| RD_389145407942_000 | computation | Reference Data From Materials Project: {formula:U5Re3C8,spaceGroup:P4/mbm,id:mp-680561} |
| RD_389146082576_000 | computation | Reference Data From Materials Project: {formula:TiVO3,spaceGroup:R-3,id:mp-770602} |
| RD_389149202610_000 | computation | Br in AFLOW crystal prototype A_oI2_71_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_389157914159_000 | computation | Reference Data From Materials Project: {formula:AlCo3C,spaceGroup:Pm-3m,id:mp-10037} |
| RD_389159019221_000 | computation | Reference Data From Materials Project: {formula:Pm2ZnRu,spaceGroup:Fm-3m,id:mp-862728} |
| RD_389182114365_000 | computation | Reference Data From Materials Project: {formula:PbWO4,spaceGroup:P2_1/c,id:mp-641415} |
| RD_389186852061_000 | computation | Reference Data From Materials Project: {formula:RbTeNO3F4,spaceGroup:P1,id:mp-560578} |
| RD_389197733632_000 | computation | Reference Data From Materials Project: {formula:DyVO4,spaceGroup:I4_1/amd,id:mp-18784} |
| RD_389207446042_000 | computation | Ag in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_389209123360_000 | computation | Reference Data From Materials Project: {formula:Mg6Si7Ni16,spaceGroup:Fm-3m,id:mp-570457} |
| RD_389217541543_000 | computation | Reference Data From Materials Project: {formula:CsBr,spaceGroup:Pm-3m,id:mp-22906} |
| RD_389223132502_000 | computation | Reference Data From Materials Project: {formula:Mg2SiPt,spaceGroup:P6_3/mmc,id:mp-14793} |
| RD_389242627364_000 | computation | Reference Data From Materials Project: {formula:Rb2PrO3,spaceGroup:Cmc2_1,id:mp-755057} |
| RD_389243535867_000 | computation | Reference Data From Materials Project: {formula:Ba11In6O3,spaceGroup:I4/mcm,id:mp-605809} |
| RD_389255781459_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:Pm-3m,id:mp-10869} |
| RD_389303759856_000 | computation | Reference Data From Materials Project: {formula:RbSb3Se5,spaceGroup:P2_1/c,id:mp-4721} |
| RD_389325680268_000 | computation | Reference Data From Materials Project: {formula:Li10V3Cr5O16,spaceGroup:P1,id:mp-764096} |
| RD_389339281030_000 | computation | Reference Data From Materials Project: {formula:Pr2In8Pd,spaceGroup:P4/mmm,id:mp-861587} |
| RD_389353688056_000 | computation | Reference Data From Materials Project: {formula:HoSnPt,spaceGroup:P-62m,id:mp-30733} |
| RD_389355193308_000 | computation | Reference Data From Materials Project: {formula:Sm2S3,spaceGroup:I-42d,id:mp-32645} |
| RD_389363588805_000 | computation | OTa in AFLOW crystal prototype AB4_tP5_123_c_abh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_389399228711_000 | computation | Reference Data From Materials Project: {formula:Ba3(InP2)2,spaceGroup:C2/c,id:mp-19913} |
| RD_389412018681_000 | computation | Reference Data From Materials Project: {formula:NpAl2Pd5,spaceGroup:I4/mmm,id:mp-569227} |
| RD_389428538712_000 | computation | Reference Data From Materials Project: {formula:BeVCo2,spaceGroup:Fm-3m,id:mp-866288} |
| RD_389429330588_000 | computation | OV in AFLOW crystal prototype A3B2_hR10_167_e_c (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_389445160021_000 | computation | Reference Data From Materials Project: {formula:Cs2H6Pt,spaceGroup:Fm-3m,id:mp-643243} |
| RD_389450920672_000 | computation | Reference Data From Materials Project: {formula:Y10W2O21,spaceGroup:Pbna,id:mp-579400} |
| RD_389450921833_000 | computation | Reference Data From Materials Project: {formula:LiNi4(PO4)3,spaceGroup:Cmc2_1,id:mp-765799} |
| RD_389458276625_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3SnO8,spaceGroup:P6_3mc,id:mp-773163} |
| RD_389480874309_000 | computation | Reference Data From Materials Project: {formula:YbVO4,spaceGroup:I4_1/amd,id:mp-18799} |
| RD_389483400518_000 | computation | Reference Data From Materials Project: {formula:Sr3Y(BO3)3,spaceGroup:R-3,id:mp-17025} |
| RD_389505993895_000 | computation | Reference Data From Materials Project: {formula:SmZnAu2,spaceGroup:Fm-3m,id:mp-867860} |
| RD_389512334920_000 | computation | Reference Data From Materials Project: {formula:Fe10O11F9,spaceGroup:P1,id:mp-779093} |
| RD_389551413276_000 | computation | Reference Data From Materials Project: {formula:SrMgTl2,spaceGroup:Fm-3m,id:mp-867172} |
| RD_389556507515_000 | computation | Reference Data From Materials Project: {formula:Ca3C3Cl2,spaceGroup:Cmcm,id:mp-28160} |
| RD_389561504115_000 | computation | Reference Data From Materials Project: {formula:Na5La(WO4)4,spaceGroup:I4_1/a,id:mp-558234} |
| RD_389570835940_000 | computation | Reference Data From Materials Project: {formula:V2N,spaceGroup:P-31m,id:mp-684903} |
| RD_389573590578_000 | computation | Reference Data From Materials Project: {formula:YSi3Ni,spaceGroup:Cmmm,id:mp-10284} |
| RD_389577223140_000 | computation | Reference Data From Materials Project: {formula:Cr2(Co7B2)3,spaceGroup:Fm-3m,id:mp-542727} |
| RD_389578749013_000 | computation | I in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_389587072954_000 | computation | Reference Data From Materials Project: {formula:Sr(GaTe2)2,spaceGroup:I422,id:mp-33880} |
| RD_389592791499_000 | computation | Reference Data From Materials Project: {formula:K4IrO4,spaceGroup:C2/m,id:mp-8429} |
| RD_389593198949_000 | computation | Reference Data From Materials Project: {formula:Fe6O11F,spaceGroup:Cm2m,id:mp-780205} |
| RD_389594272755_000 | computation | Reference Data From Materials Project: {formula:Ti2CuS4,spaceGroup:Fd-3m,id:mp-3951} |
| RD_389595130438_000 | computation | Reference Data From Materials Project: {formula:H3CSClO,spaceGroup:P2_1/c,id:mp-644221} |
| RD_389599821244_000 | computation | Reference Data From Materials Project: {formula:Pm3Tl,spaceGroup:Pm-3m,id:mp-867199} |
| RD_389603240387_000 | computation | Reference Data From Materials Project: {formula:Li2Co(CO3)2,spaceGroup:P1,id:mp-767053} |
| RD_389636676014_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ccm2_1,id:mp-556218} |
| RD_389640428356_000 | computation | Reference Data From Materials Project: {formula:TbAl3,spaceGroup:P6_3/mmc,id:mp-867232} |
| RD_389650605423_000 | computation | Reference Data From Materials Project: {formula:PrAl2,spaceGroup:Fd-3m,id:mp-1189} |
| RD_389664746723_000 | computation | Reference Data From Materials Project: {formula:Cs2In3,spaceGroup:I-4m2,id:mp-567752} |
| RD_389666515101_000 | computation | Reference Data From Materials Project: {formula:ScPd,spaceGroup:Pm-3m,id:mp-2781} |
| RD_389686135964_000 | computation | Reference Data From Materials Project: {formula:KAlH6(OF3)2,spaceGroup:Pa3,id:mp-723378} |
| RD_389710367553_000 | computation | Reference Data From Materials Project: {formula:Sm3(CoGe2)2,spaceGroup:C2/m,id:mp-567997} |
| RD_389746666375_000 | computation | Reference Data From Materials Project: {formula:Pr2P3(HO2)5,spaceGroup:P2_1/c,id:mp-722780} |
| RD_389766536368_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_447149869262_000 and ClusterEnergyAndForces_5atom_Si__TE_447149869262_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_389769129520_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:Cc2m,id:mp-765687} |
| RD_389769818901_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P2_1nb,id:mp-554089} |
| RD_389776355060_000 | computation | Reference Data From Materials Project: {formula:CrH6SO7,spaceGroup:Cc,id:mp-745180} |
| RD_389776364395_000 | computation | Reference Data From Materials Project: {formula:SmFeAsO,spaceGroup:P4/nmm,id:mp-24944} |
| RD_389795414950_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6_3/mmc,id:mp-559928} |
| RD_389806498719_000 | computation | Reference Data From Materials Project: {formula:LiBi(PO3)4,spaceGroup:C2/c,id:mp-759871} |
| RD_389827114383_000 | computation | Reference Data From Materials Project: {formula:Ga2Os,spaceGroup:Fddd,id:mp-570875} |
| RD_389863912636_000 | computation | Reference Data From Materials Project: {formula:Fe2WO6,spaceGroup:Pcnb,id:mp-25749} |
| RD_389870180418_000 | computation | Reference Data From Materials Project: {formula:Cr2CdSe4,spaceGroup:Fd-3m,id:mp-22605} |
| RD_389873273363_000 | computation | Reference Data From Materials Project: {formula:Rb2FeF5,spaceGroup:Pmnb,id:mp-555378} |
| RD_389876990141_000 | computation | Reference Data From Materials Project: {formula:Tm2ZnRu,spaceGroup:Fm-3m,id:mp-865351} |
| RD_389886433666_000 | computation | Reference Data From Materials Project: {formula:HgI2,spaceGroup:P4_2/nmc,id:mp-23192} |
| RD_389903643749_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3TeO12,spaceGroup:P2,id:mp-771455} |
| RD_389913536220_000 | computation | Reference Data From Materials Project: {formula:Mn15NiO32,spaceGroup:R-3m,id:mp-853227} |
| RD_389940356803_000 | computation | Reference Data From Materials Project: {formula:Ag2Se,spaceGroup:Ccme,id:mp-32758} |
