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.
Choose from the tab above to sort the models in different ways.
| Reference Data | Data Method | Description |
|---|---|---|
| RD_508770333627_000 | computation | Reference Data From Materials Project: {formula:Sn3Pt2,spaceGroup:P6_3/mmc,id:mp-30846} |
| RD_508772806870_000 | computation | Reference Data From Materials Project: {formula:LiZnP,spaceGroup:F-43m,id:mp-961698} |
| RD_508794135734_000 | computation | MoSe in AFLOW crystal prototype AB2_hP6_194_b_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_508801420343_000 | computation | Reference Data From Materials Project: {formula:LiTi11O20,spaceGroup:P-1,id:mp-772108} |
| RD_508833831590_000 | computation | Reference Data From Materials Project: {formula:AgI,spaceGroup:P6_3mc,id:mp-580941} |
| RD_508834001416_000 | computation | Reference Data From Materials Project: {formula:K3Nb2S11,spaceGroup:C2/c,id:mp-680410} |
| RD_508837781609_000 | computation | Reference Data From Materials Project: {formula:ScVO4,spaceGroup:I4_1/amd,id:mp-19247} |
| RD_508843936726_000 | computation | Reference Data From Materials Project: {formula:NaLi2La3Ti6O18,spaceGroup:C2,id:mp-694955} |
| RD_508845146960_000 | computation | Reference Data From Materials Project: {formula:KH28S4N7O16,spaceGroup:P1,id:mp-720529} |
| RD_508848390611_000 | computation | Reference Data From Materials Project: {formula:Eu2B4Rh5,spaceGroup:Fmmm,id:mp-570529} |
| RD_508853116629_000 | computation | Reference Data From Materials Project: {formula:Sr2NiOsO6,spaceGroup:I4/m,id:mp-19119} |
| RD_508858970939_000 | computation | Reference Data From Materials Project: {formula:ZnSiO3,spaceGroup:C2/c,id:mp-641918} |
| RD_508871632104_000 | computation | Reference Data From Materials Project: {formula:Li4MnF6,spaceGroup:P-3m1,id:mp-850929} |
| RD_508896807519_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_508910978028_000 | computation | Reference Data From Materials Project: {formula:MgSiO3,spaceGroup:P2_1/c,id:mp-554137} |
| RD_508913918204_000 | computation | Reference Data From Materials Project: {formula:Al2CoO4,spaceGroup:R3m,id:mp-705581} |
| RD_508935964824_000 | computation | Reference Data From Materials Project: {formula:TlPd3,spaceGroup:Pm-3m,id:mp-569785} |
| RD_508950137000_000 | computation | Reference Data From Materials Project: {formula:Na3Sc2(PO4)3,spaceGroup:R-3c,id:mp-555608} |
| RD_508957715634_000 | computation | Reference Data From Materials Project: {formula:PaInAu2,spaceGroup:Fm-3m,id:mp-862819} |
| RD_508977587260_000 | computation | Reference Data From Materials Project: {formula:K2CaAs2O7,spaceGroup:P2_1/c,id:mp-557367} |
| RD_508981962695_000 | computation | Reference Data From Materials Project: {formula:Na3FePCO7,spaceGroup:P2_1,id:mp-771600} |
| RD_508988454230_000 | computation | Reference Data From Materials Project: {formula:CaPbI4,spaceGroup:P2_1/c,id:mp-755977} |
| RD_509001518327_000 | computation | Reference Data From Materials Project: {formula:LiZn4Fe13O24,spaceGroup:Cm,id:mp-769606} |
| RD_509001612186_000 | computation | Reference Data From Materials Project: {formula:NiAs2S6N4(OF2)8,spaceGroup:P2_1/c,id:mp-581265} |
| RD_509009421022_000 | computation | Reference Data From Materials Project: {formula:LiFe2(PO4)2,spaceGroup:Cm,id:mp-767222} |
| RD_509013282792_000 | computation | Ba 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_509015542429_000 | computation | Reference Data From Materials Project: {formula:EuBaO2,spaceGroup:R-3m,id:mp-754392} |
| RD_509030803692_000 | computation | Reference Data From Materials Project: {formula:Cs3MgH5,spaceGroup:P4/ncc,id:mp-23947} |
| RD_509053064888_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)4,spaceGroup:P2_1,id:mp-762495} |
| RD_509059838781_000 | computation | Reference Data From Materials Project: {formula:Ba2PrCu3O7,spaceGroup:Pmmm,id:mp-20936} |
| RD_509061331213_000 | computation | Reference Data From Materials Project: {formula:KBi6BrO9,spaceGroup:Ia-3d,id:mp-555393} |
| RD_509080640810_000 | computation | MoS in AFLOW crystal prototype AB2_hR3_160_a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_509082465113_000 | computation | Reference Data From Materials Project: {formula:Ba6Nd2Ti4O17,spaceGroup:P6_3/mmc,id:mp-16662} |
| RD_509095588424_000 | computation | Reference Data From Materials Project: {formula:Mn2NiO4,spaceGroup:Cm,id:mp-690543} |
| RD_509107669069_000 | computation | Reference Data From Materials Project: {formula:TiSnRu2,spaceGroup:Fm-3m,id:mp-865888} |
| RD_509121908000_000 | computation | Reference Data From Materials Project: {formula:Li5Fe5(CuO6)2,spaceGroup:C2,id:mp-769830} |
| RD_509125591578_000 | computation | Reference Data From Materials Project: {formula:H6S2N2O3,spaceGroup:C2,id:mp-706620} |
| RD_509145111350_000 | computation | Reference Data From Materials Project: {formula:LiP2WO7,spaceGroup:P-1,id:mp-763367} |
| RD_509152023402_000 | computation | Reference Data From Materials Project: {formula:Ca3SiO5,spaceGroup:R3m,id:mp-558273} |
| RD_509155454952_000 | computation | Reference Data From Materials Project: {formula:CaPdPb,spaceGroup:P-62m,id:mp-672254} |
| RD_509159049510_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_509166778239_000 | computation | Reference Data From Materials Project: {formula:LiMnOF2,spaceGroup:Pc,id:mp-765038} |
| RD_509169192290_000 | computation | Reference Data From Materials Project: {formula:TaV2,spaceGroup:Fd-3m,id:mp-567276} |
| RD_509191870794_000 | computation | Reference Data From Materials Project: {formula:ErCu(WO4)2,spaceGroup:P2/c,id:mp-505167} |
| RD_509211671683_000 | computation | Reference Data From Materials Project: {formula:Rb4SnSb6,spaceGroup:P-3,id:mp-505490} |
| RD_509211880370_000 | computation | Reference Data From Materials Project: {formula:Na4P4(H2O5)3,spaceGroup:P-1,id:mp-740750} |
| RD_509214781388_000 | computation | Reference Data From Materials Project: {formula:H2CO2,spaceGroup:Pc2_1n,id:mp-558412} |
| RD_509230742026_000 | computation | Reference Data From Materials Project: {formula:BaSm2CuO5,spaceGroup:Pmcn,id:mp-21568} |
| RD_509244865943_000 | computation | Reference Data From Materials Project: {formula:Ba3Ti20O40,spaceGroup:C2/m,id:mp-531527} |
| RD_509250320850_000 | computation | Reference Data From Materials Project: {formula:P3H22C3N9O11,spaceGroup:P2_1/c,id:mp-720461} |
| RD_509258725136_000 | computation | Reference Data From Materials Project: {formula:Tb5CoSb2,spaceGroup:Pcmn,id:mp-510592} |
| RD_509268874505_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Pna2_1,id:mp-761461} |
| RD_509287179585_000 | computation | Reference Data From Materials Project: {formula:Sr(BRh)2,spaceGroup:Fddd,id:mp-7348} |
| RD_509289846511_000 | computation | Reference Data From Materials Project: {formula:Ti2AlC,spaceGroup:P6_3/mmc,id:mp-12990} |
| RD_509307776936_000 | computation | Reference Data From Materials Project: {formula:Co6Te3(ClO6)2,spaceGroup:P4_2/mbc,id:mp-705156} |
| RD_509314184847_000 | computation | Reference Data From Materials Project: {formula:KZrH2OF5,spaceGroup:P2_1/c,id:mp-555482} |
| RD_509329451294_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P2_1/m,id:mp-25666} |
| RD_509355165013_000 | computation | Reference Data From Materials Project: {formula:Sc3In,spaceGroup:P6_3/mmc,id:mp-19713} |
| RD_509368197157_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_509368205513_000 | computation | Reference Data From Materials Project: {formula:Ba2HgPb,spaceGroup:Fm-3m,id:mp-866106} |
| RD_509371130961_000 | computation | Reference Data From Materials Project: {formula:TmB2Ru3,spaceGroup:P6/mmm,id:mp-5620} |
| RD_509382738466_000 | computation | Reference Data From Materials Project: {formula:MoH8(NO2)2,spaceGroup:C2/m,id:mp-25583} |
| RD_509385003087_000 | computation | Reference Data From Materials Project: {formula:Sr3Co3O8,spaceGroup:C2/m,id:mp-763276} |
| RD_509389604258_000 | computation | Reference Data From Materials Project: {formula:GdHg,spaceGroup:Pm-3m,id:mp-11422} |
| RD_509400652653_000 | computation | Reference Data From Materials Project: {formula:Ca9Mn(PO4)7,spaceGroup:R3c,id:mp-851044} |
| RD_509401700509_000 | computation | Reference Data From Materials Project: {formula:Yb2HgGe,spaceGroup:Fm-3m,id:mp-865909} |
| RD_509402523147_000 | computation | Reference Data From Materials Project: {formula:CaZnSiH2O5,spaceGroup:Cc,id:mp-696853} |
| RD_509403729069_000 | computation | Reference Data From Materials Project: {formula:Ca2H2S2O9,spaceGroup:C2,id:mp-698074} |
| RD_509415432313_000 | computation | Reference Data From Materials Project: {formula:KSnS2,spaceGroup:R-3m,id:mp-558762} |
| RD_509427721754_000 | computation | Reference Data From Materials Project: {formula:BiF3,spaceGroup:Fm-3m,id:mp-23301} |
| RD_509439815796_000 | computation | Reference Data From Materials Project: {formula:La3CuGeS7,spaceGroup:P6_3,id:mp-582767} |
| RD_509445447625_000 | computation | Reference Data From Materials Project: {formula:Ti5Ga3,spaceGroup:P6_3/mcm,id:mp-30674} |
| RD_509457270311_000 | computation | Reference Data From Materials Project: {formula:Ce(ClO4)3,spaceGroup:R3c,id:mp-768684} |
| RD_509458524145_000 | computation | Reference Data From Materials Project: {formula:LaBPt2,spaceGroup:P6_222,id:mp-31052} |
| RD_509484108648_000 | computation | Reference Data From Materials Project: {formula:Ca2CuB2(HO)12,spaceGroup:P-1,id:mp-752783} |
| RD_509484597408_000 | computation | Reference Data From Materials Project: {formula:LiCo(PO3)3,spaceGroup:Pbcm,id:mp-585175} |
| RD_509502074400_000 | computation | Reference Data From Materials Project: {formula:K3Nb7O19,spaceGroup:P-1,id:mp-650928} |
| RD_509526071698_000 | computation | Reference Data From Materials Project: {formula:TcRu3,spaceGroup:P6_3/mmc,id:mp-867356} |
| RD_509536149190_000 | computation | Reference Data From Materials Project: {formula:K3V5O14,spaceGroup:P31m,id:mp-540787} |
| RD_509540120728_000 | computation | Reference Data From Materials Project: {formula:Al2NiO4,spaceGroup:Cm,id:mp-698649} |
| RD_509543805062_000 | computation | Reference Data From Materials Project: {formula:PmSnPd2,spaceGroup:Fm-3m,id:mp-862963} |
| RD_509556554016_000 | computation | Reference Data From Materials Project: {formula:Li9(CoO4)2,spaceGroup:Pbc2_1,id:mp-776979} |
| RD_509563613394_000 | computation | Reference Data From Materials Project: {formula:Be3Cd4Si3TeO12,spaceGroup:P-43n,id:mp-17167} |
| RD_509569309030_000 | computation | Reference Data From Materials Project: {formula:ScSb,spaceGroup:Fm-3m,id:mp-549} |
| RD_509576798102_000 | computation | Reference Data From Materials Project: {formula:LiSc2Au,spaceGroup:Fm-3m,id:mp-864772} |
| RD_509581080559_000 | computation | Reference Data From Materials Project: {formula:SmSb,spaceGroup:Fm-3m,id:mp-2281} |
| RD_509588779618_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_509607131784_000 | computation | Reference Data From Materials Project: {formula:K2HS2NO6,spaceGroup:Cc,id:mp-695383} |
| RD_509610137989_000 | computation | Reference Data From Materials Project: {formula:Tl10Hg3Cl16,spaceGroup:I4/m,id:mp-573974} |
| RD_509637545866_000 | computation | Reference Data From Materials Project: {formula:Ba2NaOsO6,spaceGroup:Fm-3m,id:mp-22442} |
| RD_509681714059_000 | computation | Reference Data From Materials Project: {formula:Li2La3Ti2Nb2O13,spaceGroup:Cm,id:mp-776497} |
| RD_509716776212_000 | computation | Reference Data From Materials Project: {formula:InSn2I5,spaceGroup:I4/mcm,id:mp-23417} |
| RD_509739812788_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764065} |
| RD_509753453272_000 | computation | Reference Data From Materials Project: {formula:Fe4O5F3,spaceGroup:Pc,id:mp-762838} |
| RD_509755553532_000 | computation | Reference Data From Materials Project: {formula:Mn3SiIr,spaceGroup:P2_13,id:mp-20330} |
| RD_509762520972_000 | computation | Reference Data From Materials Project: {formula:LiZr2(PO4)3,spaceGroup:P1,id:mp-773074} |
| RD_509762946327_000 | computation | Reference Data From Materials Project: {formula:Fe3P2(H2O3)4,spaceGroup:P2_1/c,id:mp-745134} |
| RD_509770083941_000 | computation | Reference Data From Materials Project: {formula:AgSe,spaceGroup:F-43m,id:mp-379} |
| RD_509772340716_000 | computation | Reference Data From Materials Project: {formula:Be5Pd,spaceGroup:F-43m,id:mp-650} |
| RD_509787041055_000 | computation | Reference Data From Materials Project: {formula:Sr2MnCuSO3,spaceGroup:P4/nmm,id:mp-505696} |
| RD_509787087243_000 | computation | Reference Data From Materials Project: {formula:Ce2In,spaceGroup:P6_3/mmc,id:mp-19733} |
| RD_509791206660_000 | computation | Reference Data From Materials Project: {formula:TlCl,spaceGroup:Ccmm,id:mp-571079} |
| RD_509817119312_000 | computation | Reference Data From Materials Project: {formula:V4(OF3)3,spaceGroup:P1,id:mp-849409} |
| RD_509820190669_000 | computation | Reference Data From Materials Project: {formula:AlPd,spaceGroup:Pm-3m,id:mp-829} |
| RD_509830671186_000 | computation | Reference Data From Materials Project: {formula:Ta16(Cu3O16)3,spaceGroup:Fmmm,id:mp-531291} |
| RD_509881395170_000 | computation | Reference Data From Materials Project: {formula:Ta2Zn4O9,spaceGroup:P-3c1,id:mp-768702} |
| RD_509888647437_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_509894637842_000 | computation | Reference Data From Materials Project: {formula:Ca(ClO3)2,spaceGroup:F2dd,id:mp-753813} |
| RD_509908432838_000 | computation | Reference Data From Materials Project: {formula:GdMnGe,spaceGroup:Pmnb,id:mp-613677} |
| RD_509911595697_000 | computation | Reference Data From Materials Project: {formula:Sc2Cd3(GeO4)3,spaceGroup:Ia-3d,id:mp-13771} |
| RD_509920824225_000 | computation | PdTi in AFLOW crystal prototype A5B3_tP8_123_agh_bh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_509932298793_000 | computation | Reference Data From Materials Project: {formula:LiAl(H2N)4,spaceGroup:P2_1/c,id:mp-695962} |
| RD_509950044276_000 | computation | Reference Data From Materials Project: {formula:NaV4O10,spaceGroup:P-1,id:mp-766105} |
| RD_509969173095_000 | computation | Reference Data From Materials Project: {formula:LiCuPH2O5,spaceGroup:P2_1/c,id:mp-769159} |
| RD_509972795590_000 | computation | Reference Data From Materials Project: {formula:Er2SO2,spaceGroup:P-3m1,id:mp-12671} |