| RD_389940758997_000 | computation | Reference Data From Materials Project: {formula:PrZnNi,spaceGroup:P-62m,id:mp-12703} |
| RD_389950323793_000 | computation | Reference Data From Materials Project: {formula:PrB2Pt2C,spaceGroup:I4/mmm,id:mp-12986} |
| RD_389990295827_000 | computation | Reference Data From Materials Project: {formula:Li3V3Cr2O10,spaceGroup:P-1,id:mp-850150} |
| RD_389993354634_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_390024892622_000 | computation | Reference Data From Materials Project: {formula:Mn8O13F3,spaceGroup:P1,id:mp-850877} |
| RD_390027976494_000 | computation | Reference Data From Materials Project: {formula:TiMnO3,spaceGroup:R-3,id:mp-19082} |
| RD_390038962554_000 | computation | Reference Data From Materials Project: {formula:UV2O6,spaceGroup:P-31m,id:mp-25121} |
| RD_390041098424_000 | computation | Reference Data From Materials Project: {formula:V3CrSn2(PO4)6,spaceGroup:R3,id:mp-776765} |
| RD_390042836996_000 | computation | Reference Data From Materials Project: {formula:Ba5Bi3,spaceGroup:P6_3/mcm,id:mp-29621} |
| RD_390056697034_000 | computation | Reference Data From Materials Project: {formula:TiAlCu2,spaceGroup:Fm-3m,id:mp-4771} |
| RD_390064420518_000 | computation | Reference Data From Materials Project: {formula:FeP3H5NO10,spaceGroup:C2/c,id:mp-743646} |
| RD_390066233570_000 | computation | Reference Data From Materials Project: {formula:Be2RuAu,spaceGroup:Fm-3m,id:mp-867307} |
| RD_390098150437_000 | computation | Reference Data From Materials Project: {formula:AlFeRh2,spaceGroup:Fm-3m,id:mp-861953} |
| RD_390130643534_000 | computation | Reference Data From Materials Project: {formula:Li2Mn5(Si2O7)2,spaceGroup:P-1,id:mp-761381} |
| RD_390139458543_000 | computation | Reference Data From Materials Project: {formula:BaCuP2O7,spaceGroup:P-1,id:mp-8851} |
| RD_390141747858_000 | computation | Reference Data From Materials Project: {formula:VSb3(PO4)4,spaceGroup:Pm,id:mp-775029} |
| RD_390155855471_000 | computation | Reference Data From Materials Project: {formula:Ti(CrS2)2,spaceGroup:P1,id:mp-676144} |
| RD_390186916986_000 | computation | Reference Data From Materials Project: {formula:CrCoGe,spaceGroup:P6_3/mmc,id:mp-10394} |
| RD_390197165957_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_220021236324_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_220021236324_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_390198729647_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_296561955612_000 and ClusterEnergyAndForces_6atom_Si__TE_296561955612_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_390203233755_000 | computation | Reference Data From Materials Project: {formula:MnFeAs,spaceGroup:P-62m,id:mp-4238} |
| RD_390220826734_000 | computation | Reference Data From Materials Project: {formula:NdRh3C,spaceGroup:Pm-3m,id:mp-16287} |
| RD_390272988270_000 | computation | Reference Data From Materials Project: {formula:LiRh,spaceGroup:P-6m2,id:mp-600561} |
| RD_390280982000_000 | computation | Reference Data From Materials Project: {formula:CsSb,spaceGroup:P2_12_12_1,id:mp-573514} |
| RD_390281488209_000 | computation | Reference Data From Materials Project: {formula:Gd,spaceGroup:P6_3/mmc,id:mp-19981} |
| RD_390282259097_000 | computation | Reference Data From Materials Project: {formula:HfNbTc2,spaceGroup:Fm-3m,id:mp-865094} |
| RD_390293720665_000 | computation | Reference Data From Materials Project: {formula:EuAgAs,spaceGroup:P6_3/mmc,id:mp-21330} |
| RD_390306577619_000 | computation | Reference Data From Materials Project: {formula:Sm2TiO5,spaceGroup:Pnma,id:mp-752453} |
| RD_390336648795_000 | computation | Reference Data From Materials Project: {formula:LuSbPt,spaceGroup:F-43m,id:mp-10194} |
| RD_390409230656_000 | computation | Reference Data From Materials Project: {formula:LaTiNO2,spaceGroup:P1,id:mp-776435} |
| RD_390431258302_000 | computation | FeTi in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_390440217987_000 | computation | Reference Data From Materials Project: {formula:MnGaNi2,spaceGroup:Fm-3m,id:mp-20228} |
| RD_390441096001_000 | computation | Reference Data From Materials Project: {formula:TmMgAu2,spaceGroup:Fm-3m,id:mp-865225} |
| RD_390484824814_000 | computation | Reference Data From Materials Project: {formula:KH(IO3)2,spaceGroup:Pca2_1,id:mp-706273} |
| RD_390489978565_000 | computation | Reference Data From Materials Project: {formula:Na4Ni2O5,spaceGroup:P2_1/c,id:mp-780118} |
| RD_390493874793_000 | computation | Reference Data From Materials Project: {formula:KVO2,spaceGroup:P-3m1,id:mp-754988} |
| RD_390495911688_000 | computation | Reference Data From Materials Project: {formula:Sb2S2O,spaceGroup:C2/m,id:mp-861911} |
| RD_390510600885_000 | computation | Reference Data From Materials Project: {formula:Fe2OF3,spaceGroup:Cm2m,id:mp-850409} |
| RD_390516749059_000 | computation | Reference Data From Materials Project: {formula:LiV2(SiO4)2,spaceGroup:P222_1,id:mp-773738} |
| RD_390535509223_000 | computation | Reference Data From Materials Project: {formula:NiH12(NO6)2,spaceGroup:P-1,id:mp-744954} |
| RD_390558195191_000 | computation | Reference Data From Materials Project: {formula:CuTe2Br,spaceGroup:P2_1/c,id:mp-31036} |
| RD_390563038185_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(FeO3)2,spaceGroup:P-1,id:mp-782631} |
| RD_390578509617_000 | computation | Reference Data From Materials Project: {formula:Sr(PPd)2,spaceGroup:I4/mmm,id:mp-3385} |
| RD_390582324038_000 | computation | Reference Data From Materials Project: {formula:CsLiSO4,spaceGroup:Pmnb,id:mp-6597} |
| RD_390607784015_000 | computation | Reference Data From Materials Project: {formula:Mn7(OF3)3,spaceGroup:P1,id:mp-868591} |
| RD_390610540409_000 | computation | Reference Data From Materials Project: {formula:LiVRh2,spaceGroup:Fm-3m,id:mp-867829} |
| RD_390624417910_000 | computation | Reference Data From Materials Project: {formula:Li4V3CoO8,spaceGroup:C2/m,id:mp-771711} |
| RD_390626789938_000 | computation | Reference Data From Materials Project: {formula:Zr3N4,spaceGroup:I-43d,id:mp-11661} |
| RD_390638227579_000 | computation | Reference Data From Materials Project: {formula:Ca3SiBr2,spaceGroup:Cm,id:mp-568791} |
| RD_390645168637_000 | computation | Reference Data From Materials Project: {formula:V2Ga8Cu3,spaceGroup:I-43d,id:mp-570621} |
| RD_390647939734_000 | computation | Reference Data From Materials Project: {formula:Li9Mn7V12O48,spaceGroup:P1,id:mp-851270} |
| RD_390678987219_000 | computation | Reference Data From Materials Project: {formula:FeSbS,spaceGroup:P2_1/c,id:mp-27904} |
| RD_390681615668_000 | computation | Reference Data From Materials Project: {formula:RbNa2Si17,spaceGroup:Fd-3m,id:mp-16836} |
| RD_390699124854_000 | computation | Reference Data From Materials Project: {formula:Cs2LiCr(CN)6,spaceGroup:Fm-3m,id:mp-20988} |
| RD_390703358727_000 | computation | Reference Data From Materials Project: {formula:LiAgF4,spaceGroup:Pbcn,id:mp-752460} |
| RD_390707571452_000 | computation | Reference Data From Materials Project: {formula:Pr(NiSn)2,spaceGroup:I4/mmm,id:mp-567909} |
| RD_390730923538_000 | computation | Reference Data From Materials Project: {formula:AlIr,spaceGroup:Pm-3m,id:mp-1885} |
| RD_390737758575_000 | computation | Reference Data From Materials Project: {formula:Sn2P2O7,spaceGroup:P2_1/c,id:mp-556031} |
| RD_390741629500_000 | computation | Reference Data From Materials Project: {formula:Li2FeCo3O8,spaceGroup:R3m,id:mp-775721} |
| RD_390782619362_000 | computation | Reference Data From Materials Project: {formula:Ba2PrIrO6,spaceGroup:P4/mnc,id:mp-558689} |
| RD_390793174306_000 | computation | Reference Data From Materials Project: {formula:YbPaRh2,spaceGroup:Fm-3m,id:mp-865836} |
| RD_390823201774_000 | computation | Reference Data From Materials Project: {formula:SnHgP14,spaceGroup:Pmcn,id:mp-16403} |
| RD_390826405212_000 | computation | Reference Data From Materials Project: {formula:ThSb,spaceGroup:Pm-3m,id:mp-10637} |
| RD_390827338554_000 | computation | Reference Data From Materials Project: {formula:LiV2P2HO9,spaceGroup:P2_1/m,id:mp-779393} |
| RD_390867740207_000 | computation | Reference Data From Materials Project: {formula:V2O5,spaceGroup:Pnma,id:mp-776882} |
| RD_390876754149_000 | computation | Reference Data From Materials Project: {formula:Mn3OF8,spaceGroup:P1,id:mp-849665} |
| RD_390930350691_000 | computation | Reference Data From Materials Project: {formula:LiMnSiO4,spaceGroup:Pbca,id:mp-775156} |
| RD_390931683761_000 | computation | Reference Data From Materials Project: {formula:UH3,spaceGroup:Pm-3n,id:mp-504970} |
| RD_390935556476_000 | computation | Reference Data From Materials Project: {formula:Lu2NiRu,spaceGroup:Fm-3m,id:mp-865335} |
| RD_390938996054_000 | computation | Reference Data From Materials Project: {formula:TlTcIr2,spaceGroup:Fm-3m,id:mp-631409} |