| RD_509990094798_000 | computation | Reference Data From Materials Project: {formula:Lu4Zr3O12,spaceGroup:P-1,id:mp-673696} |
| RD_510005483276_000 | computation | Reference Data From Materials Project: {formula:V2HO4,spaceGroup:Pm,id:mp-626503} |
| RD_510039112243_000 | computation | Reference Data From Materials Project: {formula:Nd6S4N3Cl,spaceGroup:Pmnb,id:mp-561469} |
| RD_510039418957_000 | computation | Reference Data From Materials Project: {formula:VOF3,spaceGroup:P2_12_12_1,id:mp-764287} |
| RD_510043786113_000 | computation | CoTi 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_510051949055_000 | computation | Reference Data From Materials Project: {formula:PH6CNO3,spaceGroup:Pbca,id:mp-542745} |
| RD_510065393408_000 | computation | Reference Data From Materials Project: {formula:ThNiSn,spaceGroup:F-43m,id:mp-22786} |
| RD_510069953875_000 | computation | Reference Data From Materials Project: {formula:CeB4,spaceGroup:P4/mbm,id:mp-1974} |
| RD_510080808616_000 | computation | Reference Data From Materials Project: {formula:In4SnS4,spaceGroup:Pa3,id:mp-646878} |
| RD_510086719692_000 | computation | Reference Data From Materials Project: {formula:BrCl,spaceGroup:P6_3mc,id:mp-864928} |
| RD_510089232206_000 | computation | Reference Data From Materials Project: {formula:Sr3Li3La5O12,spaceGroup:Pm,id:mp-753769} |
| RD_510110242691_000 | computation | Reference Data From Materials Project: {formula:Dy2CdS4,spaceGroup:Fd-3m,id:mp-16267} |
| RD_510110629517_000 | computation | Reference Data From Materials Project: {formula:Rb2PbO3,spaceGroup:Cmc2_1,id:mp-21489} |
| RD_510131407070_000 | computation | OSi in AFLOW crystal prototype A2B_oP12_60_d_c (metal-oxide; O2Ti1, ICSD #15328). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_510177085413_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_187861681071_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_187861681071_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_510185452601_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3CoO8,spaceGroup:C2/m,id:mp-763033} |
| RD_510192092452_000 | computation | Reference Data From Materials Project: {formula:Na3VS4,spaceGroup:P-42_1c,id:mp-29143} |
| RD_510197795030_000 | computation | O in AFLOW crystal prototype A_hR2_166_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_510219631824_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_510224709151_000 | computation | Reference Data From Materials Project: {formula:ScMn2,spaceGroup:P6_3/mmc,id:mp-2039} |
| RD_510272551009_000 | computation | Reference Data From Materials Project: {formula:K6BiH3(Cl2F)4,spaceGroup:P6_3/mmc,id:mp-723540} |
| RD_510276716130_000 | computation | Reference Data From Materials Project: {formula:BaTi8O16,spaceGroup:C2,id:mp-759489} |
| RD_510287740258_000 | computation | Reference Data From Materials Project: {formula:Ho2CdS4,spaceGroup:I-4m2,id:mp-34735} |
| RD_510294915590_000 | computation | Reference Data From Materials Project: {formula:CsMnP3HO10,spaceGroup:C2,id:mp-25555} |
| RD_510295105641_000 | computation | Reference Data From Materials Project: {formula:Gd3Sb5O12,spaceGroup:I-43m,id:mp-505046} |
| RD_510328296674_000 | computation | Reference Data From Materials Project: {formula:K2HoPWO8,spaceGroup:Ibca,id:mp-565678} |
| RD_510329045889_000 | computation | Reference Data From Materials Project: {formula:Li6Fe5O12,spaceGroup:P1,id:mp-780305} |
| RD_510351897314_000 | computation | Si in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_510369446457_000 | computation | Reference Data From Materials Project: {formula:NiO2,spaceGroup:P-3m1,id:mp-715324} |
| RD_510386056389_000 | computation | Reference Data From Materials Project: {formula:HfFe2,spaceGroup:Fd-3m,id:mp-333} |
| RD_510396454210_000 | computation | Reference Data From Materials Project: {formula:Co2SiO4,spaceGroup:Imma,id:mp-18941} |
| RD_510409000660_000 | computation | Reference Data From Materials Project: {formula:Mn3VNi2(PO4)6,spaceGroup:R3,id:mp-868582} |
| RD_510409639992_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P2_1/c,id:mp-763030} |
| RD_510414186377_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P2_1/c,id:mp-863875} |
| RD_510434331653_000 | computation | Reference Data From Materials Project: {formula:CaInHg2,spaceGroup:Fm-3m,id:mp-867201} |
| RD_510435684175_000 | computation | Reference Data From Materials Project: {formula:Ti3Pt,spaceGroup:Pm-3n,id:mp-2339} |
| RD_510437896497_000 | computation | Reference Data From Materials Project: {formula:CoH12SO10,spaceGroup:C2/c,id:mp-743637} |
| RD_510455933949_000 | computation | Reference Data From Materials Project: {formula:LiSnPO4,spaceGroup:Pna2_1,id:mp-755392} |
| RD_510465021667_000 | computation | Reference Data From Materials Project: {formula:K2LiAlF6,spaceGroup:Fm-3m,id:mp-9839} |
| RD_510477668807_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_510483241331_000 | computation | Reference Data From Materials Project: {formula:KHgF3,spaceGroup:Pm-3m,id:mp-7483} |
| RD_510486199613_000 | computation | NbNi in AFLOW crystal prototype A6B7_hR13_166_3c_ah (Fe7W6 mu-phase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_510498981640_000 | computation | Reference Data From Materials Project: {formula:VSe,spaceGroup:P6_3/mmc,id:mp-29131} |
| RD_510499048283_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_567860806159_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_567860806159_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_510501888734_000 | computation | Reference Data From Materials Project: {formula:Na4Bi2B4SO16,spaceGroup:Fddd,id:mp-779161} |
| RD_510524699402_000 | computation | Reference Data From Materials Project: {formula:SmTl3,spaceGroup:Pm-3m,id:mp-11569} |
| RD_510553527999_000 | computation | Reference Data From Materials Project: {formula:AuSeCl7,spaceGroup:P2_1/c,id:mp-28372} |
| RD_510555616757_000 | computation | Reference Data From Materials Project: {formula:Dy2Si2O7,spaceGroup:P-1,id:mp-17062} |
| RD_510566674334_000 | computation | Reference Data From Materials Project: {formula:SmInRh,spaceGroup:P-62m,id:mp-20789} |
| RD_510590772195_000 | computation | Reference Data From Materials Project: {formula:GdH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-707824} |
| RD_510610017139_000 | computation | Reference Data From Materials Project: {formula:Nd5AgSe8,spaceGroup:I-4,id:mp-36592} |
| RD_510654890178_000 | computation | AsGa 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_510660136168_000 | computation | Reference Data From Materials Project: {formula:SmBO3,spaceGroup:C2cm,id:mp-760477} |
| RD_510670380753_000 | computation | Reference Data From Materials Project: {formula:FeP(H2O3)2,spaceGroup:P2_1/c,id:mp-542760} |
| RD_510672536375_000 | computation | Reference Data From Materials Project: {formula:TaSnS2,spaceGroup:P6_3/mmc,id:mp-4538} |
| RD_510696803918_000 | computation | OTi in AFLOW crystal prototype A2B_tI12_141_e_a (Anatase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_510743069741_000 | computation | Reference Data From Materials Project: {formula:Be2Cr,spaceGroup:P6_3/mmc,id:mp-30438} |
| RD_510749811168_000 | computation | Reference Data From Materials Project: {formula:K2Na4Be2O5,spaceGroup:P4_2/mnm,id:mp-14324} |
| RD_510757093823_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-772452} |
| RD_510793496688_000 | computation | Reference Data From Materials Project: {formula:NaTaNi,spaceGroup:F-43m,id:mp-631337} |
| RD_510800543172_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_510825952433_000 | computation | Reference Data From Materials Project: {formula:Li2TiV2O6,spaceGroup:Cmce,id:mp-771682} |
| RD_510846606806_000 | computation | Reference Data From Materials Project: {formula:NdDyMg2,spaceGroup:Fm-3m,id:mp-866063} |
| RD_510854026646_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_510856173992_000 | computation | Reference Data From Materials Project: {formula:Mn3OF5,spaceGroup:C2/m,id:mp-778719} |
| RD_510863442713_000 | computation | Reference Data From Materials Project: {formula:Tb2Ni17,spaceGroup:P6_3/mmc,id:mp-569945} |
| RD_510891011070_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3O3F2,spaceGroup:I4/mmm,id:mp-765534} |
| RD_510905354098_000 | computation | Reference Data From Materials Project: {formula:UPO5,spaceGroup:P-1,id:mp-505225} |
| RD_510923760810_000 | computation | Reference Data From Materials Project: {formula:YTa7O19,spaceGroup:P-6c2,id:mp-772036} |
| RD_510942414174_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_317731036486_000 and ClusterEnergyAndForces_6atom_Si__TE_317731036486_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_510943705088_000 | computation | Reference Data From Materials Project: {formula:Gd4Sb3,spaceGroup:I-43d,id:mp-20831} |
| RD_510961625747_000 | computation | Reference Data From Materials Project: {formula:U(MnSi)2,spaceGroup:I4/mmm,id:mp-5683} |
| RD_510971624666_000 | computation | Reference Data From Materials Project: {formula:Al2IrRh,spaceGroup:Fm-3m,id:mp-862694} |
| RD_510994081441_000 | computation | Reference Data From Materials Project: {formula:Ba4La8Mn11SnO36,spaceGroup:P1,id:mp-743838} |
| RD_510999024958_000 | computation | Reference Data From Materials Project: {formula:Pu,spaceGroup:Cmce,id:mp-867305} |
| RD_511012636369_000 | computation | Reference Data From Materials Project: {formula:LiP7,spaceGroup:I4_1/acd,id:mp-27687} |
| RD_511013503333_000 | computation | Reference Data From Materials Project: {formula:Zn2PdO4,spaceGroup:Fd-3m,id:mp-22257} |
| RD_511017891013_000 | computation | Reference Data From Materials Project: {formula:LuSbRu2,spaceGroup:Fm-3m,id:mp-866138} |
| RD_511046899652_000 | computation | Reference Data From Materials Project: {formula:Hf3P,spaceGroup:P4_2/n,id:mp-504812} |
| RD_511091494862_000 | computation | Reference Data From Materials Project: {formula:RbAsOF4,spaceGroup:P2_1/c,id:mp-17337} |
| RD_511095775093_000 | computation | Reference Data From Materials Project: {formula:CuH11C5NO6,spaceGroup:C2/c,id:mp-698401} |
| RD_511096910607_000 | computation | Reference Data From Materials Project: {formula:Mg(AlSi)2,spaceGroup:P-3m1,id:mp-3833} |
| RD_511104444434_000 | computation | Reference Data From Materials Project: {formula:Np3Sn,spaceGroup:Pm-3m,id:mp-571075} |
| RD_511105282873_000 | computation | Reference Data From Materials Project: {formula:CsH5S2(NO3)2,spaceGroup:P2_12_12_1,id:mp-773494} |
| RD_511123231383_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_713440007395_000 and ClusterEnergyAndForces_5atom_Si__TE_713440007395_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_511141752623_000 | computation | Reference Data From Materials Project: {formula:Sc2GaC,spaceGroup:P6_3/mmc,id:mp-16733} |
| RD_511141924465_000 | computation | Reference Data From Materials Project: {formula:Mn5O5F,spaceGroup:P3m1,id:mp-767352} |
| RD_511155779143_000 | computation | Reference Data From Materials Project: {formula:Re(TeCl6)2,spaceGroup:P-1,id:mp-28633} |
| RD_511196482835_000 | computation | Reference Data From Materials Project: {formula:P3Pb5ClO12,spaceGroup:P6_3/m,id:mp-504748} |
| RD_511198596622_000 | computation | Reference Data From Materials Project: {formula:Th8Al4H11,spaceGroup:P-42m,id:mp-707703} |
| RD_511208188632_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Pc,id:mp-767283} |
| RD_511221207638_000 | computation | Reference Data From Materials Project: {formula:LaTl,spaceGroup:Pm-3m,id:mp-11488} |
| RD_511224752529_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_659314413395_000 and ClusterEnergyAndForces_4atom_Si__TE_659314413395_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_511231272227_000 | computation | Reference Data From Materials Project: {formula:TlV3O8,spaceGroup:P2_1/m,id:mp-18996} |
| RD_511233742411_000 | computation | Reference Data From Materials Project: {formula:CdTe,spaceGroup:P6_3mc,id:mp-12779} |
| RD_511242483232_000 | computation | Reference Data From Materials Project: {formula:LiH,spaceGroup:Fm-3m,id:mp-23703} |
| RD_511250600683_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:P2_1,id:mp-761385} |
| RD_511263568105_000 | computation | Reference Data From Materials Project: {formula:Yb(CuGe)2,spaceGroup:I4/mmm,id:mp-13401} |
| RD_511273209929_000 | computation | Reference Data From Materials Project: {formula:MnCo3O8,spaceGroup:P4_332,id:mp-868843} |
| RD_511283416546_000 | computation | Reference Data From Materials Project: {formula:CsK2Sc(PO4)2,spaceGroup:P-3m1,id:mp-8564} |
| RD_511293616187_000 | computation | Reference Data From Materials Project: {formula:B2O3,spaceGroup:P3_121,id:mp-306} |
| RD_511298429441_000 | computation | Reference Data From Materials Project: {formula:AlAu4,spaceGroup:P2_13,id:mp-1490} |
| RD_511299023997_000 | computation | Reference Data From Materials Project: {formula:Gd2As4O11,spaceGroup:C2/c,id:mp-767404} |
| RD_511299663944_000 | computation | Reference Data From Materials Project: {formula:YVO4,spaceGroup:I4_1/amd,id:mp-19133} |
| RD_511310001337_000 | computation | Reference Data From Materials Project: {formula:K2Cu3(AsO3)4,spaceGroup:C2/m,id:mp-558193} |
| RD_511316305365_000 | computation | Reference Data From Materials Project: {formula:ErRu2,spaceGroup:P6_3/mmc,id:mp-569220} |
| RD_511316834206_000 | computation | Reference Data From Materials Project: {formula:BPt3,spaceGroup:P6_3/mmc,id:mp-861943} |
| RD_511324232639_000 | computation | Reference Data From Materials Project: {formula:Ni2Mo,spaceGroup:Immm,id:mp-784630} |
| RD_511332902342_000 | computation | Reference Data From Materials Project: {formula:NbZnRh2,spaceGroup:Fm-3m,id:mp-864831} |
| RD_511333399576_000 | computation | ClI in AFLOW crystal prototype AB_mP16_14_2e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_511386039455_000 | computation | Reference Data From Materials Project: {formula:NaSr3RuO6,spaceGroup:R-3c,id:mp-6233} |
| RD_511386783071_000 | computation | Reference Data From Materials Project: {formula:Na8TiO6,spaceGroup:Pna2_1,id:mp-761219} |
| RD_511389894027_000 | computation | Reference Data From Materials Project: {formula:NbSeCl9,spaceGroup:P2_1/c,id:mp-29968} |
| RD_511395137254_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)3,spaceGroup:P2_12_12_1,id:mp-540112} |
| RD_511402874933_000 | computation | Reference Data From Materials Project: {formula:AsF3,spaceGroup:Pbn2_1,id:mp-28027} |