| RD_390944087162_000 | computation | Reference Data From Materials Project: {formula:Na16Be8H15,spaceGroup:P1,id:mp-685459} |
| RD_390954057846_000 | computation | Reference Data From Materials Project: {formula:Li2MgTi3O8,spaceGroup:P2_13,id:mp-774752} |
| RD_390956544176_000 | computation | Reference Data From Materials Project: {formula:Pr(NiP)2,spaceGroup:I4/mmm,id:mp-569931} |
| RD_390958887092_000 | computation | Reference Data From Materials Project: {formula:Cr6P7O24,spaceGroup:P2_1/m,id:mp-504359} |
| RD_390964919370_000 | computation | Reference Data From Materials Project: {formula:Fe4(P2O7)3,spaceGroup:P2_1/c,id:mp-578661} |
| RD_390967098043_000 | computation | Reference Data From Materials Project: {formula:Li5Fe3Cu2(PO4)6,spaceGroup:P1,id:mp-776934} |
| RD_390974151627_000 | computation | Reference Data From Materials Project: {formula:Ti3CrCu2(PO4)6,spaceGroup:R3,id:mp-775994} |
| RD_390993818181_000 | computation | Reference Data From Materials Project: {formula:Be4N6O19,spaceGroup:P3,id:mp-30142} |
| RD_391019990131_000 | computation | Reference Data From Materials Project: {formula:Nd3InN,spaceGroup:Pm-3m,id:mp-623448} |
| RD_391020988320_000 | computation | Reference Data From Materials Project: {formula:TaSe2,spaceGroup:P6_3/mmc,id:mp-501} |
| RD_391021331638_000 | computation | Reference Data From Materials Project: {formula:LiBePt2,spaceGroup:Fm-3m,id:mp-862316} |
| RD_391048305439_000 | computation | MoS 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_391059404109_000 | computation | Reference Data From Materials Project: {formula:Sr3Cu3(PO4)4,spaceGroup:P2_1/c,id:mp-561012} |
| RD_391072271585_000 | computation | Reference Data From Materials Project: {formula:YCo5,spaceGroup:P6/mmm,id:mp-2827} |
| RD_391095823288_000 | computation | Reference Data From Materials Project: {formula:Cs3AlP2,spaceGroup:P2_1/c,id:mp-619651} |
| RD_391099071010_000 | computation | Reference Data From Materials Project: {formula:InFeBr3,spaceGroup:Pmnb,id:mp-617426} |
| RD_391101652965_000 | computation | Reference Data From Materials Project: {formula:TaP,spaceGroup:I4_1/amd,id:mp-12597} |
| RD_391121087647_000 | computation | Reference Data From Materials Project: {formula:Ni3Mo3C,spaceGroup:Fd-3m,id:mp-569179} |
| RD_391133057554_000 | computation | Reference Data From Materials Project: {formula:K3Rh(NO2)6,spaceGroup:Fm-3m,id:mp-20364} |
| RD_391138972995_000 | computation | Reference Data From Materials Project: {formula:Pb3Au,spaceGroup:I-42m,id:mp-30412} |
| RD_391140910225_000 | computation | Reference Data From Materials Project: {formula:La(GePt)2,spaceGroup:P2_1/m,id:mp-21218} |
| RD_391147871007_000 | computation | Reference Data From Materials Project: {formula:LiFe3(OF3)2,spaceGroup:P2_1/c,id:mp-779990} |
| RD_391149058210_000 | computation | Reference Data From Materials Project: {formula:Na2Cr4O13,spaceGroup:P2_1/c,id:mp-780181} |
| RD_391151994245_000 | computation | Reference Data From Materials Project: {formula:Ba4PtO6,spaceGroup:R-3c,id:mp-8727} |
| RD_391154843103_000 | computation | Reference Data From Materials Project: {formula:HgB2(CN)8,spaceGroup:P-3m1,id:mp-567699} |
| RD_391157014581_000 | computation | Reference Data From Materials Project: {formula:MgNi3B2,spaceGroup:P6_422,id:mp-571428} |
| RD_391163832422_000 | computation | Reference Data From Materials Project: {formula:LiSb(TeO4)3,spaceGroup:P2,id:mp-849732} |
| RD_391170066568_000 | computation | Reference Data From Materials Project: {formula:Cs2PtC2(OF)4,spaceGroup:C2/m,id:mp-600193} |
| RD_391203352738_000 | computation | Reference Data From Materials Project: {formula:Li3V3(BO5)2,spaceGroup:P-1,id:mp-770358} |
| RD_391211738499_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:P2_1/c,id:mp-763500} |
| RD_391213527150_000 | computation | Reference Data From Materials Project: {formula:Re3(SCl)7,spaceGroup:P31c,id:mp-680059} |
| RD_391221884699_000 | computation | Reference Data From Materials Project: {formula:Li5V5Cl16,spaceGroup:C2me,id:mp-532443} |
| RD_391235358934_000 | computation | Reference Data From Materials Project: {formula:ScMnSi,spaceGroup:P-62m,id:mp-9550} |
| RD_391265941473_000 | computation | Reference Data From Materials Project: {formula:NiS,spaceGroup:P6_3/mmc,id:mp-594} |
| RD_391270468891_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2Fe3(PO4)6,spaceGroup:P1,id:mp-761378} |
| RD_391288895263_000 | computation | Reference Data From Materials Project: {formula:CaDyHg2,spaceGroup:Fm-3m,id:mp-866228} |
| RD_391294057462_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:R3m,id:mp-570641} |
| RD_391308020956_000 | computation | Reference Data From Materials Project: {formula:Li12Al3Si4,spaceGroup:I-43d,id:mp-14378} |
| RD_391315528179_000 | computation | Reference Data From Materials Project: {formula:Ga(Ag3Se2)3,spaceGroup:P2_13,id:mp-27163} |
| RD_391317554021_000 | computation | AlCr in AFLOW crystal prototype AB2_tI6_139_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_391379224463_000 | computation | Reference Data From Materials Project: {formula:TiMn2Al,spaceGroup:Fm-3m,id:mp-865531} |
| RD_391379275127_000 | computation | ILi 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_391379301130_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P-31m,id:mp-556963} |
| RD_391399604161_000 | computation | OTi 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_391404011709_000 | computation | Reference Data From Materials Project: {formula:MoS2N2Cl5,spaceGroup:P-1,id:mp-558183} |
| RD_391410194140_000 | computation | Reference Data From Materials Project: {formula:Ho2TiO5,spaceGroup:Pnam,id:mp-768605} |
| RD_391443742923_000 | computation | Reference Data From Materials Project: {formula:Fe6O7F5,spaceGroup:Cm,id:mp-778782} |
| RD_391448243548_000 | computation | Reference Data From Materials Project: {formula:S2XeNO4F3,spaceGroup:P2_1/c,id:mp-560139} |
| RD_391456491609_000 | computation | NiPt in AFLOW crystal prototype AB_tP2_123_a_d (CuAu). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_391490318823_000 | computation | Reference Data From Materials Project: {formula:AsN(OF3)2,spaceGroup:C2/m,id:mp-611316} |
| RD_391490354492_000 | computation | Reference Data From Materials Project: {formula:Sb4Br2O5,spaceGroup:P2_1/c,id:mp-27700} |
| RD_391501526293_000 | computation | Reference Data From Materials Project: {formula:CaH20C4S4(NO6)2,spaceGroup:P-1,id:mp-24272} |
| RD_391502305815_000 | computation | Reference Data From Materials Project: {formula:Rb7Au5O2,spaceGroup:Immm,id:mp-510076} |
| RD_391549517114_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P6_222,id:mp-868343} |
| RD_391555168779_000 | computation | FeNb in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_391566293342_000 | computation | Reference Data From Materials Project: {formula:VGaFe2,spaceGroup:Fm-3m,id:mp-21883} |
| RD_391579149467_000 | computation | Reference Data From Materials Project: {formula:Ca3Sc2(SiO4)3,spaceGroup:Ia-3d,id:mp-6255} |
| RD_391582191090_000 | computation | Reference Data From Materials Project: {formula:Li2Co(SiO3)2,spaceGroup:P2_1,id:mp-765005} |
| RD_391589204133_000 | computation | Reference Data From Materials Project: {formula:Cs2TlCl5,spaceGroup:Pmnb,id:mp-541696} |
| RD_391589738563_000 | computation | Reference Data From Materials Project: {formula:Rb8Tl11,spaceGroup:R-3c,id:mp-542781} |
| RD_391590876076_000 | computation | Reference Data From Materials Project: {formula:LiCr2(PO4)3,spaceGroup:Pc2_1n,id:mp-31688} |
| RD_391594980850_000 | computation | Reference Data From Materials Project: {formula:Ce10Te19,spaceGroup:P4_2/n,id:mp-645273} |
| RD_391596701640_000 | computation | Reference Data From Materials Project: {formula:LiNiBO3,spaceGroup:P2_1/c,id:mp-777079} |
| RD_391605620920_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_730383734092_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_730383734092_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_391610490637_000 | computation | Reference Data From Materials Project: {formula:CaZn,spaceGroup:Ccmm,id:mp-30483} |
| RD_391628107558_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:P4_12_12,id:mp-778746} |
| RD_391639123652_000 | computation | Reference Data From Materials Project: {formula:CrHg(PbO3)2,spaceGroup:P-1,id:mp-566001} |
| RD_391661427657_000 | computation | Reference Data From Materials Project: {formula:Li4FeP2O9,spaceGroup:Pbca,id:mp-761506} |
| RD_391668664094_000 | computation | Reference Data From Materials Project: {formula:K2Ga2As3,spaceGroup:P2_1/c,id:mp-15432} |
| RD_391710769396_000 | computation | Reference Data From Materials Project: {formula:SiRu,spaceGroup:P2_13,id:mp-189} |
| RD_391716561913_000 | computation | Reference Data From Materials Project: {formula:ThSnRu2,spaceGroup:Fm-3m,id:mp-865944} |
| RD_391766179816_000 | computation | Reference Data From Materials Project: {formula:LiVPO4F,spaceGroup:P1,id:mp-776659} |
| RD_391787085964_000 | computation | Reference Data From Materials Project: {formula:Li2MnVP2(HO5)2,spaceGroup:P-1,id:mp-777091} |
| RD_391795055045_000 | computation | Reference Data From Materials Project: {formula:Gd3P4Pd7,spaceGroup:C2/m,id:mp-647029} |
| RD_391798161211_000 | computation | Reference Data From Materials Project: {formula:Li5BiO4,spaceGroup:P4_2/nmc,id:mp-768986} |
| RD_391802918609_000 | computation | Reference Data From Materials Project: {formula:MnBe2Pt,spaceGroup:Fm-3m,id:mp-864944} |
| RD_391817173269_000 | computation | Reference Data From Materials Project: {formula:LiAlCrO4,spaceGroup:Pnma,id:mp-770545} |
| RD_391835684103_000 | computation | Reference Data From Materials Project: {formula:Ca4Mn3O10,spaceGroup:Pcab,id:mp-565885} |
| RD_391837584441_000 | computation | Reference Data From Materials Project: {formula:LaRe2W,spaceGroup:F-43m,id:mp-631343} |
| RD_391839673450_000 | computation | Reference Data From Materials Project: {formula:Zn(GaO2)2,spaceGroup:Fd-3m,id:mp-5794} |
| RD_391844602798_000 | computation | Reference Data From Materials Project: {formula:Fe10O11F9,spaceGroup:P1,id:mp-779774} |
| RD_391860671067_000 | computation | Reference Data From Materials Project: {formula:Lu2NiIr,spaceGroup:Fm-3m,id:mp-865337} |
| RD_391887759615_000 | computation | Reference Data From Materials Project: {formula:Nd5Fe5As5O4F,spaceGroup:P-1,id:mp-698941} |
| RD_391915941566_000 | computation | Reference Data From Materials Project: {formula:K4Ge23,spaceGroup:Pm-3n,id:mp-27800} |
| RD_391926259322_000 | computation | Reference Data From Materials Project: {formula:Fe3NiN,spaceGroup:Pm-3m,id:mp-510381} |
| RD_391932731285_000 | computation | Reference Data From Materials Project: {formula:Ce9SmO20,spaceGroup:P-1,id:mp-676636} |
| RD_391936450829_000 | computation | Reference Data From Materials Project: {formula:La6Ni6P17,spaceGroup:I-43m,id:mp-17684} |
| RD_391937974897_000 | computation | Reference Data From Materials Project: {formula:P4S3I2,spaceGroup:Pbnm,id:mp-608106} |
| RD_391948611535_000 | computation | Reference Data From Materials Project: {formula:Li2SiNiO4,spaceGroup:Pna2_1,id:mp-767648} |
| RD_391948691545_000 | computation | Reference Data From Materials Project: {formula:SnSe2(Cl4O)2,spaceGroup:C2/c,id:mp-560193} |
| RD_391969078199_000 | computation | Reference Data From Materials Project: {formula:Cs2LiVO4,spaceGroup:Cmc2_1,id:mp-541190} |
| RD_392014059737_000 | computation | Reference Data From Materials Project: {formula:NaNb6O15F,spaceGroup:C2mm,id:mp-8084} |
| RD_392025262203_000 | computation | Reference Data From Materials Project: {formula:PrAl2Ni3,spaceGroup:P6/mmm,id:mp-10897} |
| RD_392034184842_000 | computation | Reference Data From Materials Project: {formula:Na3Fe2(PO4)3,spaceGroup:P2_1/c,id:mp-764132} |
| RD_392076806058_000 | computation | Reference Data From Materials Project: {formula:Ga2AsRh5,spaceGroup:Pmcb,id:mp-18561} |
| RD_392083904377_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:I-42m,id:mp-549687} |
| RD_392094820694_000 | computation | Reference Data From Materials Project: {formula:Co8As3O16,spaceGroup:C2/m,id:mp-699375} |
| RD_392099215307_000 | computation | Reference Data From Materials Project: {formula:Y4OsBr4,spaceGroup:C2/c,id:mp-28744} |
| RD_392105898035_000 | computation | Reference Data From Materials Project: {formula:Tb10B7C10,spaceGroup:C2/c,id:mp-570655} |
| RD_392137521017_000 | computation | Reference Data From Materials Project: {formula:Ba2SrI6,spaceGroup:P321,id:mp-752671} |
| RD_392175491438_000 | computation | Reference Data From Materials Project: {formula:SmAgO2,spaceGroup:P6_3/mmc,id:mp-754110} |
| RD_392182401731_000 | computation | Reference Data From Materials Project: {formula:NaCaFe2(SiO3)4,spaceGroup:C2,id:mp-694890} |
| RD_392189914149_000 | computation | Reference Data From Materials Project: {formula:Sn5(BIr3)2,spaceGroup:P-62m,id:mp-28998} |
| RD_392194342517_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)4,spaceGroup:P2_1/c,id:mp-762891} |
| RD_392201745282_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-850069} |
| RD_392206695421_000 | computation | Reference Data From Materials Project: {formula:PmCl3,spaceGroup:P6_3/mmc,id:mp-863658} |
| RD_392209097243_000 | computation | Reference Data From Materials Project: {formula:AcOF,spaceGroup:F-43m,id:mp-36526} |
| RD_392217330791_000 | computation | Reference Data From Materials Project: {formula:GaAs,spaceGroup:F-43m,id:mp-2534} |
| RD_392237759892_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Ni2Sn3O16,spaceGroup:Cm,id:mp-775694} |
| RD_392254528802_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(Si2O5)3,spaceGroup:Cmce,id:mp-766714} |
| RD_392261472852_000 | computation | Pb in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_392268198685_000 | computation | Reference Data From Materials Project: {formula:TiMn3O8,spaceGroup:R-3m,id:mp-771787} |
| RD_392270622965_000 | computation | Reference Data From Materials Project: {formula:Na2Si2O5,spaceGroup:P2_1/c,id:mp-556307} |
| RD_392304119028_000 | computation | Reference Data From Materials Project: {formula:Tm2CoRu,spaceGroup:Fm-3m,id:mp-865304} |
| RD_392333676292_000 | computation | Reference Data From Materials Project: {formula:Nb3Au2,spaceGroup:I4/mmm,id:mp-2123} |
| RD_392339318293_000 | computation | Reference Data From Materials Project: {formula:Li2VFe(P2O7)2,spaceGroup:P1,id:mp-764318} |
| RD_392363228299_000 | computation | Reference Data From Materials Project: {formula:FeBO3,spaceGroup:R-3c,id:mp-19097} |
| RD_392369443908_000 | computation | Reference Data From Materials Project: {formula:Li4MnV3(P2O7)4,spaceGroup:P2_1,id:mp-766112} |
| RD_392372493361_000 | computation | Reference Data From Materials Project: {formula:HgAsO3,spaceGroup:P-31m,id:mp-30284} |
| RD_392373721753_000 | computation | Reference Data From Materials Project: {formula:LiFe2C2O7,spaceGroup:P2_1/c,id:mp-763615} |
| RD_392373988600_000 | computation | Reference Data From Materials Project: {formula:Ti3Co2Ni(PO4)6,spaceGroup:R3,id:mp-850089} |
| RD_392382486566_000 | computation | Reference Data From Materials Project: {formula:BaCaAlF7,spaceGroup:P2/c,id:mp-18065} |
| RD_392382910428_000 | computation | Reference Data From Materials Project: {formula:LiCoP2O7,spaceGroup:Cc,id:mp-540133} |
| RD_392405614494_000 | computation | Reference Data From Materials Project: {formula:LiCr2(PO4)3,spaceGroup:C2/c,id:mp-31646} |
| RD_392416759459_000 | computation | LaO in AFLOW crystal prototype A2B3_hP5_164_d_ad (La2O3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_392426298350_000 | computation | Reference Data From Materials Project: {formula:NbInPt,spaceGroup:F-43m,id:mp-961708} |
| RD_392452568692_000 | computation | Reference Data From Materials Project: {formula:Dy(NiGe)2,spaceGroup:I4/mmm,id:mp-21415} |
| RD_392466934386_000 | computation | Reference Data From Materials Project: {formula:Ca3N2,spaceGroup:P-3m1,id:mp-13146} |
| RD_392471484025_000 | computation | Reference Data From Materials Project: {formula:CuS,spaceGroup:P6_3/mmc,id:mp-504} |
| RD_392487374974_000 | computation | Reference Data From Materials Project: {formula:TmAl2,spaceGroup:Fd-3m,id:mp-858} |
| RD_392496648592_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P6_3mc,id:mp-569994} |
| RD_392502906480_000 | computation | Reference Data From Materials Project: {formula:Mg2NbFe,spaceGroup:Fm-3m,id:mp-631386} |
| RD_392510724053_000 | computation | Reference Data From Materials Project: {formula:PuCoH24C4N6O13,spaceGroup:P-1,id:mp-744896} |
| RD_392517246347_000 | computation | Reference Data From Materials Project: {formula:Mn8O13F3,spaceGroup:P1,id:mp-850162} |
| RD_392533546722_000 | computation | Reference Data From Materials Project: {formula:NaMnAs,spaceGroup:P4/nmm,id:mp-20612} |
| RD_392538062908_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2OF6,spaceGroup:C2/c,id:mp-767006} |
| RD_392539040683_000 | computation | Reference Data From Materials Project: {formula:GaNiRh2,spaceGroup:Fm-3m,id:mp-866037} |
| RD_392564589335_000 | computation | Reference Data From Materials Project: {formula:Pr2UTe4,spaceGroup:I-42d,id:mp-36305} |
| RD_392565983836_000 | computation | Reference Data From Materials Project: {formula:InAs,spaceGroup:Fm-3m,id:mp-21391} |
| RD_392580243029_000 | computation | Reference Data From Materials Project: {formula:ScPt,spaceGroup:Pm-3m,id:mp-892} |
| RD_392593269612_000 | computation | Reference Data From Materials Project: {formula:Yb3Sn13Rh4,spaceGroup:Pm-3n,id:mp-3046} |