| RD_511414130176_000 | computation | Reference Data From Materials Project: {formula:Eu(CoSi)2,spaceGroup:I4/mmm,id:mp-672294} |
| RD_511444432889_000 | computation | Reference Data From Materials Project: {formula:Ni3(P2O7)2,spaceGroup:P2_1/c,id:mp-32394} |
| RD_511479750315_000 | computation | Reference Data From Materials Project: {formula:Tm5Mg24,spaceGroup:I-43m,id:mp-1993} |
| RD_511489246094_000 | computation | Reference Data From Materials Project: {formula:Co2GeO4,spaceGroup:Fd-3m,id:mp-18758} |
| RD_511507612041_000 | computation | FeP in AFLOW crystal prototype AB_oP8_62_c_c (MnP). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_511529360992_000 | computation | Reference Data From Materials Project: {formula:K2IrF6,spaceGroup:P-3m1,id:mp-11174} |
| RD_511569094048_000 | computation | Reference Data From Materials Project: {formula:CaAgBi,spaceGroup:P6_3mc,id:mp-568664} |
| RD_511572392427_000 | computation | Reference Data From Materials Project: {formula:LiMg2Tl,spaceGroup:Fm-3m,id:mp-30759} |
| RD_511586633182_000 | computation | Reference Data From Materials Project: {formula:CeHSe,spaceGroup:P6_3/mmc,id:mp-24011} |
| RD_511600322209_000 | computation | Reference Data From Materials Project: {formula:Tc2O5F4,spaceGroup:P2_1/c,id:mp-556442} |
| RD_511602099456_000 | computation | Reference Data From Materials Project: {formula:ScAlPd2,spaceGroup:Fm-3m,id:mp-16524} |
| RD_511606815389_000 | computation | Reference Data From Materials Project: {formula:PuAu3,spaceGroup:P6_3/mmc,id:mp-861592} |
| RD_511617534248_000 | computation | Reference Data From Materials Project: {formula:Tb2Mo2O7,spaceGroup:Fd-3m,id:mp-19200} |
| RD_511630346198_000 | computation | Reference Data From Materials Project: {formula:Rb3B12H12Br,spaceGroup:R-3m,id:mp-24796} |
| RD_511641369187_000 | computation | Reference Data From Materials Project: {formula:Ni2Ag3O4,spaceGroup:P6_3/mmc,id:mp-565503} |
| RD_511659382323_000 | computation | Reference Data From Materials Project: {formula:SrCl2,spaceGroup:Fm-3m,id:mp-23209} |
| RD_511673826475_000 | computation | Reference Data From Materials Project: {formula:NdHg,spaceGroup:Pm-3m,id:mp-11467} |
| RD_511676804958_000 | computation | Reference Data From Materials Project: {formula:V2FeO6,spaceGroup:C2/c,id:mp-773218} |
| RD_511692751110_000 | computation | Reference Data From Materials Project: {formula:Li3Co3OF7,spaceGroup:R3m,id:mp-765518} |
| RD_511700566486_000 | computation | Reference Data From Materials Project: {formula:CaCr(Si2O5)2,spaceGroup:P4/ncc,id:mp-19441} |
| RD_511714067422_000 | computation | Reference Data From Materials Project: {formula:LuTaO4,spaceGroup:C2/c,id:mp-12862} |
| RD_511717598031_000 | computation | Reference Data From Materials Project: {formula:BaMnO3,spaceGroup:P-6m2,id:mp-761412} |
| RD_511718056135_000 | computation | Reference Data From Materials Project: {formula:Ca6Ti5AlSi6O29F,spaceGroup:P1,id:mp-693358} |
| RD_511725256945_000 | computation | Reference Data From Materials Project: {formula:La2ZnIrO6,spaceGroup:P2_1/c,id:mp-6152} |
| RD_511725672691_000 | computation | Reference Data From Materials Project: {formula:CsMo2P3O13,spaceGroup:P2/c,id:mp-565704} |
| RD_511750073671_000 | computation | Reference Data From Materials Project: {formula:LiCd2Pd,spaceGroup:Fm-3m,id:mp-867196} |
| RD_511756615656_000 | computation | Reference Data From Materials Project: {formula:Tb2O3,spaceGroup:P-3m1,id:mp-13063} |
| RD_511765915255_000 | computation | Reference Data From Materials Project: {formula:Dy2P4O13,spaceGroup:P2_1/c,id:mp-779420} |
| RD_511768287273_000 | computation | Reference Data From Materials Project: {formula:Fe5O7F3,spaceGroup:Pc,id:mp-781075} |
| RD_511772030209_000 | computation | Reference Data From Materials Project: {formula:MgIn3,spaceGroup:Pm-3m,id:mp-20566} |
| RD_511801561642_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Pn2_1a,id:mp-762581} |
| RD_511808362126_000 | computation | Reference Data From Materials Project: {formula:Na2CuP,spaceGroup:Cmcm,id:mp-7639} |
| RD_511828190846_000 | computation | Reference Data From Materials Project: {formula:VP2O7,spaceGroup:P2_1/c,id:mp-32442} |
| RD_511836579960_000 | computation | Reference Data From Materials Project: {formula:Ba5Mn3ClO12,spaceGroup:P6_3/m,id:mp-650764} |
| RD_511843496913_000 | computation | Reference Data From Materials Project: {formula:Nb3Te,spaceGroup:Pm-3n,id:mp-570751} |
| RD_511844646399_000 | computation | Reference Data From Materials Project: {formula:Ca(BH4)2,spaceGroup:Pbca,id:mp-966591} |
| RD_511861998318_000 | computation | Reference Data From Materials Project: {formula:AlTl(MoO4)2,spaceGroup:P-3m1,id:mp-18733} |
| RD_511888232649_000 | computation | Reference Data From Materials Project: {formula:Ba2CoReO6,spaceGroup:Fm-3m,id:mp-558955} |
| RD_511900669112_000 | computation | Reference Data From Materials Project: {formula:ZnCN2,spaceGroup:I-42d,id:mp-29826} |
| RD_511903692934_000 | computation | Reference Data From Materials Project: {formula:ThAu2,spaceGroup:P6/mmm,id:mp-1025} |
| RD_511908679955_000 | computation | Reference Data From Materials Project: {formula:RbReO4,spaceGroup:I4_1/a,id:mp-4035} |
| RD_511911174677_000 | computation | Reference Data From Materials Project: {formula:Cs3Ru2Cl9,spaceGroup:P6_3/mmc,id:mp-541646} |
| RD_511927374423_000 | computation | Reference Data From Materials Project: {formula:Ba2Ce3Si3O12F,spaceGroup:P6_3,id:mp-42307} |
| RD_511989860824_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Ni(PO4)4,spaceGroup:Pm,id:mp-771063} |
| RD_512000206369_000 | computation | Reference Data From Materials Project: {formula:LiFe2OF3,spaceGroup:C2/m,id:mp-761327} |
| RD_512001288714_000 | computation | Reference Data From Materials Project: {formula:MgNi3C,spaceGroup:Pm-3m,id:mp-10700} |
| RD_512014610365_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764490} |
| RD_512019485259_000 | computation | Reference Data From Materials Project: {formula:Na4Hf2(GeO4)3,spaceGroup:R-3c,id:mp-14526} |
| RD_512029404116_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P1,id:mp-777250} |
| RD_512031457088_000 | computation | Reference Data From Materials Project: {formula:ZrH6NOF5,spaceGroup:P2_1/c,id:mp-707811} |
| RD_512037500349_000 | computation | CF in AFLOW crystal prototype A11B7_mC72_12_5i3j_i3j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_512042651546_000 | computation | Reference Data From Materials Project: {formula:Li2O2,spaceGroup:P6_3/mmc,id:mp-558312} |
| RD_512089010478_000 | computation | Reference Data From Materials Project: {formula:ThIN,spaceGroup:P4/nmm,id:mp-28067} |
| RD_512101642130_000 | computation | Reference Data From Materials Project: {formula:KTiPS5,spaceGroup:C2/m,id:mp-560977} |
| RD_512103733188_000 | computation | Reference Data From Materials Project: {formula:Sr(CdP)2,spaceGroup:P-3m1,id:mp-8277} |
| RD_512123327463_000 | computation | Reference Data From Materials Project: {formula:TiO,spaceGroup:Fm-3m,id:mp-2664} |
| RD_512131620009_000 | computation | Reference Data From Materials Project: {formula:Pu(SiAu)2,spaceGroup:I4/mmm,id:mp-541381} |
| RD_512135443411_000 | computation | Reference Data From Materials Project: {formula:Mn3WO6,spaceGroup:R-3,id:mp-19158} |
| RD_512147503799_000 | computation | Reference Data From Materials Project: {formula:Li4AlCr3O8,spaceGroup:P-1,id:mp-770240} |
| RD_512159109794_000 | computation | OV in AFLOW crystal prototype A3B7_mC20_12_ai_d3i (metal-oxide; O3V7, ICSD #77706). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_512160068473_000 | computation | Reference Data From Materials Project: {formula:LiMn2F5,spaceGroup:Pnnm,id:mp-774354} |
| RD_512203325590_000 | computation | Reference Data From Materials Project: {formula:Tb3BWO9,spaceGroup:P6_3,id:mp-645218} |
| RD_512208085791_000 | computation | Reference Data From Materials Project: {formula:HfCoO3,spaceGroup:Pnma,id:mp-765829} |
| RD_512219376166_000 | computation | Reference Data From Materials Project: {formula:KSO3,spaceGroup:P321,id:mp-558546} |
| RD_512223028886_000 | computation | Reference Data From Materials Project: {formula:Ca(MnBi)2,spaceGroup:P-3m1,id:mp-29615} |
| RD_512224220377_000 | computation | Reference Data From Materials Project: {formula:YMgCd2,spaceGroup:Fm-3m,id:mp-865512} |
| RD_512231541453_000 | computation | Reference Data From Materials Project: {formula:Li5Fe(P2O7)2,spaceGroup:P-1,id:mp-868425} |
| RD_512232254897_000 | computation | Reference Data From Materials Project: {formula:Li2MnF5,spaceGroup:Pnam,id:mp-766942} |
| RD_512249155710_000 | computation | Reference Data From Materials Project: {formula:Y2Pd2Pb,spaceGroup:P4/mbm,id:mp-21508} |
| RD_512260353117_000 | computation | Reference Data From Materials Project: {formula:SbS7IF6,spaceGroup:P2_12_12_1,id:mp-555408} |
| RD_512262151164_000 | computation | Reference Data From Materials Project: {formula:Ba3Lu2Zn5O11,spaceGroup:F-43m,id:mp-554066} |
| RD_512271743423_000 | computation | Reference Data From Materials Project: {formula:K3Bi,spaceGroup:P6_3/mmc,id:mp-569940} |
| RD_512272629412_000 | computation | Reference Data From Materials Project: {formula:LiSm2Ru,spaceGroup:Fm-3m,id:mp-865708} |
| RD_512275127700_000 | computation | Reference Data From Materials Project: {formula:Yb4Cl6O,spaceGroup:P6_3mc,id:mp-554831} |
| RD_512281490765_000 | computation | Reference Data From Materials Project: {formula:Ag2PS3,spaceGroup:P2_12_12_1,id:mp-561822} |
| RD_512294900124_000 | computation | Reference Data From Materials Project: {formula:CsCl,spaceGroup:Pm-3m,id:mp-22865} |
| RD_512301080089_000 | computation | Reference Data From Materials Project: {formula:Mg9Sn5,spaceGroup:R3,id:mp-31503} |
| RD_512335367722_000 | computation | Reference Data From Materials Project: {formula:FePbW2,spaceGroup:F-43m,id:mp-631895} |
| RD_512383626787_000 | computation | Reference Data From Materials Project: {formula:SrPt3O4,spaceGroup:Pm-3n,id:mp-756374} |
| RD_512390027072_000 | computation | Reference Data From Materials Project: {formula:MoC,spaceGroup:P6_3/mmc,id:mp-15798} |
| RD_512398868110_000 | computation | Reference Data From Materials Project: {formula:SnTe3O8,spaceGroup:Ia3,id:mp-12231} |
| RD_512404772070_000 | computation | Reference Data From Materials Project: {formula:CrCl3,spaceGroup:C2/m,id:mp-27630} |
| RD_512415636623_000 | computation | Reference Data From Materials Project: {formula:Li2MnSiO4,spaceGroup:P2_1/c,id:mp-782667} |
| RD_512467499157_000 | computation | Reference Data From Materials Project: {formula:Co4OF11,spaceGroup:P1,id:mp-763328} |
| RD_512492416284_000 | computation | Reference Data From Materials Project: {formula:Cs5CeCu2(NO2)12,spaceGroup:Pn3,id:mp-583424} |
| RD_512495866621_000 | computation | Reference Data From Materials Project: {formula:NaAl11O17,spaceGroup:R3m,id:mp-759230} |
| RD_512504290982_000 | computation | Reference Data From Materials Project: {formula:Na7Ti13O26,spaceGroup:P-1,id:mp-757308} |
| RD_512511224086_000 | computation | Reference Data From Materials Project: {formula:Ca5MnSi9(Pb3O11)3,spaceGroup:P-6,id:mp-651786} |
| RD_512520285051_000 | computation | Reference Data From Materials Project: {formula:Li2Mo(PO4)2,spaceGroup:P-3,id:mp-585209} |
| RD_512523798057_000 | computation | Reference Data From Materials Project: {formula:Th5Sn3,spaceGroup:P6_3/mcm,id:mp-30873} |
| RD_512536218548_000 | computation | Reference Data From Materials Project: {formula:Sn(PO3)3,spaceGroup:P2_12_12_1,id:mp-26762} |
| RD_512552335673_000 | computation | Reference Data From Materials Project: {formula:VH16C4(NO4)3,spaceGroup:P2_12_12_1,id:mp-743919} |
| RD_512552756053_000 | computation | Reference Data From Materials Project: {formula:Ba2Cu(PO4)2,spaceGroup:C2/m,id:mp-9372} |
| RD_512553243733_000 | computation | Reference Data From Materials Project: {formula:NaS,spaceGroup:P6_3/mmc,id:mp-2400} |
| RD_512559700115_000 | computation | Reference Data From Materials Project: {formula:Ge7Ir3,spaceGroup:Im-3m,id:mp-505780} |
| RD_512560112141_000 | computation | Reference Data From Materials Project: {formula:Sb(OF3)2,spaceGroup:Ia3,id:mp-541473} |
| RD_512569071328_000 | computation | Reference Data From Materials Project: {formula:Co3OF5,spaceGroup:Cm,id:mp-763249} |
| RD_512614271818_000 | computation | Reference Data From Materials Project: {formula:Zn(NO3)2,spaceGroup:Pca2_1,id:mp-778973} |
| RD_512618896888_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe3O8,spaceGroup:P6_3mc,id:mp-770757} |
| RD_512620764191_000 | computation | Ge in AFLOW crystal prototype A_oC16_64_df. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_512638155040_000 | computation | Reference Data From Materials Project: {formula:Pr3SiCuSe7,spaceGroup:P6_3,id:mp-568801} |
| RD_512648768853_000 | computation | Mo in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_512677735341_000 | computation | Reference Data From Materials Project: {formula:BPH9C2,spaceGroup:P2_1/c,id:mp-758984} |
| RD_512701905141_000 | computation | Reference Data From Materials Project: {formula:TbNi2B2C,spaceGroup:I4/mmm,id:mp-6092} |
| RD_512704544882_000 | computation | Reference Data From Materials Project: {formula:HoGaRh2,spaceGroup:Fm-3m,id:mp-865696} |
| RD_512742117943_000 | computation | Reference Data From Materials Project: {formula:U11Ni16,spaceGroup:R-3,id:mp-567950} |
| RD_512742911405_000 | computation | Reference Data From Materials Project: {formula:Li2BPd3,spaceGroup:P4_332,id:mp-20657} |
| RD_512759236629_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_512787663583_000 | computation | Reference Data From Materials Project: {formula:RbBF4,spaceGroup:Pmcn,id:mp-3032} |
| RD_512867801467_000 | computation | Reference Data From Materials Project: {formula:LaCuSO,spaceGroup:P4/nmm,id:mp-6088} |
| RD_512882170715_000 | computation | Pt in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_512928815939_000 | computation | Reference Data From Materials Project: {formula:TmCo2,spaceGroup:Fd-3m,id:mp-632} |
| RD_512946001626_000 | computation | Reference Data From Materials Project: {formula:Ce3TaO7,spaceGroup:Cmcm,id:mp-754141} |
| RD_512946408649_000 | computation | Reference Data From Materials Project: {formula:HoGe,spaceGroup:Cmcm,id:mp-16342} |