| RD_392593837280_000 | computation | Reference Data From Materials Project: {formula:YBO3,spaceGroup:C2cm,id:mp-760457} |
| RD_392645435459_000 | computation | Reference Data From Materials Project: {formula:CeZnAu,spaceGroup:Pmnb,id:mp-13549} |
| RD_392649316581_000 | computation | Reference Data From Materials Project: {formula:LiLaTi2O6,spaceGroup:P2/c,id:mp-767402} |
| RD_392653938928_000 | computation | Reference Data From Materials Project: {formula:Na3As7,spaceGroup:P2_1/c,id:mp-30233} |
| RD_392673105523_000 | computation | Reference Data From Materials Project: {formula:S3(NO7)2,spaceGroup:Cc,id:mp-540798} |
| RD_392683920672_000 | computation | Reference Data From Materials Project: {formula:LiCr(Si2O5)2,spaceGroup:P1,id:mp-849249} |
| RD_392742727254_000 | computation | Reference Data From Materials Project: {formula:AcCd3,spaceGroup:P6_3/mmc,id:mp-867890} |
| RD_392758282342_000 | computation | Reference Data From Materials Project: {formula:KDy(PO3)4,spaceGroup:C2/c,id:mp-6479} |
| RD_392761334862_000 | computation | Reference Data From Materials Project: {formula:Tb4InIr,spaceGroup:F-43m,id:mp-604378} |
| RD_392773745941_000 | computation | Reference Data From Materials Project: {formula:La2CdSe4,spaceGroup:I-42d,id:mp-36733} |
| RD_392778266172_000 | computation | Reference Data From Materials Project: {formula:Cs2AgBr3,spaceGroup:Pmnb,id:mp-640052} |
| RD_392791827888_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3CoO8,spaceGroup:C2/m,id:mp-764207} |
| RD_392865222160_000 | computation | Reference Data From Materials Project: {formula:Fe2(SO4)3,spaceGroup:R-3,id:mp-559859} |
| RD_392905933761_000 | computation | Reference Data From Materials Project: {formula:LiYSi,spaceGroup:P-62m,id:mp-14208} |
| RD_392950613564_000 | computation | Reference Data From Materials Project: {formula:MnClO3,spaceGroup:Ccm2_1,id:mp-560357} |
| RD_392951470437_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:Ccmm,id:mp-763347} |
| RD_392964477825_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3(FeO5)2,spaceGroup:P1,id:mp-767670} |
| RD_392985925805_000 | computation | Reference Data From Materials Project: {formula:Mn(BW)2,spaceGroup:P4/mbm,id:mp-19789} |
| RD_392988858430_000 | computation | Reference Data From Materials Project: {formula:CsBrO4,spaceGroup:I4_1/amd,id:mp-29577} |
| RD_393018263507_000 | computation | Reference Data From Materials Project: {formula:Np3Se3O13,spaceGroup:Pbca,id:mp-680712} |
| RD_393028799595_000 | computation | Reference Data From Materials Project: {formula:Mn2O3,spaceGroup:Ia3,id:mp-542877} |
| RD_393032321221_000 | computation | Reference Data From Materials Project: {formula:Rb6LiNd11Se12(Cl4O9)4,spaceGroup:I4/mcm,id:mp-607785} |
| RD_393047971691_000 | computation | Reference Data From Materials Project: {formula:KCrO2,spaceGroup:R-3m,id:mp-561800} |
| RD_393067255421_000 | computation | Reference Data From Materials Project: {formula:Li8PtO6,spaceGroup:R-3,id:mp-8610} |
| RD_393079877875_000 | computation | Reference Data From Materials Project: {formula:Li8Nb2S9,spaceGroup:P-1,id:mp-769036} |
| RD_393108412606_000 | computation | Reference Data From Materials Project: {formula:Zr9V4S,spaceGroup:P6_3/mmc,id:mp-9483} |
| RD_393108427049_000 | computation | Reference Data From Materials Project: {formula:Rb2V(PO4)2,spaceGroup:P2_12_12_1,id:mp-19481} |
| RD_393116030020_000 | computation | Reference Data From Materials Project: {formula:LaInPd2,spaceGroup:P6_3/mmc,id:mp-20743} |
| RD_393126843023_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P1,id:mp-850265} |
| RD_393129040663_000 | computation | Reference Data From Materials Project: {formula:HgI2,spaceGroup:I4_1/acd,id:mp-583213} |
| RD_393136814230_000 | computation | Reference Data From Materials Project: {formula:CaPrHg2,spaceGroup:Fm-3m,id:mp-867217} |
| RD_393139958327_000 | computation | Reference Data From Materials Project: {formula:Mg3ZnC,spaceGroup:Pm-3m,id:mp-10185} |
| RD_393142199058_000 | computation | Sr 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_393148664099_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2O7,spaceGroup:P-1,id:mp-770862} |
| RD_393162386706_000 | computation | Reference Data From Materials Project: {formula:Cd3(AsO4)2,spaceGroup:P2_1/c,id:mp-13602} |
| RD_393186008290_000 | computation | Reference Data From Materials Project: {formula:Pm2CuSn,spaceGroup:Fm-3m,id:mp-863676} |
| RD_393186864410_000 | computation | Reference Data From Materials Project: {formula:Mg8B5IN10,spaceGroup:Imma,id:mp-570132} |
| RD_393219056198_000 | computation | Reference Data From Materials Project: {formula:Na2Ca(AsO3)4,spaceGroup:P4/nbm,id:mp-560545} |
| RD_393238952138_000 | computation | Reference Data From Materials Project: {formula:K4MoS3O14,spaceGroup:Pnam,id:mp-565884} |
| RD_393242074924_000 | computation | Reference Data From Materials Project: {formula:Ni3OF5,spaceGroup:C2/m,id:mp-780048} |
| RD_393247431557_000 | computation | Reference Data From Materials Project: {formula:Sr2TmRuO6,spaceGroup:P2_1/c,id:mp-542767} |
| RD_393279457830_000 | computation | Reference Data From Materials Project: {formula:Li2AgPb,spaceGroup:F-43m,id:mp-30349} |
| RD_393292508292_000 | computation | Reference Data From Materials Project: {formula:Ba2SmSbO6,spaceGroup:Fm-3m,id:mp-6037} |
| RD_393301329474_000 | computation | Ca in AFLOW crystal prototype A_hP1_191_a (Simple Hexagonal Lattice). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_393302610459_000 | computation | Reference Data From Materials Project: {formula:Li3V3(PO4)4,spaceGroup:C2/c,id:mp-32463} |
| RD_393306837427_000 | computation | Reference Data From Materials Project: {formula:Sr2V2O7,spaceGroup:P4_1,id:mp-19660} |
| RD_393390551423_000 | computation | Reference Data From Materials Project: {formula:KPH3NO3,spaceGroup:P2_1/c,id:mp-706676} |
| RD_393391547060_000 | computation | Reference Data From Materials Project: {formula:YCo2,spaceGroup:Fd-3m,id:mp-1294} |
| RD_393414051676_000 | computation | Reference Data From Materials Project: {formula:ThH10N4O17,spaceGroup:F2dd,id:mp-762082} |
| RD_393456997886_000 | computation | Reference Data From Materials Project: {formula:H12C4N2O9,spaceGroup:Pnma,id:mp-720869} |
| RD_393461489749_000 | computation | Reference Data From Materials Project: {formula:V3(H3O5)2,spaceGroup:Pc,id:mp-627344} |
| RD_393469981108_000 | computation | Reference Data From Materials Project: {formula:HoH3,spaceGroup:P-3c1,id:mp-632656} |
| RD_393480120802_000 | computation | Reference Data From Materials Project: {formula:Al7(CN)3,spaceGroup:P6_3mc,id:mp-569102} |
| RD_393483883819_000 | computation | Reference Data From Materials Project: {formula:Li2VF4,spaceGroup:R-3,id:mp-765363} |
| RD_393489144771_000 | computation | Reference Data From Materials Project: {formula:Mg2AgIr,spaceGroup:Fm-3m,id:mp-864976} |
| RD_393503065416_000 | computation | Reference Data From Materials Project: {formula:Ba3InRu2O9,spaceGroup:P6_3/mmc,id:mp-22352} |
| RD_393504198658_000 | computation | Reference Data From Materials Project: {formula:Yb3KF10,spaceGroup:Fm-3m,id:mp-640562} |
| RD_393510296239_000 | computation | Reference Data From Materials Project: {formula:Li12Al3Si4,spaceGroup:I-43d,id:mp-14378} |
| RD_393513462270_000 | computation | CoNi 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_393515423408_000 | computation | BN in AFLOW crystal prototype AB_hP4_194_c_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_393526572132_000 | computation | Reference Data From Materials Project: {formula:TiH8C4NO10,spaceGroup:P6_222,id:mp-557853} |
| RD_393551076152_000 | computation | Reference Data From Materials Project: {formula:Nb6InCl15,spaceGroup:Pcmm,id:mp-651907} |
| RD_393558283456_000 | computation | BN in AFLOW crystal prototype AB_hP4_194_c_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_393565412042_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2(CO3)3,spaceGroup:Cm2m,id:mp-763704} |
| RD_393577090056_000 | computation | Reference Data From Materials Project: {formula:Li2Sn(BO3)2,spaceGroup:P-1,id:mp-755757} |
| RD_393580047187_000 | computation | Reference Data From Materials Project: {formula:Pr(AsPd)2,spaceGroup:I4/mmm,id:mp-570183} |
| RD_393583940346_000 | computation | Reference Data From Materials Project: {formula:Ba4Si20Au3,spaceGroup:Pm-3n,id:mp-17815} |
| RD_393584955753_000 | computation | Reference Data From Materials Project: {formula:K2TiSi3(HO5)2,spaceGroup:P2_12_12_1,id:mp-758597} |
| RD_393588101833_000 | computation | Reference Data From Materials Project: {formula:U(PbO2)3,spaceGroup:Pmcn,id:mp-650598} |
| RD_393637312594_000 | computation | Reference Data From Materials Project: {formula:Li6Fe3Ni(PO4)6,spaceGroup:P1,id:mp-771187} |
| RD_393677445676_000 | computation | Reference Data From Materials Project: {formula:K3Mn2Cl7,spaceGroup:I4/mmm,id:mp-28076} |
| RD_393689285990_000 | computation | Reference Data From Materials Project: {formula:La2AlNi9,spaceGroup:Cmmm,id:mp-568040} |
| RD_393691009559_000 | computation | Reference Data From Materials Project: {formula:VF5,spaceGroup:Cc,id:mp-766786} |
| RD_393693742959_000 | computation | Reference Data From Materials Project: {formula:TlBrO3,spaceGroup:R3m,id:mp-29798} |
| RD_393701210107_000 | computation | Reference Data From Materials Project: {formula:VPbO3,spaceGroup:P4mm,id:mp-25119} |
| RD_393702350895_000 | computation | Reference Data From Materials Project: {formula:NdCrO3,spaceGroup:Pbnm,id:mp-19269} |
| RD_393711211990_000 | computation | Reference Data From Materials Project: {formula:GdAl3(PbO4)2,spaceGroup:Pn-3m,id:mp-21706} |
| RD_393713125676_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_432345143720_000 and ClusterEnergyAndForces_5atom_Si__TE_432345143720_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_393728355611_000 | computation | Reference Data From Materials Project: {formula:Li9Ti5(SiO8)2,spaceGroup:P-1,id:mp-766170} |
| RD_393741075321_000 | computation | Reference Data From Materials Project: {formula:Na8Gd2O7,spaceGroup:P2_1/c,id:mp-780360} |
| RD_393748726898_000 | computation | Reference Data From Materials Project: {formula:NaLiSe,spaceGroup:Pmnb,id:mp-28603} |
| RD_393755320425_000 | computation | Reference Data From Materials Project: {formula:VAu2,spaceGroup:Ccmm,id:mp-30423} |
| RD_393755790268_000 | computation | Reference Data From Materials Project: {formula:EuB6,spaceGroup:Pm-3m,id:mp-20874} |
| RD_393771487725_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-775799} |
| RD_393796400006_000 | computation | Reference Data From Materials Project: {formula:Li3Sc(BO3)2,spaceGroup:P2_1/c,id:mp-557012} |
| RD_393796609461_000 | computation | Reference Data From Materials Project: {formula:K2NaMoF6,spaceGroup:Fm-3m,id:mp-556487} |
| RD_393801398304_000 | computation | Reference Data From Materials Project: {formula:Na8Ti5O14,spaceGroup:P-1,id:mp-28017} |
| RD_393811369144_000 | computation | Reference Data From Materials Project: {formula:Ti4Cu2O,spaceGroup:Fd-3m,id:mp-22432} |
| RD_393822959159_000 | computation | Reference Data From Materials Project: {formula:PNCl2,spaceGroup:P4_2/n,id:mp-571213} |
| RD_393837941700_000 | computation | Reference Data From Materials Project: {formula:Nd4Br9,spaceGroup:Pc,id:mp-570534} |
| RD_393856172017_000 | computation | Reference Data From Materials Project: {formula:MgGeO3,spaceGroup:Pcab,id:mp-4575} |
| RD_393860277059_000 | computation | Reference Data From Materials Project: {formula:MgTi2O4,spaceGroup:Fd-3m,id:mp-27872} |
| RD_393863210191_000 | computation | Reference Data From Materials Project: {formula:Na5Lu(WO4)4,spaceGroup:I4_1/a,id:mp-560822} |
| RD_393871778535_000 | computation | Reference Data From Materials Project: {formula:Pr4Bi3,spaceGroup:I-43d,id:mp-23314} |
| RD_393872170561_000 | computation | Reference Data From Materials Project: {formula:Sm2In,spaceGroup:P6_3/mmc,id:mp-19816} |
| RD_393895048631_000 | computation | Reference Data From Materials Project: {formula:Li32Mn3Cr13O48,spaceGroup:P1,id:mp-778893} |
| RD_393903692301_000 | computation | Reference Data From Materials Project: {formula:LiCrP3H8O13,spaceGroup:P-1,id:mp-850154} |
| RD_393913741734_000 | computation | Reference Data From Materials Project: {formula:Mg(AlS2)2,spaceGroup:R-3m,id:mp-16755} |
| RD_393915413719_000 | computation | Reference Data From Materials Project: {formula:Yb2Te5O13,spaceGroup:P-1,id:mp-683904} |
| RD_393918865908_000 | computation | Reference Data From Materials Project: {formula:HgCN2,spaceGroup:P2_1/c,id:mp-570848} |
| RD_393923634004_000 | computation | Reference Data From Materials Project: {formula:Ba2SrWO6,spaceGroup:C2/m,id:mp-18764} |
| RD_393941606875_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(SiO4)2,spaceGroup:Pc,id:mp-779222} |
| RD_393951228722_000 | computation | Reference Data From Materials Project: {formula:Rb4Nb2S10O,spaceGroup:Pbc2_1,id:mp-556467} |
| RD_393965167811_000 | computation | S in AFLOW crystal prototype A_mC64_15_8f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_393967226197_000 | computation | Reference Data From Materials Project: {formula:KGa(Te3O7)2,spaceGroup:Pa3,id:mp-559730} |
| RD_393994053855_000 | computation | Reference Data From Materials Project: {formula:LiSbO3,spaceGroup:C2/m,id:mp-770932} |
| RD_393999450709_000 | computation | CrO in AFLOW crystal prototype AB2_tP6_136_a_f (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_394000704109_000 | computation | Reference Data From Materials Project: {formula:Ce5Gd2O13,spaceGroup:R3m,id:mp-753088} |
| RD_394025831070_000 | computation | FeN in AFLOW crystal prototype A8B_tI18_139_deh_a (metal-nitride; Fe16N2, ICSD #41953). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_394030905714_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6WO16,spaceGroup:Cc2e,id:mp-579270} |
| RD_394051376076_000 | computation | Reference Data From Materials Project: {formula:H4CSN2,spaceGroup:P2_1ma,id:mp-634059} |
| RD_394052246585_000 | computation | Reference Data From Materials Project: {formula:HfB,spaceGroup:Fm-3m,id:mp-345} |
| RD_394057628933_000 | computation | Reference Data From Materials Project: {formula:TaCo2,spaceGroup:Fd-3m,id:mp-1799} |
| RD_394058221589_000 | computation | Reference Data From Materials Project: {formula:Ce3S4,spaceGroup:I-43d,id:mp-1382} |
| RD_394076888265_000 | computation | Te in AFLOW crystal prototype A_oP4_55_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_394113282627_000 | computation | Reference Data From Materials Project: {formula:LiFeBO3,spaceGroup:P-6,id:mp-777255} |
| RD_394116675465_000 | computation | Reference Data From Materials Project: {formula:Al2CuO4,spaceGroup:Fd-3m,id:mp-27719} |
| RD_394130833086_000 | computation | Reference Data From Materials Project: {formula:Mn(PO3)3,spaceGroup:P-1,id:mp-540439} |
| RD_394132701741_000 | computation | Reference Data From Materials Project: {formula:ThTe,spaceGroup:Pm-3m,id:mp-1921} |
| RD_394159152237_000 | computation | Nb in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_394167623018_000 | computation | Reference Data From Materials Project: {formula:TbSmO3,spaceGroup:Pnma,id:mp-756118} |
| RD_394180357461_000 | computation | Reference Data From Materials Project: {formula:HfBe5,spaceGroup:P6/mmm,id:mp-2025} |
| RD_394182028298_000 | computation | Reference Data From Materials Project: {formula:Rb3BAs2,spaceGroup:C2/c,id:mp-9718} |
| RD_394189766591_000 | computation | Reference Data From Materials Project: {formula:Ca3PI3,spaceGroup:I4_132,id:mp-27272} |
| RD_394218328981_000 | computation | Reference Data From Materials Project: {formula:PNCl2,spaceGroup:Pcmn,id:mp-23375} |
| RD_394220901711_000 | computation | Reference Data From Materials Project: {formula:NdNi5,spaceGroup:P6/mmm,id:mp-1824} |
| RD_394251108008_000 | computation | Reference Data From Materials Project: {formula:Re3Pb3O10,spaceGroup:I4_1/amd,id:mp-677311} |
| RD_394251803511_000 | computation | Reference Data From Materials Project: {formula:LiVO2F,spaceGroup:Pnma,id:mp-764841} |
| RD_394257597970_000 | computation | Reference Data From Materials Project: {formula:SiAs,spaceGroup:C2/m,id:mp-1863} |
| RD_394258311128_000 | computation | Reference Data From Materials Project: {formula:Ni9O10,spaceGroup:P-1,id:mp-656884} |
| RD_394270771391_000 | computation | Reference Data From Materials Project: {formula:Dy2Ge2O7,spaceGroup:P2_1/m,id:mp-780293} |
| RD_394282940278_000 | computation | Reference Data From Materials Project: {formula:LiCrP4O13,spaceGroup:P1,id:mp-705085} |
| RD_394329284399_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-780230} |
| RD_394329497897_000 | computation | Reference Data From Materials Project: {formula:K2PdF6,spaceGroup:P-3m1,id:mp-7979} |
| RD_394331228226_000 | computation | Reference Data From Materials Project: {formula:Cr21(MoC3)2,spaceGroup:Fm-3m,id:mp-641573} |
| RD_394334415741_000 | computation | Reference Data From Materials Project: {formula:Ga2HgS4,spaceGroup:I-4,id:mp-4809} |
| RD_394340572420_000 | computation | Reference Data From Materials Project: {formula:ZrPt3,spaceGroup:Pm-3m,id:mp-30858} |
| RD_394348615949_000 | computation | Reference Data From Materials Project: {formula:KPb,spaceGroup:I4_1/acd,id:mp-21526} |
| RD_394353711608_000 | computation | Reference Data From Materials Project: {formula:DyHg,spaceGroup:Pm-3m,id:mp-2443} |
| RD_394366075669_000 | computation | Reference Data From Materials Project: {formula:ScVFe,spaceGroup:F-43m,id:mp-631302} |