| RD_512956305609_000 | computation | Pd in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_512963886000_000 | computation | Reference Data From Materials Project: {formula:Np(Al2Fe)4,spaceGroup:I4/mmm,id:mp-22385} |
| RD_512972607665_000 | computation | OSi in AFLOW crystal prototype A2B_mC18_5_3c_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_512987327097_000 | computation | Reference Data From Materials Project: {formula:RuH2C8S3N(ClO)3,spaceGroup:Pn2_1a,id:mp-711343} |
| RD_512994089947_000 | computation | Reference Data From Materials Project: {formula:Cs2S,spaceGroup:Pmnb,id:mp-540703} |
| RD_513000766115_000 | computation | Reference Data From Materials Project: {formula:K3Sb2N2O6F7,spaceGroup:C2/m,id:mp-554645} |
| RD_513003721401_000 | computation | Reference Data From Materials Project: {formula:CeRh3,spaceGroup:Pm-3m,id:mp-1518} |
| RD_513009106179_000 | computation | Reference Data From Materials Project: {formula:PdF3,spaceGroup:P321,id:mp-14112} |
| RD_513016326543_000 | computation | Reference Data From Materials Project: {formula:PbSeO3,spaceGroup:P2_1/c,id:mp-630329} |
| RD_513039904285_000 | computation | Reference Data From Materials Project: {formula:Gd2SeO2,spaceGroup:P-3m1,id:mp-13973} |
| RD_513042242685_000 | computation | Reference Data From Materials Project: {formula:LiCa2Rh,spaceGroup:Fm-3m,id:mp-862764} |
| RD_513047139506_000 | computation | Reference Data From Materials Project: {formula:Be,spaceGroup:P6_3/mmc,id:mp-87} |
| RD_513062207680_000 | computation | Reference Data From Materials Project: {formula:CoAs3,spaceGroup:Im3,id:mp-452} |
| RD_513063186926_000 | computation | Reference Data From Materials Project: {formula:Ba2Bi2O5,spaceGroup:P2_1/c,id:mp-28670} |
| RD_513078430824_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_513097361140_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)4,spaceGroup:P2_1,id:mp-762990} |
| RD_513103306593_000 | computation | Reference Data From Materials Project: {formula:Si(Sn3O4)2,spaceGroup:P6_3mc,id:mp-556100} |
| RD_513112966627_000 | computation | Reference Data From Materials Project: {formula:PdSeO4,spaceGroup:C2/c,id:mp-561490} |
| RD_513124872166_000 | computation | Reference Data From Materials Project: {formula:Sm2Mo2O7,spaceGroup:Pmn2_1,id:mp-698594} |
| RD_513133408341_000 | computation | Reference Data From Materials Project: {formula:Rb2S,spaceGroup:Fm-3m,id:mp-8041} |
| RD_513168628927_000 | computation | Reference Data From Materials Project: {formula:GaMo4CS8,spaceGroup:F-43m,id:mp-15862} |
| RD_513187976214_000 | computation | Reference Data From Materials Project: {formula:Zr,spaceGroup:Im-3m,id:mp-41} |
| RD_513192967158_000 | computation | Reference Data From Materials Project: {formula:K5(Mo6S7)4,spaceGroup:P-3,id:mp-676371} |
| RD_513205625908_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pna2_1,id:mp-766735} |
| RD_513218431943_000 | computation | Reference Data From Materials Project: {formula:CsPr(PO3)4,spaceGroup:P2_1,id:mp-17770} |
| RD_513276990708_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_513302907268_000 | computation | Reference Data From Materials Project: {formula:YNiSb,spaceGroup:F-43m,id:mp-11520} |
| RD_513311184993_000 | computation | Reference Data From Materials Project: {formula:MgTiRh2,spaceGroup:Fm-3m,id:mp-864919} |
| RD_513314893689_000 | computation | Reference Data From Materials Project: {formula:Gd5(RuO7)2,spaceGroup:C2/m,id:mp-673761} |
| RD_513317704730_000 | computation | Reference Data From Materials Project: {formula:Li3MgV8O16,spaceGroup:Cm,id:mp-771733} |
| RD_513325516956_000 | computation | Reference Data From Materials Project: {formula:Na3Nd(BO3)2,spaceGroup:P2_1/c,id:mp-558805} |
| RD_513335727526_000 | computation | Reference Data From Materials Project: {formula:MnAu,spaceGroup:P4/mmm,id:mp-12675} |
| RD_513341834712_000 | computation | Reference Data From Materials Project: {formula:Ti2N2O,spaceGroup:P1,id:mp-776229} |
| RD_513344343233_000 | computation | Reference Data From Materials Project: {formula:Li4Y3VO8,spaceGroup:C222,id:mp-773348} |
| RD_513364510048_000 | computation | Reference Data From Materials Project: {formula:B10H13,spaceGroup:P2_1/c,id:mp-706664} |
| RD_513366234961_000 | computation | Reference Data From Materials Project: {formula:Ca4Zr3TaO12,spaceGroup:P-1,id:mp-756837} |
| RD_513369459996_000 | computation | Reference Data From Materials Project: {formula:Li2SeO4,spaceGroup:P1,id:mp-667309} |
| RD_513378334131_000 | computation | Reference Data From Materials Project: {formula:LaAgGe,spaceGroup:P6_3mc,id:mp-20568} |
| RD_513385425273_000 | computation | Reference Data From Materials Project: {formula:Li2VP2O7,spaceGroup:P2_1/c,id:mp-764135} |
| RD_513391829279_000 | computation | Reference Data From Materials Project: {formula:Mn2Sn,spaceGroup:P6_3/mmc,id:mp-22514} |
| RD_513395205847_000 | computation | Reference Data From Materials Project: {formula:TiCuHg2,spaceGroup:F-43m,id:mp-11882} |
| RD_513398289317_000 | computation | Reference Data From Materials Project: {formula:Ba6ZrO8,spaceGroup:Fm-3m,id:mp-755556} |
| RD_513428744372_000 | computation | Reference Data From Materials Project: {formula:Cs(AsRu)2,spaceGroup:I4/mmm,id:mp-570837} |
| RD_513449046852_000 | computation | Reference Data From Materials Project: {formula:BaNbTc2,spaceGroup:Fm-3m,id:mp-631491} |
| RD_513474335567_000 | computation | CaSi in AFLOW crystal prototype AB2_tI12_141_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_513488439342_000 | computation | Reference Data From Materials Project: {formula:MgO,spaceGroup:P6_3mc,id:mp-776911} |
| RD_513492822035_000 | computation | Reference Data From Materials Project: {formula:BaVSe3,spaceGroup:P6_3/mmc,id:mp-27363} |
| RD_513496069696_000 | computation | Reference Data From Materials Project: {formula:TiO,spaceGroup:Pm-3m,id:mp-755300} |
| RD_513498130192_000 | computation | Reference Data From Materials Project: {formula:MgCuSn,spaceGroup:F-43m,id:mp-636240} |
| RD_513505428816_000 | computation | Reference Data From Materials Project: {formula:Li4Mn(PO3)6,spaceGroup:P1,id:mp-782696} |
| RD_513506017393_000 | computation | Reference Data From Materials Project: {formula:MnSb2Pb5O11,spaceGroup:Ccmm,id:mp-687227} |
| RD_513529503886_000 | computation | Reference Data From Materials Project: {formula:NaFeO2,spaceGroup:P2_1nb,id:mp-24939} |
| RD_513540746213_000 | computation | Reference Data From Materials Project: {formula:NaTmTl2,spaceGroup:Fm-3m,id:mp-866128} |
| RD_513547083096_000 | computation | Reference Data From Materials Project: {formula:NbRu2Cl,spaceGroup:Fm-3m,id:mp-631412} |
| RD_513570499326_000 | computation | Reference Data From Materials Project: {formula:ZrMn2,spaceGroup:P6_3/mmc,id:mp-1014} |
| RD_513589633846_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cc,id:mp-555147} |
| RD_513600421663_000 | computation | Reference Data From Materials Project: {formula:Li2CuSbO5,spaceGroup:P1,id:mp-753557} |
| RD_513605229565_000 | computation | Reference Data From Materials Project: {formula:K3BiSe3,spaceGroup:P2_13,id:mp-28980} |
| RD_513647552051_000 | computation | Reference Data From Materials Project: {formula:Sb,spaceGroup:R-3m,id:mp-104} |
| RD_513662235224_000 | computation | Reference Data From Materials Project: {formula:NaVS2,spaceGroup:R3m,id:mp-10225} |
| RD_513665081852_000 | computation | Reference Data From Materials Project: {formula:LiVF6,spaceGroup:P2_1/c,id:mp-766912} |
| RD_513694629730_000 | computation | Reference Data From Materials Project: {formula:Ti3NbO8,spaceGroup:P-1,id:mp-758428} |
| RD_513696733548_000 | computation | Reference Data From Materials Project: {formula:La(CuO2)2,spaceGroup:I4_1/a,id:mp-9416} |
| RD_513700285799_000 | computation | CO in AFLOW crystal prototype AB2_oP24_19_2a_4a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_513701820008_000 | computation | Reference Data From Materials Project: {formula:Na2Mg2(Si2O5)3,spaceGroup:Ccme,id:mp-12187} |
| RD_513713040005_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_513718923102_000 | computation | Reference Data From Materials Project: {formula:Ag4Bi2O5,spaceGroup:Pncn,id:mp-28996} |
| RD_513719356702_000 | computation | Reference Data From Materials Project: {formula:CrPb5O8,spaceGroup:P2_1/c,id:mp-705034} |
| RD_513736679266_000 | computation | Reference Data From Materials Project: {formula:La4Si2Se3O7,spaceGroup:I4_1/amd,id:mp-14912} |
| RD_513738788743_000 | computation | Reference Data From Materials Project: {formula:Sc2CrB6,spaceGroup:Pmcb,id:mp-510306} |
| RD_513743755550_000 | computation | Reference Data From Materials Project: {formula:MnSb,spaceGroup:P6_3/mmc,id:mp-786} |
| RD_513764783992_000 | computation | Reference Data From Materials Project: {formula:K2CaP2O7,spaceGroup:P2_1/c,id:mp-555914} |
| RD_513787159012_000 | computation | Reference Data From Materials Project: {formula:LiAlSiH2O5,spaceGroup:Pna2_1,id:mp-697020} |
| RD_513800513151_000 | computation | Reference Data From Materials Project: {formula:CuBr,spaceGroup:F-43m,id:mp-22913} |
| RD_513801634037_000 | computation | Reference Data From Materials Project: {formula:Ag3IrO4,spaceGroup:P4_122,id:mp-776370} |
| RD_513816421696_000 | computation | Reference Data From Materials Project: {formula:Th2(Mo3S4)5,spaceGroup:P-1,id:mp-686487} |
| RD_513818278596_000 | computation | Reference Data From Materials Project: {formula:Ba2CuBrO2,spaceGroup:R-3m,id:mp-552934} |
| RD_513826426624_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_513839499465_000 | computation | Reference Data From Materials Project: {formula:ErMg2,spaceGroup:P6_3/mmc,id:mp-30607} |
| RD_513842786552_000 | computation | Reference Data From Materials Project: {formula:TiSnPd,spaceGroup:F-43m,id:mp-961682} |
| RD_513846546305_000 | computation | Reference Data From Materials Project: {formula:HfTc,spaceGroup:Pm-3m,id:mp-11460} |
| RD_513849258700_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I2_12_12_1,id:mp-557244} |
| RD_513850012700_000 | computation | Reference Data From Materials Project: {formula:Dy2SO2,spaceGroup:P6_3/mmc,id:mp-768175} |
| RD_513863666126_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:P6_222,id:mp-762232} |
| RD_513869670359_000 | computation | MgSn in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_513876373865_000 | computation | Reference Data From Materials Project: {formula:Li3V4SnO12,spaceGroup:P1,id:mp-775037} |
| RD_513909432238_000 | computation | ClK 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_513915970343_000 | computation | Reference Data From Materials Project: {formula:Fe3BO6,spaceGroup:Pcmn,id:mp-25746} |
| RD_513916732302_000 | computation | Reference Data From Materials Project: {formula:Yb3(SF2)2,spaceGroup:I4/mmm,id:mp-558896} |
| RD_513946272263_000 | computation | Reference Data From Materials Project: {formula:Li2Fe12P7,spaceGroup:P-6,id:mp-760680} |
| RD_513949779487_000 | computation | Reference Data From Materials Project: {formula:MgH6(CO3)2,spaceGroup:P2_1/c,id:mp-542785} |
| RD_513985037654_000 | computation | Reference Data From Materials Project: {formula:HoInAu2,spaceGroup:Fm-3m,id:mp-30388} |
| RD_513999558976_000 | computation | Reference Data From Materials Project: {formula:BaNa5LiCo5F18,spaceGroup:P1,id:mp-694942} |
| RD_514026089987_000 | computation | Reference Data From Materials Project: {formula:Li8SbS6,spaceGroup:R-3,id:mp-768171} |
| RD_514026901438_000 | computation | Reference Data From Materials Project: {formula:GaSb,spaceGroup:F-43m,id:mp-1156} |
| RD_514036012709_000 | computation | Zn in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_514044526855_000 | computation | Reference Data From Materials Project: {formula:MgRhF6,spaceGroup:R-3,id:mp-9927} |
| RD_514045335721_000 | computation | Reference Data From Materials Project: {formula:MgMn3(CuO4)2,spaceGroup:P4_332,id:mp-652548} |
| RD_514086319279_000 | computation | Reference Data From Materials Project: {formula:TlAuCl4,spaceGroup:C2/c,id:mp-28368} |
| RD_514108429566_000 | computation | Reference Data From Materials Project: {formula:Nb3(Bi5Cl9)2,spaceGroup:P3,id:mp-685855} |
| RD_514124677703_000 | computation | Reference Data From Materials Project: {formula:Sb3P2H6C2NO9,spaceGroup:P-1,id:mp-698522} |
| RD_514132905990_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_882404965292_000 and ClusterEnergyAndForces_3atom_Si__TE_882404965292_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_514142560606_000 | computation | Reference Data From Materials Project: {formula:BiO2,spaceGroup:C2/c,id:mp-755137} |
| RD_514162331990_000 | computation | Reference Data From Materials Project: {formula:KMg2As2H31O23,spaceGroup:P-1,id:mp-697255} |
| RD_514169563589_000 | computation | Reference Data From Materials Project: {formula:Ba2CaUO6,spaceGroup:P2_1/c,id:mp-557448} |
| RD_514174710022_000 | computation | Reference Data From Materials Project: {formula:GaCo,spaceGroup:Pm-3m,id:mp-1121} |
| RD_514189738070_000 | computation | Reference Data From Materials Project: {formula:CuBi,spaceGroup:P6_3/mmc,id:mp-569792} |
| RD_514194324670_000 | computation | Reference Data From Materials Project: {formula:LaTlAu2,spaceGroup:Fm-3m,id:mp-867814} |
| RD_514227028381_000 | computation | Reference Data From Materials Project: {formula:Rb6Si2O7,spaceGroup:P2_1/c,id:mp-18483} |
| RD_514228208427_000 | computation | Reference Data From Materials Project: {formula:Ag2GePbS4,spaceGroup:C2cm,id:mp-861942} |
| RD_514231727910_000 | computation | Reference Data From Materials Project: {formula:KMnPH2O5,spaceGroup:P2_1mn,id:mp-25048} |
| RD_514241286499_000 | computation | Reference Data From Materials Project: {formula:LaZnRh,spaceGroup:Pmnb,id:mp-570525} |
| RD_514244162578_000 | computation | Reference Data From Materials Project: {formula:GdTe,spaceGroup:Fm-3m,id:mp-574283} |
| RD_514264043296_000 | computation | Reference Data From Materials Project: {formula:TeH21C7(NCl2)3,spaceGroup:P2_1/c,id:mp-600198} |
| RD_514264877210_000 | computation | Reference Data From Materials Project: {formula:NaAg2,spaceGroup:Fd-3m,id:mp-30352} |
| RD_514272723278_000 | computation | PdY in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_514296028454_000 | computation | Reference Data From Materials Project: {formula:Cr3GeN,spaceGroup:P-42_1m,id:mp-637918} |
| RD_514296840680_000 | computation | Reference Data From Materials Project: {formula:Ba2V2O7,spaceGroup:P-1,id:mp-19474} |