| RD_394371073876_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 64-atom simple hexagonal unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_076266100665_000 and TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_076266100665_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 6 x 6 x 6 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 108 irredundant k-points). |
| RD_394381844866_000 | computation | Reference Data From Materials Project: {formula:RbCuO2,spaceGroup:Ccmm,id:mp-7467} |
| RD_394384159171_000 | computation | Reference Data From Materials Project: {formula:Ba3LiN,spaceGroup:P6_3/mmc,id:mp-13288} |
| RD_394425637480_000 | computation | Reference Data From Materials Project: {formula:ZrMnSi2,spaceGroup:Immm,id:mp-18059} |
| RD_394438335018_000 | computation | Reference Data From Materials Project: {formula:Ce5Sn4,spaceGroup:Pnam,id:mp-21693} |
| RD_394439018147_000 | computation | Reference Data From Materials Project: {formula:Ti11H7O24,spaceGroup:Pm,id:mp-757493} |
| RD_394448942667_000 | computation | Reference Data From Materials Project: {formula:Y3PbC,spaceGroup:Pm-3m,id:mp-21017} |
| RD_394451996375_000 | computation | Reference Data From Materials Project: {formula:PuPb3,spaceGroup:Pm-3m,id:mp-21172} |
| RD_394460514673_000 | computation | Reference Data From Materials Project: {formula:ZnH8(NO5)2,spaceGroup:P2_1/c,id:mp-23929} |
| RD_394493829849_000 | computation | Reference Data From Materials Project: {formula:Lu3Al2,spaceGroup:P4_2/mnm,id:mp-16508} |
| RD_394506189397_000 | computation | Reference Data From Materials Project: {formula:K3HoSi2O7,spaceGroup:P6_3/mcm,id:mp-16596} |
| RD_394538530602_000 | computation | Reference Data From Materials Project: {formula:GdCo2,spaceGroup:Fd-3m,id:mp-542633} |
| RD_394544214956_000 | computation | Reference Data From Materials Project: {formula:Sr2AlCO3F5,spaceGroup:P2_1/c,id:mp-555467} |
| RD_394544788559_000 | computation | Reference Data From Materials Project: {formula:K2Hg7,spaceGroup:P-3m1,id:mp-31473} |
| RD_394547973821_000 | computation | Reference Data From Materials Project: {formula:K2NaCrF6,spaceGroup:Fm-3m,id:mp-554252} |
| RD_394599657880_000 | computation | Reference Data From Materials Project: {formula:CuHgSCl,spaceGroup:Pmcm,id:mp-672253} |
| RD_394624392313_000 | computation | Au 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_394632574972_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:P2_1/c,id:mp-777781} |
| RD_394641592083_000 | computation | Reference Data From Materials Project: {formula:Ni3Mo2SeO11,spaceGroup:P-1,id:mp-645935} |
| RD_394642504355_000 | computation | Reference Data From Materials Project: {formula:LiNbTe2WO12,spaceGroup:P1,id:mp-770746} |
| RD_394657067325_000 | computation | Mn in AFLOW crystal prototype A_cI58_217_ac2g (alpha-Mn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_394667563298_000 | computation | Reference Data From Materials Project: {formula:Cu2H3ClO3,spaceGroup:Pnma,id:mp-510547} |
| RD_394668632007_000 | computation | Reference Data From Materials Project: {formula:Pr3Si2S8Br,spaceGroup:C2/c,id:mp-560468} |
| RD_394672906630_000 | computation | Reference Data From Materials Project: {formula:Ho2RuRh,spaceGroup:Fm-3m,id:mp-861965} |
| RD_394673727346_000 | computation | Reference Data From Materials Project: {formula:Yb(GePd)2,spaceGroup:I4/mmm,id:mp-3296} |
| RD_394695863793_000 | computation | Reference Data From Materials Project: {formula:CO2,spaceGroup:P4_2/mnm,id:mp-11725} |
| RD_394696144868_000 | computation | Reference Data From Materials Project: {formula:RbZnH2Se2ClO6,spaceGroup:P2/c,id:mp-867129} |
| RD_394699812416_000 | computation | Reference Data From Materials Project: {formula:Na5SiAs3,spaceGroup:P2_1/c,id:mp-18139} |
| RD_394709981803_000 | computation | Reference Data From Materials Project: {formula:Li3Pr2(BO3)3,spaceGroup:P2_1/c,id:mp-13772} |
| RD_394740966837_000 | computation | Reference Data From Materials Project: {formula:NdBi,spaceGroup:Fm-3m,id:mp-23300} |
| RD_394742903367_000 | computation | Reference Data From Materials Project: {formula:Rb3SbS4,spaceGroup:Pnam,id:mp-17154} |
| RD_394751324036_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_351771841920_000 and ClusterEnergyAndForces_6atom_Si__TE_351771841920_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_394753935785_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_394756779000_000 | computation | Reference Data From Materials Project: {formula:ZrI3,spaceGroup:P6_3/mcm,id:mp-23282} |
| RD_394769301905_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2(PO4)3,spaceGroup:C2/c,id:mp-31727} |
| RD_394773195485_000 | computation | Reference Data From Materials Project: {formula:Cs2CoF6,spaceGroup:Fm-3m,id:mp-610706} |
| RD_394782858174_000 | computation | Reference Data From Materials Project: {formula:LiCaPb,spaceGroup:P-6m2,id:mp-20998} |
| RD_394805749638_000 | computation | Reference Data From Materials Project: {formula:V8Sn16H85(C8O9)4,spaceGroup:P1,id:mp-705959} |
| RD_394806707252_000 | computation | BN in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_394817620798_000 | computation | Reference Data From Materials Project: {formula:YbNi2B2C,spaceGroup:I4/mmm,id:mp-6286} |
| RD_394837208716_000 | computation | Reference Data From Materials Project: {formula:Mn3B4,spaceGroup:Immm,id:mp-10118} |
| RD_394871347733_000 | computation | Reference Data From Materials Project: {formula:LiV4O5F7,spaceGroup:P1,id:mp-776893} |
| RD_394872142291_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_394882176918_000 | computation | Reference Data From Materials Project: {formula:Sr5(B5Rh7)2,spaceGroup:Fmmm,id:mp-28706} |
| RD_394923307492_000 | computation | Reference Data From Materials Project: {formula:Ba4Sm7Si12BN27,spaceGroup:P-6,id:mp-693655} |
| RD_394933832472_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:I-42m,id:mp-551740} |
| RD_394967141482_000 | computation | Reference Data From Materials Project: {formula:ZrGeTe4,spaceGroup:Cmc2_1,id:mp-13542} |
| RD_394973090160_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cu2Sb3O16,spaceGroup:P1,id:mp-775072} |
| RD_394983660903_000 | computation | Reference Data From Materials Project: {formula:Gd2Ge2O7,spaceGroup:P1,id:mp-581229} |
| RD_394991686153_000 | computation | Reference Data From Materials Project: {formula:Li2CoGe3O8,spaceGroup:P2_13,id:mp-769597} |
| RD_395010989201_000 | computation | Reference Data From Materials Project: {formula:Cd2PdRh,spaceGroup:Fm-3m,id:mp-865926} |
| RD_395026731308_000 | computation | Reference Data From Materials Project: {formula:Na3BiO3,spaceGroup:I-43m,id:mp-27914} |
| RD_395033035167_000 | computation | Reference Data From Materials Project: {formula:Cd2Os(CN)6,spaceGroup:P-31m,id:mp-568932} |
| RD_395042925593_000 | computation | Reference Data From Materials Project: {formula:H6N2O,spaceGroup:P3_121,id:mp-625374} |
| RD_395060758963_000 | computation | Reference Data From Materials Project: {formula:K2In3AgSe6,spaceGroup:C2/c,id:mp-680403} |
| RD_395064866999_000 | computation | Reference Data From Materials Project: {formula:YCdHg2,spaceGroup:Fm-3m,id:mp-865525} |
| RD_395085278318_000 | computation | Reference Data From Materials Project: {formula:CsSbS6,spaceGroup:P2_1/c,id:mp-28701} |
| RD_395092858583_000 | computation | Reference Data From Materials Project: {formula:LiTi(PO3)4,spaceGroup:P2_1,id:mp-758140} |
| RD_395102943135_000 | computation | Reference Data From Materials Project: {formula:NbAlO4,spaceGroup:C2/m,id:mp-753472} |
| RD_395117418410_000 | computation | Reference Data From Materials Project: {formula:LaMgHg2,spaceGroup:Fm-3m,id:mp-867833} |
| RD_395129722762_000 | computation | Reference Data From Materials Project: {formula:CaCd,spaceGroup:Pm-3m,id:mp-1073} |
| RD_395138097509_000 | computation | Reference Data From Materials Project: {formula:Ni(HO)2,spaceGroup:R-3m,id:mp-626794} |
| RD_395141543020_000 | computation | Reference Data From Materials Project: {formula:Ho6CoBi2,spaceGroup:P-62m,id:mp-30922} |
| RD_395142576098_000 | computation | Reference Data From Materials Project: {formula:Li4TaN3,spaceGroup:Ibca,id:mp-30129} |
| RD_395158012899_000 | computation | Reference Data From Materials Project: {formula:VS2,spaceGroup:P1,id:mp-655446} |
| RD_395163826362_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_726439206267_000 and ClusterEnergyAndForces_4atom_Si__TE_726439206267_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_395206158913_000 | computation | Reference Data From Materials Project: {formula:GePd,spaceGroup:Pmnb,id:mp-1424} |
| RD_395212744652_000 | computation | Reference Data From Materials Project: {formula:MnNi3,spaceGroup:Pm-3m,id:mp-11501} |
| RD_395234151333_000 | computation | Reference Data From Materials Project: {formula:Pr3MnBi5,spaceGroup:P6_3/mcm,id:mp-569791} |
| RD_395243470686_000 | computation | Reference Data From Materials Project: {formula:LiMn3O6,spaceGroup:C2/m,id:mp-762411} |