| RD_514308919134_000 | computation | Reference Data From Materials Project: {formula:Sr(BO2)2,spaceGroup:Pbna,id:mp-9749} |
| RD_514323724472_000 | computation | Reference Data From Materials Project: {formula:HfFeO3,spaceGroup:Pbnm,id:mp-769675} |
| RD_514331496899_000 | computation | Reference Data From Materials Project: {formula:Ce2PbS4,spaceGroup:I-42d,id:mp-675925} |
| RD_514336438860_000 | computation | SZn 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_514348631564_000 | computation | Reference Data From Materials Project: {formula:GdB6,spaceGroup:Pm-3m,id:mp-22266} |
| RD_514384988573_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Co3(NiO8)2,spaceGroup:Cm,id:mp-763597} |
| RD_514388878594_000 | computation | Reference Data From Materials Project: {formula:RbSbO2,spaceGroup:C2/c,id:mp-10418} |
| RD_514389876845_000 | computation | Reference Data From Materials Project: {formula:LiVP4O13,spaceGroup:P1,id:mp-32468} |
| RD_514405144462_000 | computation | Reference Data From Materials Project: {formula:YbPmZn2,spaceGroup:Fm-3m,id:mp-865920} |
| RD_514419768380_000 | computation | Reference Data From Materials Project: {formula:TbCuSe2,spaceGroup:P2_1/c,id:mp-12984} |
| RD_514425620921_000 | computation | Reference Data From Materials Project: {formula:Sr2NbInO6,spaceGroup:P2_1/c,id:mp-20222} |
| RD_514426177089_000 | computation | Reference Data From Materials Project: {formula:CaH8(ClO2)2,spaceGroup:P2_1/c,id:mp-24384} |
| RD_514453323575_000 | computation | Reference Data From Materials Project: {formula:ZnB8(H2N)4,spaceGroup:P4_2/nmc,id:mp-720897} |
| RD_514458634506_000 | computation | Reference Data From Materials Project: {formula:RbUP2H8O11,spaceGroup:P2_1/c,id:mp-707517} |
| RD_514474805095_000 | computation | Reference Data From Materials Project: {formula:K2TaCl6,spaceGroup:Fm-3m,id:mp-31363} |
| RD_514486049333_000 | computation | Reference Data From Materials Project: {formula:Sm10S14O,spaceGroup:I4_1/acd,id:mp-560711} |
| RD_514492889848_000 | computation | Reference Data From Materials Project: {formula:V4Zn5,spaceGroup:I4/mmm,id:mp-30883} |
| RD_514500217278_000 | computation | Reference Data From Materials Project: {formula:Fe2CoO6,spaceGroup:C2,id:mp-772739} |
| RD_514514194528_000 | computation | Reference Data From Materials Project: {formula:Nb2C,spaceGroup:P-3m1,id:mp-2318} |
| RD_514530959289_000 | computation | Reference Data From Materials Project: {formula:HoMgTl2,spaceGroup:Fm-3m,id:mp-864747} |
| RD_514548845545_000 | computation | Reference Data From Materials Project: {formula:Zn2P2H12O11,spaceGroup:P-1,id:mp-696085} |
| RD_514548957470_000 | computation | OV in AFLOW crystal prototype A5B2_oP28_62_5c_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_514585974014_000 | computation | Reference Data From Materials Project: {formula:Er3Fe5O12,spaceGroup:Ia-3d,id:mp-566912} |
| RD_514618047497_000 | computation | Reference Data From Materials Project: {formula:Al10V,spaceGroup:Fd-3m,id:mp-16722} |
| RD_514624719196_000 | computation | Reference Data From Materials Project: {formula:Ba2SrIrO6,spaceGroup:Fm-3m,id:mp-9115} |
| RD_514629261993_000 | computation | Reference Data From Materials Project: {formula:Lu(HO)3,spaceGroup:P1,id:mp-676145} |
| RD_514638304125_000 | computation | Reference Data From Materials Project: {formula:Ta6Co16Si7,spaceGroup:Fm-3m,id:mp-570661} |
| RD_514661634979_000 | computation | Reference Data From Materials Project: {formula:Na10U8W5O44,spaceGroup:C2/c,id:mp-581956} |
| RD_514678388288_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_514679578518_000 | computation | Reference Data From Materials Project: {formula:Mn2O3F,spaceGroup:P2_1/c,id:mp-780038} |
| RD_514684190264_000 | computation | Reference Data From Materials Project: {formula:Sc2C3,spaceGroup:I-43d,id:mp-16296} |
| RD_514699533999_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:Pm,id:mp-763205} |
| RD_514709572407_000 | computation | Reference Data From Materials Project: {formula:Li2TiV3O8,spaceGroup:P2_12_12_1,id:mp-775564} |
| RD_514717009667_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Fdd2,id:mp-763758} |
| RD_514764524046_000 | computation | Reference Data From Materials Project: {formula:CuS,spaceGroup:F-43m,id:mp-760381} |
| RD_514769064814_000 | computation | Reference Data From Materials Project: {formula:CsCoH24(SO10)2,spaceGroup:Pa3,id:mp-850504} |
| RD_514774415290_000 | computation | Reference Data From Materials Project: {formula:Na2VO3,spaceGroup:C2/m,id:mp-764060} |
| RD_514774705130_000 | computation | Reference Data From Materials Project: {formula:LiVF6,spaceGroup:P312,id:mp-766917} |
| RD_514782014375_000 | computation | Reference Data From Materials Project: {formula:Li7Ti12O24,spaceGroup:Pm,id:mp-38468} |
| RD_514784255102_000 | computation | Reference Data From Materials Project: {formula:LiVSi3O8,spaceGroup:P-1,id:mp-767324} |
| RD_514796662412_000 | computation | Reference Data From Materials Project: {formula:Fe3H6C6(N3Cl4)2,spaceGroup:P-3,id:mp-634187} |
| RD_514802277599_000 | computation | Reference Data From Materials Project: {formula:Mg4N6O19,spaceGroup:P3,id:mp-779162} |
| RD_514823780068_000 | computation | Reference Data From Materials Project: {formula:Bi2Pd3S2,spaceGroup:I2_13,id:mp-23012} |
| RD_514835595982_000 | computation | Reference Data From Materials Project: {formula:HoSbPt,spaceGroup:F-43m,id:mp-16376} |
| RD_514843703886_000 | computation | Reference Data From Materials Project: {formula:Tl3SbS4,spaceGroup:P-1,id:mp-8378} |
| RD_514846385455_000 | computation | Reference Data From Materials Project: {formula:Li2Sn3(P2O7)2,spaceGroup:P2_1/c,id:mp-757884} |
| RD_514873354606_000 | computation | Reference Data From Materials Project: {formula:Ga2HgSe4,spaceGroup:I-4,id:mp-4730} |
| RD_514887549706_000 | computation | Reference Data From Materials Project: {formula:Na7(WO3)13,spaceGroup:P1,id:mp-764297} |
| RD_514893855157_000 | computation | Reference Data From Materials Project: {formula:Pr2MgGe2,spaceGroup:P4/mbm,id:mp-21350} |
| RD_514904117235_000 | computation | Reference Data From Materials Project: {formula:LiTi(Si2O5)2,spaceGroup:P2/c,id:mp-757716} |
| RD_514941715601_000 | computation | NTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_514949382575_000 | computation | Reference Data From Materials Project: {formula:Ba3(GaS3)2,spaceGroup:C2/c,id:mp-29302} |
| RD_514970191601_000 | computation | Reference Data From Materials Project: {formula:LiSnP2O7,spaceGroup:P-1,id:mp-759068} |
| RD_514992621385_000 | computation | Reference Data From Materials Project: {formula:K2NaAlF6,spaceGroup:Fm-3m,id:mp-6586} |
| RD_514997508206_000 | computation | Reference Data From Materials Project: {formula:TmIr2,spaceGroup:Fd-3m,id:mp-30743} |
| RD_515009832430_000 | computation | Reference Data From Materials Project: {formula:Pr3Ga,spaceGroup:Pm-3m,id:mp-11406} |
| RD_515012794167_000 | computation | Reference Data From Materials Project: {formula:SnS2,spaceGroup:P-3m1,id:mp-1170} |
| RD_515038086797_000 | computation | Reference Data From Materials Project: {formula:LiLa7(CuO7)2,spaceGroup:C2/m,id:mp-775959} |
| RD_515039236199_000 | computation | Reference Data From Materials Project: {formula:BaNiO2,spaceGroup:Ccmm,id:mp-18943} |
| RD_515047127676_000 | computation | Reference Data From Materials Project: {formula:Li4FeO3,spaceGroup:Cc,id:mp-761358} |
| RD_515055552593_000 | computation | Reference Data From Materials Project: {formula:Pr3Al,spaceGroup:Pm-3m,id:mp-2093} |
| RD_515056550166_000 | computation | Reference Data From Materials Project: {formula:Yb4Mg4Fe3H22,spaceGroup:P-43m,id:mp-643071} |
| RD_515058710762_000 | computation | Bi in AFLOW crystal prototype A_oC16_64_df. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_515074993454_000 | computation | PtV in AFLOW crystal prototype A2B_oI6_71_e_a (MoPt2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_515075209725_000 | computation | Reference Data From Materials Project: {formula:YbCsZnSe3,spaceGroup:Cmcm,id:mp-573935} |
| RD_515085186048_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ca, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-132) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_515089940703_000 | computation | Reference Data From Materials Project: {formula:CF4,spaceGroup:C2/c,id:mp-1167} |
| RD_515113374729_000 | computation | Reference Data From Materials Project: {formula:NbAgO2,spaceGroup:Cmmm,id:mp-675095} |
| RD_515134290364_000 | computation | Reference Data From Materials Project: {formula:BaIn2Rh,spaceGroup:Cmcm,id:mp-11078} |
| RD_515135596987_000 | computation | Reference Data From Materials Project: {formula:Na2Nb4O11,spaceGroup:R-3c,id:mp-540706} |
| RD_515157189614_000 | computation | Reference Data From Materials Project: {formula:Sr2CaI6,spaceGroup:P321,id:mp-756238} |
| RD_515162138099_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:Fddd,id:mp-764322} |
| RD_515177364895_000 | computation | Reference Data From Materials Project: {formula:Rb6O,spaceGroup:P6_3/m,id:mp-540855} |
| RD_515185595939_000 | computation | Reference Data From Materials Project: {formula:RbTh3F13,spaceGroup:P2_1ma,id:mp-866684} |
| RD_515185646905_000 | computation | FePt 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_515197762624_000 | computation | Reference Data From Materials Project: {formula:TmSb,spaceGroup:Fm-3m,id:mp-2520} |
| RD_515208879177_000 | computation | Reference Data From Materials Project: {formula:Sb6O5F8,spaceGroup:P2_1/c,id:mp-760332} |
| RD_515217265247_000 | computation | Reference Data From Materials Project: {formula:Mn2O3F,spaceGroup:C2/m,id:mp-764099} |
| RD_515247403540_000 | computation | Reference Data From Materials Project: {formula:Ti2C,spaceGroup:Fd-3m,id:mp-10721} |
| RD_515254137657_000 | computation | Reference Data From Materials Project: {formula:CaO,spaceGroup:P6_3/mmc,id:mp-545512} |
| RD_515271603905_000 | computation | Reference Data From Materials Project: {formula:EuK(PO3)4,spaceGroup:P2_1,id:mp-560292} |
| RD_515294602609_000 | computation | Reference Data From Materials Project: {formula:K5FeO4,spaceGroup:Pcab,id:mp-19684} |
| RD_515301633799_000 | computation | Reference Data From Materials Project: {formula:Eu3LiSiCl3O4,spaceGroup:Pnmb,id:mp-679929} |
| RD_515326114287_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Co2Sn3O16,spaceGroup:Cm,id:mp-776866} |
| RD_515345534960_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Fe3Te3O16,spaceGroup:P1,id:mp-775397} |
| RD_515373743616_000 | computation | Reference Data From Materials Project: {formula:Er3Si3Ni,spaceGroup:C2/m,id:mp-569818} |
| RD_515380763980_000 | computation | Reference Data From Materials Project: {formula:Sr2YSbO6,spaceGroup:Fm-3m,id:mp-6110} |
| RD_515433632309_000 | computation | Reference Data From Materials Project: {formula:Sr5U5O19,spaceGroup:Cm,id:mp-766077} |
| RD_515441534915_000 | computation | Reference Data From Materials Project: {formula:HoCo(BO2)5,spaceGroup:P2_1/c,id:mp-19465} |
| RD_515451022514_000 | computation | Reference Data From Materials Project: {formula:NaTl2Bi,spaceGroup:Fm-3m,id:mp-865145} |
| RD_515459096743_000 | computation | Reference Data From Materials Project: {formula:Li2Co3(SiO4)2,spaceGroup:P1,id:mp-763462} |
| RD_515460658686_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:Pb2_1a,id:mp-767747} |
| RD_515462798046_000 | computation | Reference Data From Materials Project: {formula:H7NO6,spaceGroup:P1,id:mp-626112} |
| RD_515502217871_000 | computation | Reference Data From Materials Project: {formula:LiTi(PO3)4,spaceGroup:Pbcn,id:mp-26113} |
| RD_515514156762_000 | computation | Reference Data From Materials Project: {formula:Ba17Dy16Zn8Pt4O57,spaceGroup:I4/m,id:mp-556377} |
| RD_515517067706_000 | computation | Reference Data From Materials Project: {formula:ThCdPt2,spaceGroup:Fm-3m,id:mp-861644} |
| RD_515519487237_000 | computation | Reference Data From Materials Project: {formula:Sr(NiP)2,spaceGroup:Immm,id:mp-29167} |
| RD_515527022368_000 | computation | FePt 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_515557522241_000 | computation | Reference Data From Materials Project: {formula:TmPt2,spaceGroup:Fd-3m,id:mp-571271} |
| RD_515568377840_000 | computation | Reference Data From Materials Project: {formula:PaGe3,spaceGroup:Pm-3m,id:mp-862816} |
| RD_515576275173_000 | computation | Reference Data From Materials Project: {formula:CaSm2O4,spaceGroup:Fd-3m,id:mp-754240} |
| RD_515594586933_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_515630487629_000 | computation | Reference Data From Materials Project: {formula:Li2CoSiO4,spaceGroup:Pca2_1,id:mp-772320} |
| RD_515647882934_000 | computation | Reference Data From Materials Project: {formula:NaV6O11,spaceGroup:Cmc2_1,id:mp-567072} |
| RD_515695137328_000 | computation | Ta in AFLOW crystal prototype A_tP22_81_g5h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_515698665052_000 | computation | Reference Data From Materials Project: {formula:U(WC)4,spaceGroup:P4/m,id:mp-672676} |
| RD_515708532505_000 | computation | Reference Data From Materials Project: {formula:V5(PbO6)2,spaceGroup:P2/c,id:mp-25788} |
| RD_515708742758_000 | computation | Reference Data From Materials Project: {formula:Fe10O11F9,spaceGroup:P1,id:mp-780793} |
| RD_515712956881_000 | computation | Reference Data From Materials Project: {formula:CuClF10,spaceGroup:P2_1/c,id:mp-29279} |
| RD_515720689523_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571091} |
| RD_515720895777_000 | computation | Reference Data From Materials Project: {formula:HfAg2S3,spaceGroup:Cmce,id:mp-28941} |
| RD_515724197412_000 | computation | Reference Data From Materials Project: {formula:SrAs3,spaceGroup:C2/m,id:mp-9907} |
| RD_515734469988_000 | computation | TeZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_515738742197_000 | computation | Reference Data From Materials Project: {formula:TiSbRu,spaceGroup:F-43m,id:mp-31458} |
| RD_515739358508_000 | computation | Reference Data From Materials Project: {formula:Rb2Se,spaceGroup:Fm-3m,id:mp-11327} |
| RD_515754782773_000 | computation | Reference Data From Materials Project: {formula:Co2OF3,spaceGroup:Cmcm,id:mp-764674} |
| RD_515758442477_000 | computation | Reference Data From Materials Project: {formula:SrCu(TeO3)2,spaceGroup:P4_132,id:mp-557970} |