| RD_395254597187_000 | computation | Reference Data From Materials Project: {formula:DyTaO4,spaceGroup:C2/c,id:mp-557914} |
| RD_395272088935_000 | computation | Reference Data From Materials Project: {formula:KZnP,spaceGroup:P6_3/mmc,id:mp-7437} |
| RD_395282994375_000 | computation | Reference Data From Materials Project: {formula:Dy4Mo4O11,spaceGroup:Pmcb,id:mp-19669} |
| RD_395313944116_000 | computation | Reference Data From Materials Project: {formula:Sn(PO3)4,spaceGroup:C2/c,id:mp-757495} |
| RD_395337270146_000 | computation | Reference Data From Materials Project: {formula:CaSbAu,spaceGroup:P6_3/mmc,id:mp-16245} |
| RD_395360388603_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_395416429156_000 | computation | Reference Data From Materials Project: {formula:NdTa7O19,spaceGroup:P-6c2,id:mp-14676} |
| RD_395416887524_000 | computation | Reference Data From Materials Project: {formula:Rb3YO3,spaceGroup:C2/m,id:mp-754146} |
| RD_395468176985_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-761508} |
| RD_395501469099_000 | computation | Reference Data From Materials Project: {formula:GdH6C6Cl3(O3F2)3,spaceGroup:P2_1/c,id:mp-605688} |
| RD_395505827098_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)4,spaceGroup:P2_1/c,id:mp-850144} |
| RD_395518089821_000 | computation | Reference Data From Materials Project: {formula:HfW2,spaceGroup:Fd-3m,id:mp-1400} |
| RD_395518817529_000 | computation | Reference Data From Materials Project: {formula:Ni6OF11,spaceGroup:P1,id:mp-853157} |
| RD_395539664515_000 | computation | Reference Data From Materials Project: {formula:Li3SbS3,spaceGroup:P2_1/c,id:mp-775804} |
| RD_395550865398_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_273655963257_000 and ClusterEnergyAndForces_6atom_Si__TE_273655963257_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_395556831337_000 | computation | Reference Data From Materials Project: {formula:NaCr(WO4)2,spaceGroup:P2/c,id:mp-18851} |
| RD_395569410810_000 | computation | Reference Data From Materials Project: {formula:ZrAlCu2,spaceGroup:Fm-3m,id:mp-3736} |
| RD_395574367447_000 | computation | Reference Data From Materials Project: {formula:Lu2ZnPt,spaceGroup:Fm-3m,id:mp-865414} |
| RD_395575001034_000 | computation | Reference Data From Materials Project: {formula:Cs4Ta2S11,spaceGroup:Pbc2_1,id:mp-14578} |
| RD_395584206333_000 | computation | Reference Data From Materials Project: {formula:YbHO2,spaceGroup:P2_1/m,id:mp-632348} |
| RD_395598130179_000 | computation | Reference Data From Materials Project: {formula:Cs2LiMnO4,spaceGroup:Cmc2_1,id:mp-18722} |
| RD_395610019884_000 | computation | Reference Data From Materials Project: {formula:EuBa2Cu3O7,spaceGroup:Pmmm,id:mp-622211} |
| RD_395632565824_000 | computation | Reference Data From Materials Project: {formula:BaO,spaceGroup:Cmcm,id:mp-776658} |
| RD_395640220847_000 | computation | Reference Data From Materials Project: {formula:CsNa5(WN3)2,spaceGroup:P2_1/c,id:mp-581834} |
| RD_395681187457_000 | computation | Reference Data From Materials Project: {formula:TiAl2,spaceGroup:Cmmm,id:mp-11809} |
| RD_395690254195_000 | computation | Reference Data From Materials Project: {formula:Cs2SiAs2,spaceGroup:Imcb,id:mp-573721} |
| RD_395691765795_000 | computation | Reference Data From Materials Project: {formula:Se,spaceGroup:Im-3m,id:mp-119} |
| RD_395697708283_000 | computation | Reference Data From Materials Project: {formula:Fe14Ni11O32,spaceGroup:P1,id:mp-705749} |
| RD_395750241881_000 | computation | Reference Data From Materials Project: {formula:DyMg3,spaceGroup:Fm-3m,id:mp-1546} |
| RD_395755169194_000 | computation | Reference Data From Materials Project: {formula:Li5CoO4,spaceGroup:Pbca,id:mp-781073} |
| RD_395758205000_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571091} |
| RD_395770241263_000 | computation | Reference Data From Materials Project: {formula:RbMgF3,spaceGroup:P6_3/mmc,id:mp-541813} |
| RD_395774356986_000 | computation | Reference Data From Materials Project: {formula:Ca3CoRhO6,spaceGroup:C2/c,id:mp-555261} |
| RD_395779687624_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_395793827341_000 | computation | Reference Data From Materials Project: {formula:NaSnPCO7,spaceGroup:P2_1,id:mp-768127} |
| RD_395837270843_000 | computation | Reference Data From Materials Project: {formula:SiRu,spaceGroup:P2_13,id:mp-189} |
| RD_395838756872_000 | computation | Reference Data From Materials Project: {formula:Hf6PbO18,spaceGroup:C2/m,id:mp-675600} |
| RD_395859958009_000 | computation | Reference Data From Materials Project: {formula:Ca(HO)2,spaceGroup:P3m1,id:mp-626643} |
| RD_395861164858_000 | computation | Reference Data From Materials Project: {formula:Li17Fe6(Si2O7)6,spaceGroup:P1,id:mp-763810} |
| RD_395866708166_000 | computation | Reference Data From Materials Project: {formula:Li4Ti5V3O16,spaceGroup:Cm,id:mp-774230} |
| RD_395898243022_000 | computation | Reference Data From Materials Project: {formula:Fe4O5F3,spaceGroup:P1,id:mp-764882} |
| RD_395902092073_000 | computation | Reference Data From Materials Project: {formula:KMgCl3,spaceGroup:Pbnm,id:mp-27865} |
| RD_395924144111_000 | computation | Reference Data From Materials Project: {formula:SrMg2,spaceGroup:P6_3/mmc,id:mp-2572} |
| RD_395927025483_000 | computation | Reference Data From Materials Project: {formula:Mn3F8,spaceGroup:Cc,id:mp-765332} |
| RD_395936665311_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Co2Ni3O16,spaceGroup:Cm,id:mp-868013} |
| RD_395957288877_000 | computation | Reference Data From Materials Project: {formula:Nd2Sb,spaceGroup:I4/mmm,id:mp-12049} |
| RD_395962715253_000 | computation | Reference Data From Materials Project: {formula:FeSO3,spaceGroup:R-3,id:mp-558577} |
| RD_395993546615_000 | computation | Reference Data From Materials Project: {formula:LuCuPbSe3,spaceGroup:Pmnb,id:mp-583052} |
| RD_396032350146_000 | computation | Reference Data From Materials Project: {formula:Ti5ZnBi2(Pb2O9)2,spaceGroup:Cm,id:mp-695325} |
| RD_396040703877_000 | computation | Reference Data From Materials Project: {formula:NdMgNi4,spaceGroup:F-43m,id:mp-11194} |
| RD_396041294836_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Pna2_1,id:mp-766664} |
| RD_396044067791_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:Pnma,id:mp-764783} |
| RD_396061599126_000 | computation | Reference Data From Materials Project: {formula:Na4Cu6O5,spaceGroup:P-62c,id:mp-762063} |
| RD_396061601233_000 | computation | Reference Data From Materials Project: {formula:Li2CrSiO4,spaceGroup:P3_121,id:mp-761333} |
| RD_396071311223_000 | computation | Reference Data From Materials Project: {formula:Zn(FeO2)2,spaceGroup:Fd-3m,id:mp-19313} |
| RD_396074367551_000 | computation | Reference Data From Materials Project: {formula:SrMnSn,spaceGroup:P4/nmm,id:mp-20759} |
| RD_396124276081_000 | computation | CeO in AFLOW crystal prototype A2B3_mC10_12_i_ai. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_396170121265_000 | computation | Reference Data From Materials Project: {formula:NaCoPO4,spaceGroup:P6_5,id:mp-683773} |
| RD_396191354137_000 | computation | Reference Data From Materials Project: {formula:Li2V2(SO4)3,spaceGroup:Pbca,id:mp-850938} |
| RD_396191841885_000 | computation | Reference Data From Materials Project: {formula:Na3ClO,spaceGroup:Pm-3m,id:mp-28602} |
| RD_396192022504_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P2_1/c,id:mp-768053} |
| RD_396211868766_000 | computation | Reference Data From Materials Project: {formula:Li5NiO3F,spaceGroup:C2/m,id:mp-765386} |
| RD_396243873645_000 | computation | Reference Data From Materials Project: {formula:LiCr2(SO4)3,spaceGroup:P2_1/c,id:mp-770490} |
| RD_396272685392_000 | computation | Reference Data From Materials Project: {formula:Cr(PO4)2,spaceGroup:P2_1/c,id:mp-697815} |
| RD_396276513345_000 | computation | FLi 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_396290611027_000 | computation | Reference Data From Materials Project: {formula:PmCdPd2,spaceGroup:Fm-3m,id:mp-862898} |
| RD_396298274605_000 | computation | Reference Data From Materials Project: {formula:LiMn3F10,spaceGroup:P-1,id:mp-767065} |
| RD_396305336223_000 | computation | Reference Data From Materials Project: {formula:RbBiF4,spaceGroup:Fd-3m,id:mp-615746} |
| RD_396330224252_000 | computation | Reference Data From Materials Project: {formula:Er2O3,spaceGroup:P-3m1,id:mp-13066} |
| RD_396349287005_000 | computation | Reference Data From Materials Project: {formula:Ho2CuRu,spaceGroup:Fm-3m,id:mp-867283} |
| RD_396360982060_000 | computation | Reference Data From Materials Project: {formula:Zn6Ni7Ge2,spaceGroup:Fd-3m,id:mp-30030} |
| RD_396401752407_000 | computation | Reference Data From Materials Project: {formula:Li2V2F7,spaceGroup:P-1,id:mp-766139} |