| RD_515814402010_000 | computation | Reference Data From Materials Project: {formula:SmSF,spaceGroup:P4/nmm,id:mp-3931} |
| RD_515830398400_000 | computation | Reference Data From Materials Project: {formula:K2Cu(PO3)4,spaceGroup:Cc,id:mp-6598} |
| RD_515844943434_000 | computation | Reference Data From Materials Project: {formula:Pr3InSe6,spaceGroup:Pmnn,id:mp-21575} |
| RD_515846928826_000 | computation | Reference Data From Materials Project: {formula:CS3N4,spaceGroup:P2_1/c,id:mp-28390} |
| RD_515850452436_000 | computation | Reference Data From Materials Project: {formula:LiZn,spaceGroup:Fd-3m,id:mp-1934} |
| RD_515857039150_000 | computation | Reference Data From Materials Project: {formula:Cs2Pd3S4,spaceGroup:Fmmm,id:mp-510268} |
| RD_515879823600_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_746421904649_000 and ClusterEnergyAndForces_3atom_Si__TE_746421904649_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_515889350357_000 | computation | Reference Data From Materials Project: {formula:Mg(PtO2)3,spaceGroup:Cmmm,id:mp-8208} |
| RD_515892653034_000 | computation | Reference Data From Materials Project: {formula:CeBPd3,spaceGroup:Pm-3m,id:mp-19948} |
| RD_515897403625_000 | computation | U in AFLOW crystal prototype A_oC4_63_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_515900587279_000 | computation | Reference Data From Materials Project: {formula:Gd(SiRu)2,spaceGroup:I4/mmm,id:mp-569302} |
| RD_515902756641_000 | computation | Reference Data From Materials Project: {formula:Li6CuF8,spaceGroup:Fm-3m,id:mp-753139} |
| RD_515924981501_000 | computation | Reference Data From Materials Project: {formula:H3CSN2,spaceGroup:C2/c,id:mp-706559} |
| RD_515947603363_000 | computation | Reference Data From Materials Project: {formula:La3Al11,spaceGroup:Immm,id:mp-16505} |
| RD_515948264888_000 | computation | La 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_515967900102_000 | computation | Reference Data From Materials Project: {formula:K2H4Pd,spaceGroup:I4/mmm,id:mp-643257} |
| RD_515975483275_000 | computation | Reference Data From Materials Project: {formula:Li2VNiO4,spaceGroup:P2/m,id:mp-771664} |
| RD_515979244836_000 | computation | Reference Data From Materials Project: {formula:La5Sn3I,spaceGroup:P6_3/mcm,id:mp-30211} |
| RD_516010620581_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(PO4)3,spaceGroup:C2/m,id:mp-31779} |
| RD_516020085426_000 | computation | Reference Data From Materials Project: {formula:TmGaRh2,spaceGroup:Fm-3m,id:mp-865195} |
| RD_516032187506_000 | computation | Reference Data From Materials Project: {formula:LiFeSi3O8,spaceGroup:C2/c,id:mp-765881} |
| RD_516036482103_000 | computation | Reference Data From Materials Project: {formula:Ca3Mn2O7,spaceGroup:I4/mmm,id:mp-19124} |
| RD_516045772983_000 | computation | Reference Data From Materials Project: {formula:Sm4Si2S3O7,spaceGroup:I4_1/amd,id:mp-6671} |
| RD_516046701146_000 | computation | Reference Data From Materials Project: {formula:CoRuH16N10ClO10,spaceGroup:P2_1/c,id:mp-744774} |
| RD_516059997608_000 | computation | Reference Data From Materials Project: {formula:LiCdPd2,spaceGroup:Fm-3m,id:mp-867924} |
| RD_516063302550_000 | computation | Reference Data From Materials Project: {formula:Ge2S3I2,spaceGroup:P-3,id:mp-27928} |
| RD_516064937660_000 | computation | Reference Data From Materials Project: {formula:Li2RhO3,spaceGroup:C2/m,id:mp-754870} |
| RD_516079771389_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_516083778348_000 | computation | Reference Data From Materials Project: {formula:Li4AlCr3O8,spaceGroup:R-3m,id:mp-770341} |
| RD_516088561957_000 | computation | Reference Data From Materials Project: {formula:K2Si6GeO15,spaceGroup:Cc,id:mp-18460} |
| RD_516094401945_000 | computation | FeO in AFLOW crystal prototype A2B3_oP40_33_4a_6a (kappa-alumina). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_516104710011_000 | computation | Be in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_516131107531_000 | computation | Reference Data From Materials Project: {formula:Co3(PO4)2,spaceGroup:P2_1/c,id:mp-764887} |
| RD_516133735730_000 | computation | OSi in AFLOW crystal prototype A2B_tI96_141_cehi_gh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_516134347406_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3Cr3O12,spaceGroup:P2/m,id:mp-850956} |
| RD_516164421974_000 | computation | Reference Data From Materials Project: {formula:BiMoRh,spaceGroup:F-43m,id:mp-631482} |
| RD_516167051137_000 | computation | Reference Data From Materials Project: {formula:K2Nb4Fe2O13,spaceGroup:C2/m,id:mp-504983} |
| RD_516173081037_000 | computation | Reference Data From Materials Project: {formula:Ti3Mn3(TeO8)2,spaceGroup:Cm,id:mp-775054} |
| RD_516186084890_000 | computation | Reference Data From Materials Project: {formula:V,spaceGroup:Fm-3m,id:mp-8632} |
| RD_516268650423_000 | computation | BeO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_516303516651_000 | computation | Reference Data From Materials Project: {formula:Li3Co(NiO2)4,spaceGroup:C2/m,id:mp-771785} |
| RD_516341192468_000 | computation | Reference Data From Materials Project: {formula:CoAs3,spaceGroup:Im3,id:mp-452} |
| RD_516343774659_000 | computation | Reference Data From Materials Project: {formula:Y3Ga5O12,spaceGroup:Ia-3d,id:mp-5444} |
| RD_516343854534_000 | computation | Reference Data From Materials Project: {formula:CaSi2NiO6,spaceGroup:C2/c,id:mp-19220} |
| RD_516348598703_000 | computation | Reference Data From Materials Project: {formula:Ti2NiP5,spaceGroup:Pmnb,id:mp-505081} |
| RD_516355737934_000 | computation | Reference Data From Materials Project: {formula:Cs2MoSe4,spaceGroup:Pnma,id:mp-866654} |
| RD_516372002681_000 | computation | Reference Data From Materials Project: {formula:Li4Nb3Fe3(NiO8)2,spaceGroup:Cm,id:mp-775068} |
| RD_516372135343_000 | computation | Reference Data From Materials Project: {formula:LaNiSnH,spaceGroup:Pmnb,id:mp-510577} |
| RD_516373550340_000 | computation | Reference Data From Materials Project: {formula:Rb5NO5,spaceGroup:Pm,id:mp-677516} |
| RD_516380697960_000 | computation | Reference Data From Materials Project: {formula:K5CuSb2,spaceGroup:R-3m,id:mp-27999} |
| RD_516391525253_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_516392939017_000 | computation | Reference Data From Materials Project: {formula:MnAgO4,spaceGroup:P2_1/c,id:mp-609092} |
| RD_516407441518_000 | computation | Reference Data From Materials Project: {formula:Ba3AlF9,spaceGroup:Pn2b,id:mp-555438} |
| RD_516414471198_000 | computation | Reference Data From Materials Project: {formula:BaYAgTe3,spaceGroup:Cmcm,id:mp-10337} |
| RD_516441535413_000 | computation | Reference Data From Materials Project: {formula:Nd5Si4,spaceGroup:Pnam,id:mp-640791} |
| RD_516463598387_000 | computation | Reference Data From Materials Project: {formula:Rb3Nb20O34,spaceGroup:Pm,id:mp-760837} |
| RD_516470253170_000 | computation | Reference Data From Materials Project: {formula:NaLa2RuO6,spaceGroup:P2_1/c,id:mp-6389} |
| RD_516483847917_000 | computation | Reference Data From Materials Project: {formula:Cu10Sn3,spaceGroup:P-31m,id:mp-569339} |
| RD_516519460537_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_516526823257_000 | computation | Reference Data From Materials Project: {formula:Mg3Sc,spaceGroup:P6_3/mmc,id:mp-864937} |
| RD_516529199011_000 | computation | Reference Data From Materials Project: {formula:Nd2SnS5,spaceGroup:Pmcb,id:mp-555750} |
| RD_516534498173_000 | computation | Reference Data From Materials Project: {formula:Li3V3O5F3,spaceGroup:Cm,id:mp-765861} |
| RD_516544357483_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2P4H6O17,spaceGroup:P-1,id:mp-780897} |
| RD_516552263136_000 | computation | Reference Data From Materials Project: {formula:LuInAg2,spaceGroup:Fm-3m,id:mp-865848} |
| RD_516553395951_000 | computation | Reference Data From Materials Project: {formula:PuBi,spaceGroup:Fm-3m,id:mp-22879} |
| RD_516574133771_000 | computation | Reference Data From Materials Project: {formula:BeAu,spaceGroup:P2_13,id:mp-30365} |
| RD_516578116590_000 | computation | Reference Data From Materials Project: {formula:La3U(ClO2)3,spaceGroup:P6_3/m,id:mp-554303} |
| RD_516591786859_000 | computation | Reference Data From Materials Project: {formula:ScSb,spaceGroup:Fm-3m,id:mp-549} |
| RD_516614223839_000 | computation | Reference Data From Materials Project: {formula:Sr(InTe2)2,spaceGroup:Cccm,id:mp-20397} |
| RD_516631948308_000 | computation | Reference Data From Materials Project: {formula:HgPSe3,spaceGroup:C2/c,id:mp-7293} |
| RD_516633823545_000 | computation | Reference Data From Materials Project: {formula:Ba3AlF9,spaceGroup:Pmnb,id:mp-556863} |
| RD_516643526990_000 | computation | Reference Data From Materials Project: {formula:YbZn11,spaceGroup:I4_1/amd,id:mp-864767} |
| RD_516678522269_000 | computation | Reference Data From Materials Project: {formula:Be2NiRh,spaceGroup:Fm-3m,id:mp-864895} |
| RD_516686733618_000 | computation | Reference Data From Materials Project: {formula:Ba3Cu2(ClO2)2,spaceGroup:Pmmb,id:mp-559757} |
| RD_516700780048_000 | computation | Reference Data From Materials Project: {formula:Yb5Si3SO12,spaceGroup:P6_3/m,id:mp-17648} |
| RD_516721366916_000 | computation | Reference Data From Materials Project: {formula:Sb8Te3,spaceGroup:R-3m,id:mp-12826} |
| RD_516724138695_000 | computation | Reference Data From Materials Project: {formula:SbAs2Cl13,spaceGroup:Ccm2_1,id:mp-27786} |
| RD_516738580498_000 | computation | ClCs in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_516743936258_000 | computation | Reference Data From Materials Project: {formula:Tb2C3,spaceGroup:I-43d,id:mp-7024} |
| RD_516755741783_000 | computation | Reference Data From Materials Project: {formula:Sr2CdPb,spaceGroup:Fm-3m,id:mp-862721} |
| RD_516761738907_000 | computation | Reference Data From Materials Project: {formula:NdPPd,spaceGroup:P6_3/mmc,id:mp-3570} |
| RD_516765108644_000 | computation | CoTi 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_516769116910_000 | computation | Reference Data From Materials Project: {formula:Y2CuO4,spaceGroup:Cmce,id:mp-755924} |
| RD_516774407276_000 | computation | Reference Data From Materials Project: {formula:Ni4P7O24,spaceGroup:P-1,id:mp-504245} |
| RD_516774632600_000 | computation | Reference Data From Materials Project: {formula:TbHg,spaceGroup:Pm-3m,id:mp-2054} |
| RD_516776064021_000 | computation | Reference Data From Materials Project: {formula:LiScAu2,spaceGroup:Fm-3m,id:mp-862815} |
| RD_516777869936_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_516781668804_000 | computation | Reference Data From Materials Project: {formula:Sm3AlN,spaceGroup:Pm-3m,id:mp-10674} |
| RD_516782269422_000 | computation | Reference Data From Materials Project: {formula:Nd2CuO4,spaceGroup:I4/mmm,id:mp-4158} |
| RD_516796055775_000 | computation | Reference Data From Materials Project: {formula:SrAg5,spaceGroup:P6/mmm,id:mp-2410} |
| RD_516798797432_000 | computation | Reference Data From Materials Project: {formula:ThAs,spaceGroup:Fm-3m,id:mp-1753} |
| RD_516807078700_000 | computation | Reference Data From Materials Project: {formula:Na2CrCSO7,spaceGroup:P2_1/m,id:mp-773178} |
| RD_516834975882_000 | computation | Reference Data From Materials Project: {formula:GeI4,spaceGroup:Pa3,id:mp-23266} |
| RD_516835046503_000 | computation | Reference Data From Materials Project: {formula:Nd2CuO4,spaceGroup:I4/mmm,id:mp-21376} |
| RD_516862793621_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:P-43m,id:mp-546202} |
| RD_516864171046_000 | computation | Reference Data From Materials Project: {formula:Li3AlFeO5,spaceGroup:P2_1nb,id:mp-770691} |
| RD_516880352699_000 | computation | Reference Data From Materials Project: {formula:Rb3BiO3,spaceGroup:P2_13,id:mp-29525} |
| RD_516886858509_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_581394744375_000 and ClusterEnergyAndForces_6atom_Si__TE_581394744375_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_516887393519_000 | computation | Reference Data From Materials Project: {formula:Rb2Hg2PdCl8,spaceGroup:C2/m,id:mp-568252} |
| RD_516889591452_000 | computation | Reference Data From Materials Project: {formula:KNb2Se,spaceGroup:Fm-3m,id:mp-631304} |
| RD_516899543445_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P3_221,id:mp-3955} |
| RD_516913922466_000 | computation | Reference Data From Materials Project: {formula:ZrTiF6,spaceGroup:Fm-3m,id:mp-16548} |
| RD_516951264395_000 | computation | Reference Data From Materials Project: {formula:Na2UO4,spaceGroup:I4/mmm,id:mp-7725} |
| RD_516952733469_000 | computation | Reference Data From Materials Project: {formula:MgTi2O4,spaceGroup:Fd-3m,id:mp-27872} |
| RD_516958039897_000 | computation | Reference Data From Materials Project: {formula:Sc2Se3,spaceGroup:C2/c,id:mp-684690} |
| RD_516961410723_000 | computation | Reference Data From Materials Project: {formula:PrH(SeO3)2,spaceGroup:Pbc2_1,id:mp-733581} |
| RD_516961943271_000 | computation | ClK 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_516976529321_000 | computation | Reference Data From Materials Project: {formula:Ba(CoAs)2,spaceGroup:I4/mmm,id:mp-20563} |
| RD_517019110352_000 | computation | Reference Data From Materials Project: {formula:Rb3Mo15Se17,spaceGroup:P6_3/m,id:mp-28539} |
| RD_517033417746_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_517039416554_000 | computation | Reference Data From Materials Project: {formula:LiP5WO15,spaceGroup:P2_1/c,id:mp-773952} |
| RD_517055916973_000 | computation | Reference Data From Materials Project: {formula:Li3Sn2(PO4)3,spaceGroup:P2_1/c,id:mp-757899} |
| RD_517072592733_000 | computation | Reference Data From Materials Project: {formula:VCoO4,spaceGroup:Cmcm,id:mp-771484} |
| RD_517091183852_000 | computation | Reference Data From Materials Project: {formula:K4BaU3O12,spaceGroup:Im-3m,id:mp-19965} |
| RD_517113975736_000 | computation | Reference Data From Materials Project: {formula:Tl(CuS)2,spaceGroup:I4/mmm,id:mp-8676} |
| RD_517116491771_000 | computation | Reference Data From Materials Project: {formula:Ca4TiN4,spaceGroup:P-1,id:mp-568469} |
| RD_517171373473_000 | computation | Reference Data From Materials Project: {formula:Na2Nb3O6,spaceGroup:P-31c,id:mp-867955} |
| RD_517184933222_000 | computation | Reference Data From Materials Project: {formula:ScNiP,spaceGroup:F-43m,id:mp-961675} |
| RD_517192319276_000 | computation | Reference Data From Materials Project: {formula:SnS2,spaceGroup:P6_3mc,id:mp-9984} |
| RD_517200664192_000 | computation | Reference Data From Materials Project: {formula:KNdTe4,spaceGroup:P4/nbm,id:mp-11010} |
| RD_517204591804_000 | computation | Reference Data From Materials Project: {formula:Be2CoNi,spaceGroup:Fm-3m,id:mp-867271} |
| RD_517207310519_000 | computation | Reference Data From Materials Project: {formula:Mn5CuO12,spaceGroup:C2/m,id:mp-773237} |
| RD_517216604323_000 | computation | Reference Data From Materials Project: {formula:LiV2O2F3,spaceGroup:Cmcm,id:mp-765853} |
| RD_517222486642_000 | computation | Reference Data From Materials Project: {formula:NaCo3As3(HO6)2,spaceGroup:C2/c,id:mp-541479} |
| RD_517243039410_000 | computation | Reference Data From Materials Project: {formula:La11V4O26,spaceGroup:P-1,id:mp-505265} |
| RD_517255214746_000 | computation | Reference Data From Materials Project: {formula:Li2MgSi4(CuO6)2,spaceGroup:P-1,id:mp-773087} |
| RD_517295693331_000 | computation | Reference Data From Materials Project: {formula:NdSnPt,spaceGroup:Pmnb,id:mp-20347} |
| RD_517296137722_000 | computation | Reference Data From Materials Project: {formula:Li4P5HO15,spaceGroup:P-1,id:mp-765567} |
| RD_517315506309_000 | computation | Reference Data From Materials Project: {formula:GdPd3,spaceGroup:Pm-3m,id:mp-21427} |
| RD_517331427292_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P2_1/c,id:mp-697744} |
| RD_517348798938_000 | computation | Reference Data From Materials Project: {formula:RbAg2SbS4,spaceGroup:P3_221,id:mp-17756} |
| RD_517349137711_000 | computation | Reference Data From Materials Project: {formula:LiMo8(P2O11)4,spaceGroup:P-1,id:mp-504181} |
| RD_517365786693_000 | computation | Reference Data From Materials Project: {formula:Hf3Sb,spaceGroup:I-4,id:mp-15964} |
| RD_517368067338_000 | computation | Reference Data From Materials Project: {formula:FeH12C2N2F5,spaceGroup:Pmnb,id:mp-565741} |
| RD_517379403341_000 | computation | Reference Data From Materials Project: {formula:TmNi2Sn,spaceGroup:Fm-3m,id:mp-865974} |
| RD_517393006914_000 | computation | Reference Data From Materials Project: {formula:Ag2INO3,spaceGroup:P2_12_12_1,id:mp-557396} |
| RD_517395353713_000 | computation | Reference Data From Materials Project: {formula:Cs2AgAuCl6,spaceGroup:I4/mmm,id:mp-567776} |
| RD_517405709336_000 | computation | Reference Data From Materials Project: {formula:Ag15Bi7I40,spaceGroup:Cm,id:mp-685512} |
| RD_517407607754_000 | computation | Reference Data From Materials Project: {formula:SrBPO5,spaceGroup:P3_121,id:mp-6486} |
| RD_517413301037_000 | computation | Reference Data From Materials Project: {formula:SnH2C4O3,spaceGroup:P2_1/c,id:mp-698310} |
| RD_517418763337_000 | computation | Reference Data From Materials Project: {formula:LiVF6,spaceGroup:Fm-3m,id:mp-765966} |
| RD_517426657963_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_517431591356_000 | computation | Ca in AFLOW crystal prototype A_tI2_139_a (In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_517437344295_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Nb2Sn3O16,spaceGroup:Cm,id:mp-762659} |
| RD_517447112497_000 | computation | Reference Data From Materials Project: {formula:La2Ti2SiO9,spaceGroup:C2/m,id:mp-559747} |
| RD_517458443063_000 | computation | Reference Data From Materials Project: {formula:U13O34,spaceGroup:C2mm,id:mp-642328} |
| RD_517474429347_000 | computation | Reference Data From Materials Project: {formula:V4O5F7,spaceGroup:C2,id:mp-764030} |
| RD_517538950267_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3V2Ni3O16,spaceGroup:Cm,id:mp-771520} |
| RD_517553960748_000 | computation | Reference Data From Materials Project: {formula:Li4MnV3O8,spaceGroup:C2/m,id:mp-763955} |
| RD_517564043184_000 | computation | Reference Data From Materials Project: {formula:LiIn(MoO4)2,spaceGroup:P2_1/c,id:mp-619770} |
| RD_517573125285_000 | computation | Reference Data From Materials Project: {formula:BaTeF6,spaceGroup:F2dd,id:mp-556778} |
| RD_517574149305_000 | computation | Reference Data From Materials Project: {formula:NpB2,spaceGroup:P6/mmm,id:mp-1083} |
| RD_517595273900_000 | computation | Reference Data From Materials Project: {formula:Na4Sb2C4SO16,spaceGroup:F222,id:mp-776293} |
| RD_517641364195_000 | computation | Reference Data From Materials Project: {formula:DyS,spaceGroup:Fm-3m,id:mp-2470} |
| RD_517645126544_000 | computation | Reference Data From Materials Project: {formula:GdCd2,spaceGroup:P6/mmm,id:mp-20965} |
| RD_517658464356_000 | computation | Reference Data From Materials Project: {formula:Li4Ge9O20,spaceGroup:C2,id:mp-28016} |
| RD_517665618802_000 | computation | Reference Data From Materials Project: {formula:Hg3AsSe4Br,spaceGroup:P6_3mc,id:mp-567949} |
| RD_517679206267_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:P2_1,id:mp-764526} |
| RD_517700304122_000 | computation | Reference Data From Materials Project: {formula:Y2NiRu,spaceGroup:Fm-3m,id:mp-865641} |
| RD_517736094565_000 | computation | Reference Data From Materials Project: {formula:Y4C7,spaceGroup:P2_1/c,id:mp-9530} |
| RD_517761998800_000 | computation | Reference Data From Materials Project: {formula:Dy(Bi3O5)4,spaceGroup:I23,id:mp-849319} |
| RD_517763867937_000 | computation | Reference Data From Materials Project: {formula:GdAl3(BO3)4,spaceGroup:R32,id:mp-15359} |
| RD_517765639857_000 | computation | Reference Data From Materials Project: {formula:Mn8O13F3,spaceGroup:P1,id:mp-777705} |
| RD_517785173591_000 | computation | Reference Data From Materials Project: {formula:MnH6(SO4)4,spaceGroup:P2_1/c,id:mp-25770} |
| RD_517799481500_000 | computation | OSi in AFLOW crystal prototype A2B_tP96_127_fg2jk2l_jkl. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_517803989060_000 | computation | Reference Data From Materials Project: {formula:Li3MnP2,spaceGroup:P2_122,id:mp-673679} |
| RD_517813194437_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_517838582625_000 | computation | Reference Data From Materials Project: {formula:LiTiVO5,spaceGroup:Cmme,id:mp-771857} |
| RD_517839565023_000 | computation | Reference Data From Materials Project: {formula:Bi2MoO6,spaceGroup:Pb2_1a,id:mp-25708} |
| RD_517870525298_000 | computation | Reference Data From Materials Project: {formula:K4Li5(FeO4)2,spaceGroup:P1,id:mp-763502} |
| RD_517888770766_000 | computation | Reference Data From Materials Project: {formula:Yb2MgIn,spaceGroup:Fm-3m,id:mp-864756} |
| RD_517902934986_000 | computation | Reference Data From Materials Project: {formula:BaYF5,spaceGroup:P-1,id:mp-768355} |
| RD_517903020178_000 | computation | AuCu in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_517903029990_000 | computation | Reference Data From Materials Project: {formula:Cr2CoSe4,spaceGroup:P-1,id:mp-676073} |
| RD_517907308721_000 | computation | Reference Data From Materials Project: {formula:Li2MnP2O7,spaceGroup:Ibmm,id:mp-761564} |
| RD_517919617500_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2P2(CO7)2,spaceGroup:P1,id:mp-776052} |
| RD_517955199252_000 | computation | Reference Data From Materials Project: {formula:HoFe3,spaceGroup:R-3m,id:mp-30634} |
| RD_517974223594_000 | computation | Reference Data From Materials Project: {formula:YbCuAs2,spaceGroup:P4/nmm,id:mp-542132} |
| RD_517983430831_000 | computation | Reference Data From Materials Project: {formula:Na7AlSn11(PO4)18,spaceGroup:P1,id:mp-686729} |
| RD_517985436668_000 | computation | Reference Data From Materials Project: {formula:FeSb,spaceGroup:P6_3/mmc,id:mp-2619} |
| RD_517986965343_000 | computation | Reference Data From Materials Project: {formula:Mg3ZnC,spaceGroup:Pm-3m,id:mp-10185} |
| RD_517992969771_000 | computation | Reference Data From Materials Project: {formula:TiAsRh,spaceGroup:Pmnb,id:mp-505540} |
| RD_517994590928_000 | computation | Reference Data From Materials Project: {formula:Li2VCrP2(HO5)2,spaceGroup:P-1,id:mp-765060} |
| RD_517996295305_000 | computation | Reference Data From Materials Project: {formula:SrTh2Se5,spaceGroup:P2_1/c,id:mp-17282} |
| RD_518021120499_000 | computation | Reference Data From Materials Project: {formula:Zn13Sb10,spaceGroup:P-1,id:mp-570748} |
| RD_518026965773_000 | computation | Reference Data From Materials Project: {formula:Na3Ce5Cl18,spaceGroup:P-6,id:mp-675238} |
| RD_518048628370_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764517} |
| RD_518095565759_000 | computation | Reference Data From Materials Project: {formula:Rb2PuCl6,spaceGroup:P6_3mc,id:mp-29336} |
| RD_518124352173_000 | computation | Reference Data From Materials Project: {formula:Li2V2O5F2,spaceGroup:Cc,id:mp-765933} |
| RD_518125881484_000 | computation | Reference Data From Materials Project: {formula:MnO2,spaceGroup:P-3m1,id:mp-25558} |
| RD_518161008685_000 | computation | Reference Data From Materials Project: {formula:Ca5Cu19As10,spaceGroup:P-1,id:mp-685317} |
| RD_518172245607_000 | computation | Reference Data From Materials Project: {formula:TiGa3,spaceGroup:I4/mmm,id:mp-2731} |
| RD_518185162839_000 | computation | Reference Data From Materials Project: {formula:PmRh3,spaceGroup:Pm-3m,id:mp-862959} |
| RD_518194634242_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_670233848350_000 and ClusterEnergyAndForces_4atom_Si__TE_670233848350_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_518197376116_000 | computation | Reference Data From Materials Project: {formula:Li3BiS3,spaceGroup:Pna2_1,id:mp-753520} |
| RD_518197720432_000 | computation | Reference Data From Materials Project: {formula:CoN3,spaceGroup:Im3,id:mp-22762} |
| RD_518210607368_000 | computation | Reference Data From Materials Project: {formula:Li3Co3OF7,spaceGroup:Cm,id:mp-764203} |
| RD_518212937125_000 | computation | Reference Data From Materials Project: {formula:W9C4,spaceGroup:R32,id:mp-684989} |
| RD_518241922280_000 | computation | Reference Data From Materials Project: {formula:Na6Mo10O33,spaceGroup:P-1,id:mp-648992} |
| RD_518250388406_000 | computation | Reference Data From Materials Project: {formula:Cs2TeCl6,spaceGroup:Fm-3m,id:mp-23465} |
| RD_518255654642_000 | computation | Reference Data From Materials Project: {formula:La10Bi8O27,spaceGroup:P1,id:mp-758316} |
| RD_518256019329_000 | computation | Reference Data From Materials Project: {formula:CeRu2,spaceGroup:Fd-3m,id:mp-607} |
| RD_518288692773_000 | computation | Reference Data From Materials Project: {formula:CoPH3O4,spaceGroup:Pca2_1,id:mp-745087} |
| RD_518307865674_000 | computation | Reference Data From Materials Project: {formula:Tl9Pd13,spaceGroup:P-3m1,id:mp-1297} |
| RD_518311024072_000 | computation | Reference Data From Materials Project: {formula:La5Sn4,spaceGroup:Pnam,id:mp-30757} |
| RD_518324959152_000 | computation | S in AFLOW crystal prototype A_aP28_2_14i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_518341072756_000 | computation | AlNi in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_518348466981_000 | computation | Reference Data From Materials Project: {formula:Co6OF11,spaceGroup:Cm2m,id:mp-777504} |
| RD_518360030978_000 | computation | Reference Data From Materials Project: {formula:SiBAu,spaceGroup:F-43m,id:mp-631562} |
| RD_518380574376_000 | computation | Reference Data From Materials Project: {formula:Li2Ni5O7,spaceGroup:C2/m,id:mp-767264} |
| RD_518399978304_000 | computation | Reference Data From Materials Project: {formula:Li5NiO4,spaceGroup:Pbca,id:mp-771876} |
| RD_518401040036_000 | computation | Reference Data From Materials Project: {formula:RbNi2F6,spaceGroup:Fd-3m,id:mp-556497} |
| RD_518434963384_000 | computation | Reference Data From Materials Project: {formula:Mg(ReO4)2,spaceGroup:P-3,id:mp-754311} |
| RD_518435998752_000 | computation | Reference Data From Materials Project: {formula:ErS2,spaceGroup:Fd-3m,id:mp-16331} |
| RD_518449086154_000 | computation | Reference Data From Materials Project: {formula:Nb3Co(PO4)6,spaceGroup:R3,id:mp-772332} |
| RD_518474411302_000 | computation | Reference Data From Materials Project: {formula:YbGa5,spaceGroup:I4/mmm,id:mp-570425} |
| RD_518475415574_000 | computation | Reference Data From Materials Project: {formula:Ti3Mn(PO4)6,spaceGroup:R3,id:mp-774414} |
| RD_518477853204_000 | computation | Reference Data From Materials Project: {formula:LiAl2Pt,spaceGroup:Fm-3m,id:mp-30819} |
| RD_518486307903_000 | computation | Reference Data From Materials Project: {formula:Na3VO3,spaceGroup:P2_1/c,id:mp-763984} |
| RD_518493766473_000 | computation | Reference Data From Materials Project: {formula:NaMnAsCO7,spaceGroup:P2_1,id:mp-770900} |
| RD_518500184298_000 | computation | Reference Data From Materials Project: {formula:SrHf2Mo,spaceGroup:F-43m,id:mp-631313} |
| RD_518502164765_000 | computation | Reference Data From Materials Project: {formula:Na2PO3F,spaceGroup:P2_12_12_1,id:mp-12159} |
| RD_518503933588_000 | computation | Reference Data From Materials Project: {formula:TaCr2,spaceGroup:P6_3/mmc,id:mp-570963} |
| RD_518510597620_000 | computation | Reference Data From Materials Project: {formula:Ca3Mn2O7,spaceGroup:Ccm2_1,id:mp-19042} |
| RD_518547084948_000 | computation | Reference Data From Materials Project: {formula:ZnGa3N3O,spaceGroup:P1,id:mp-555777} |
| RD_518556459925_000 | computation | NiZr in AFLOW crystal prototype AB_oC8_63_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_518576680138_000 | computation | Reference Data From Materials Project: {formula:Li2V3(P2O7)2,spaceGroup:P-1,id:mp-765021} |
| RD_518583447878_000 | computation | Reference Data From Materials Project: {formula:BaLa2O4,spaceGroup:C2/c,id:mp-772798} |
| RD_518591116465_000 | computation | Reference Data From Materials Project: {formula:LaH9(SO6)2,spaceGroup:P2_1/c,id:mp-762358} |
| RD_518592539578_000 | computation | Reference Data From Materials Project: {formula:Ca3AuN,spaceGroup:Pm-3m,id:mp-9040} |
| RD_518602229700_000 | computation | Reference Data From Materials Project: {formula:H5CSN2Cl,spaceGroup:P4_12_12,id:mp-560045} |
| RD_518607812880_000 | computation | Reference Data From Materials Project: {formula:LiFe2(PO4)3,spaceGroup:C2/m,id:mp-699352} |
| RD_518612218151_000 | computation | Reference Data From Materials Project: {formula:Ba5V5O14,spaceGroup:P-3m1,id:mp-19088} |
| RD_518623071582_000 | computation | Reference Data From Materials Project: {formula:LiV3OF11,spaceGroup:Pc,id:mp-850742} |
| RD_518628949235_000 | computation | Reference Data From Materials Project: {formula:LiScO2,spaceGroup:I4_1/amd,id:mp-5840} |
| RD_518636826976_000 | computation | Reference Data From Materials Project: {formula:MgCN2,spaceGroup:R-3m,id:mp-9166} |
| RD_518639755159_000 | computation | Reference Data From Materials Project: {formula:Li(Fe3Ge2)2,spaceGroup:R-3m,id:mp-624492} |
| RD_518645280505_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2O4,spaceGroup:C2/c,id:mp-691164} |
| RD_518651717671_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:P1,id:mp-764873} |
| RD_518679331907_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:P-43m,id:mp-546320} |
| RD_518683972233_000 | computation | Reference Data From Materials Project: {formula:NaCaB5H8O13,spaceGroup:P2_1/c,id:mp-705528} |
| RD_518702126332_000 | computation | Reference Data From Materials Project: {formula:BaCuP,spaceGroup:P6_3/mmc,id:mp-16254} |
| RD_518707827088_000 | computation | Reference Data From Materials Project: {formula:SrRuO3,spaceGroup:I4/mcm,id:mp-4525} |
| RD_518717902774_000 | computation | Reference Data From Materials Project: {formula:Th2BiN2,spaceGroup:I4/mmm,id:mp-27469} |
| RD_518722149102_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3(OF3)2,spaceGroup:P-1,id:mp-764551} |
| RD_518730196854_000 | computation | Reference Data From Materials Project: {formula:Na6Mn2B4AsO16,spaceGroup:Fd3,id:mp-770785} |
| RD_518748475564_000 | computation | Reference Data From Materials Project: {formula:LiV2(OF)3,spaceGroup:P1,id:mp-779825} |
| RD_518753652442_000 | computation | Reference Data From Materials Project: {formula:PuMn2,spaceGroup:Fd-3m,id:mp-1928} |
| RD_518757921418_000 | computation | Reference Data From Materials Project: {formula:Li2VF6,spaceGroup:P1,id:mp-764802} |
| RD_518797462012_000 | computation | Reference Data From Materials Project: {formula:PuOs2,spaceGroup:Fd-3m,id:mp-30822} |
| RD_518800037161_000 | computation | Reference Data From Materials Project: {formula:PmPd2Pb,spaceGroup:Fm-3m,id:mp-862950} |
| RD_518801287190_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_518802117622_000 | computation | Reference Data From Materials Project: {formula:NaHS,spaceGroup:R3m,id:mp-36582} |
| RD_518813220961_000 | computation | Reference Data From Materials Project: {formula:Sr2NdBiO6,spaceGroup:P2_1/c,id:mp-23093} |
| RD_518814248275_000 | computation | Reference Data From Materials Project: {formula:LiBH15C5NO3,spaceGroup:P2_1/c,id:mp-556018} |
| RD_518819354885_000 | computation | Reference Data From Materials Project: {formula:Ca3Al4ZnO10,spaceGroup:Pc2_1b,id:mp-557955} |
| RD_518837130593_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_518839150709_000 | computation | Reference Data From Materials Project: {formula:Ca5W3O14,spaceGroup:Pbca,id:mp-778915} |
| RD_518852997514_000 | computation | Reference Data From Materials Project: {formula:BeH8(IO5)2,spaceGroup:Pccn,id:mp-734194} |
| RD_518861723991_000 | computation | Reference Data From Materials Project: {formula:Al2Au,spaceGroup:Fm-3m,id:mp-2647} |
| RD_518868458690_000 | computation | Reference Data From Materials Project: {formula:Pr2Sn2O7,spaceGroup:Fd-3m,id:mp-4394} |
| RD_518880518367_000 | computation | Reference Data From Materials Project: {formula:TmCoC,spaceGroup:P4_2/mmc,id:mp-19754} |
| RD_518882216720_000 | computation | Reference Data From Materials Project: {formula:HoCu(WO4)2,spaceGroup:P2/c,id:mp-556266} |
| RD_518895242039_000 | computation | Reference Data From Materials Project: {formula:PrSnRh,spaceGroup:P-62m,id:mp-12381} |
| RD_518918369655_000 | computation | Reference Data From Materials Project: {formula:VOs,spaceGroup:Pm-3m,id:mp-12778} |
| RD_518918743934_000 | computation | Reference Data From Materials Project: {formula:Na3CrAsCO7,spaceGroup:P2_1/m,id:mp-771454} |
| RD_518942743937_000 | computation | Reference Data From Materials Project: {formula:TiIN,spaceGroup:Pmmn,id:mp-27848} |
| RD_518985110947_000 | computation | Reference Data From Materials Project: {formula:KV4Ag11O16,spaceGroup:Pcab,id:mp-579731} |
| RD_518991338171_000 | computation | Reference Data From Materials Project: {formula:LaCd,spaceGroup:Pm-3m,id:mp-776} |
| RD_518993405861_000 | computation | Reference Data From Materials Project: {formula:Dy3Se4O12F,spaceGroup:P6_3mc,id:mp-555217} |
| RD_519000867931_000 | computation | CoPt in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_519012667311_000 | computation | Reference Data From Materials Project: {formula:CeFeSi,spaceGroup:P4/nmm,id:mp-20245} |
| RD_519014648637_000 | computation | Reference Data From Materials Project: {formula:Rb2HBrO,spaceGroup:P2_1/m,id:mp-24007} |
| RD_519017566113_000 | computation | FeN 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_519032110625_000 | computation | Reference Data From Materials Project: {formula:CoCu2Sn,spaceGroup:Fm-3m,id:mp-12801} |
| RD_519072298622_000 | computation | Reference Data From Materials Project: {formula:U(IO4)2,spaceGroup:P2_1/c,id:mp-30143} |
| RD_519092013369_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_475470555701_000 and ClusterEnergyAndForces_6atom_Si__TE_475470555701_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_519114259682_000 | computation | Reference Data From Materials Project: {formula:NaAlSi3O8,spaceGroup:P-1,id:mp-721988} |
| RD_519131103417_000 | computation | Reference Data From Materials Project: {formula:MoO2,spaceGroup:Fd-3m,id:mp-25578} |
| RD_519136424657_000 | computation | Reference Data From Materials Project: {formula:LaAsO4,spaceGroup:I4_1/amd,id:mp-772261} |
| RD_519143307866_000 | computation | OZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_519144491074_000 | computation | BrLi 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_519168427623_000 | computation | CdS in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_519170558424_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Pnma,id:mp-762168} |
| RD_519180893043_000 | computation | Reference Data From Materials Project: {formula:Zr2SnC,spaceGroup:P6_3/mmc,id:mp-4613} |
| RD_519200815358_000 | computation | Reference Data From Materials Project: {formula:V2Pb4O9,spaceGroup:Pcmn,id:mp-647385} |
| RD_519202776963_000 | computation | Reference Data From Materials Project: {formula:LuScO3,spaceGroup:P6_3cm,id:mp-772180} |
| RD_519208475150_000 | computation | Reference Data From Materials Project: {formula:Ba2Ca(PdO2)3,spaceGroup:Fmmm,id:mp-17380} |
| RD_519208489084_000 | computation | Reference Data From Materials Project: {formula:Li3FeO4,spaceGroup:I-43m,id:mp-850183} |
| RD_519213477316_000 | computation | Reference Data From Materials Project: {formula:TiP2H4O9,spaceGroup:P2_1/c,id:mp-707483} |
| RD_519213909784_000 | computation | Reference Data From Materials Project: {formula:P3Rh4,spaceGroup:Pmcn,id:mp-621581} |
| RD_519226768542_000 | computation | Reference Data From Materials Project: {formula:Dy4(B2O5)3,spaceGroup:C2/c,id:mp-18108} |
| RD_519259480193_000 | computation | Reference Data From Materials Project: {formula:ThF4,spaceGroup:C2/c,id:mp-862671} |
| RD_519321803460_000 | computation | Reference Data From Materials Project: {formula:KNdGeS4,spaceGroup:P2_1,id:mp-861866} |
| RD_519331957597_000 | computation | Reference Data From Materials Project: {formula:SnP,spaceGroup:Fm-3m,id:mp-475} |
| RD_519348382414_000 | computation | Reference Data From Materials Project: {formula:CaH12(ClO3)2,spaceGroup:P321,id:mp-23914} |
| RD_519357107644_000 | computation | Reference Data From Materials Project: {formula:Li2Co3SbO8,spaceGroup:P4_332,id:mp-762045} |
| RD_519375560930_000 | computation | Reference Data From Materials Project: {formula:Li6MnCoP2(CO7)2,spaceGroup:Pm,id:mp-767318} |
| RD_519410739900_000 | computation | Reference Data From Materials Project: {formula:Li4V2Ni3Sb3O16,spaceGroup:Cm,id:mp-775495} |
| RD_519412593568_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_519412823762_000 | computation | Reference Data From Materials Project: {formula:Cs2Mn(PO3)4,spaceGroup:P2_1/c,id:mp-652901} |
| RD_519418505477_000 | computation | Reference Data From Materials Project: {formula:H4WNCl6,spaceGroup:C2/c,id:mp-780738} |
| RD_519430441189_000 | computation | Reference Data From Materials Project: {formula:Li2MnSi4O11,spaceGroup:C2/c,id:mp-850760} |
| RD_519435432687_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_519483146680_000 | computation | Reference Data From Materials Project: {formula:Na2Si(H4O3)3,spaceGroup:P2_1,id:mp-24369} |
| RD_519484415326_000 | computation | Reference Data From Materials Project: {formula:CaAl9Ni,spaceGroup:P6_3/mmc,id:mp-3479} |
| RD_519487499385_000 | computation | Reference Data From Materials Project: {formula:K2Ti(SiO3)3,spaceGroup:P6_3/m,id:mp-6810} |
| RD_519498369508_000 | computation | Reference Data From Materials Project: {formula:NbNi2Sn,spaceGroup:Fm-3m,id:mp-3504} |
| RD_519509765092_000 | computation | Ti in AFLOW crystal prototype A_hP3_191_ad. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_519515155552_000 | computation | Reference Data From Materials Project: {formula:Li5Mn3(FeO5)2,spaceGroup:P-1,id:mp-763788} |
| RD_519529703567_000 | computation | Reference Data From Materials Project: {formula:Hf6Cr5Si7,spaceGroup:Pmcn,id:mp-14504} |
| RD_519536771928_000 | computation | Reference Data From Materials Project: {formula:Ce(Ni2Sn)2,spaceGroup:I-4c2,id:mp-30510} |
| RD_519544009095_000 | computation | Reference Data From Materials Project: {formula:RbGa3S5,spaceGroup:P2_1/c,id:mp-558706} |
| RD_519556161615_000 | computation | Reference Data From Materials Project: {formula:Mn9Zn6Si4(SbO14)2,spaceGroup:P-1,id:mp-850230} |
| RD_519564528873_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3V3(WO8)2,spaceGroup:Cm,id:mp-763077} |
| RD_519567505465_000 | computation | Reference Data From Materials Project: {formula:LiAg2Ge,spaceGroup:Fm-3m,id:mp-9472} |
| RD_519577588044_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Mn3(FeO8)2,spaceGroup:P1,id:mp-770508} |
| RD_519620373060_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2P4HO14,spaceGroup:P-1,id:mp-767354} |
| RD_519645055959_000 | computation | Al in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_519649518205_000 | computation | Reference Data From Materials Project: {formula:Ca3Al7Ag2,spaceGroup:R-3m,id:mp-11430} |
| RD_519666645490_000 | computation | Reference Data From Materials Project: {formula:Eu3As4,spaceGroup:Cc,id:mp-608321} |
| RD_519668905388_000 | computation | Reference Data From Materials Project: {formula:Li2NiP2O7,spaceGroup:P2_1/c,id:mp-762170} |
| RD_519669743540_000 | computation | Reference Data From Materials Project: {formula:K4MoC5N6O,spaceGroup:Pbca,id:mp-705070} |
| RD_519672803695_000 | computation | Reference Data From Materials Project: {formula:SO3,spaceGroup:P2_1nb,id:mp-2414} |
| RD_519674434197_000 | computation | Reference Data From Materials Project: {formula:Li9(FeO4)2,spaceGroup:C2,id:mp-775344} |
| RD_519674880081_000 | computation | SZn in AFLOW crystal prototype AB_hP44_156_8a8b6c_8a8b6c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_519691924135_000 | computation | Reference Data From Materials Project: {formula:Na3LiMn5O9,spaceGroup:P1,id:mp-762649} |
| RD_519709665242_000 | computation | As in AFLOW crystal prototype A_hR2_166_c (alpha-As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_519712020161_000 | computation | Reference Data From Materials Project: {formula:TaP4(SCl)5,spaceGroup:P2_1/c,id:mp-572763} |
| RD_519716674234_000 | computation | Reference Data From Materials Project: {formula:Ca3Tl4O9,spaceGroup:P2_1/c,id:mp-765585} |
| RD_519727850536_000 | computation | Reference Data From Materials Project: {formula:K3Ho(SiO3)3,spaceGroup:Pn2_1m,id:mp-560105} |
| RD_519734753850_000 | computation | Reference Data From Materials Project: {formula:Pm2RuPd,spaceGroup:Fm-3m,id:mp-863741} |
| RD_519736611505_000 | computation | Reference Data From Materials Project: {formula:V2PO5,spaceGroup:I4_1/amd,id:mp-19007} |
| RD_519738550519_000 | computation | Reference Data From Materials Project: {formula:Li3V(PO4)2,spaceGroup:P2_1/m,id:mp-761357} |
| RD_519772167285_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:Cm,id:mp-558088} |
| RD_519788632023_000 | computation | Reference Data From Materials Project: {formula:GdSeClO3,spaceGroup:Pmnb,id:mp-556551} |
| RD_519791413177_000 | computation | Reference Data From Materials Project: {formula:Na2ZnS2,spaceGroup:Imcb,id:mp-8257} |
| RD_519791761543_000 | computation | Reference Data From Materials Project: {formula:Ca,spaceGroup:Im-3m,id:mp-21} |
| RD_519797640619_000 | computation | CNb in AFLOW crystal prototype AB2_hP3_164_a_d (omega Phase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_519829223747_000 | computation | Reference Data From Materials Project: {formula:Ag3SNO3,spaceGroup:P2_13,id:mp-556747} |
| RD_519847164264_000 | computation | Reference Data From Materials Project: {formula:Li4Co7O3F13,spaceGroup:P1,id:mp-764264} |
| RD_519862909203_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:Fd-3m,id:mp-563} |
| RD_519864320041_000 | computation | Reference Data From Materials Project: {formula:BeGaRh2,spaceGroup:Fm-3m,id:mp-862291} |
| RD_519879494809_000 | computation | Reference Data From Materials Project: {formula:BaAl2(GeO4)2,spaceGroup:C2/c,id:mp-556178} |
| RD_519886470816_000 | computation | Reference Data From Materials Project: {formula:La10Al5Br4,spaceGroup:I4/mcm,id:mp-569477} |
| RD_519913608364_000 | computation | Reference Data From Materials Project: {formula:La4Ga2O9,spaceGroup:P2_1/c,id:mp-769915} |
| RD_519915023094_000 | computation | Reference Data From Materials Project: {formula:Cu3N,spaceGroup:Pm-3m,id:mp-13480} |
| RD_519931923290_000 | computation | Reference Data From Materials Project: {formula:TlIO3,spaceGroup:Pm-3m,id:mp-546200} |
| RD_519933059662_000 | computation | Reference Data From Materials Project: {formula:InAgTe2,spaceGroup:P3m1,id:mp-675371} |
| RD_519934139662_000 | computation | Reference Data From Materials Project: {formula:AsPO5,spaceGroup:P2_12_12_1,id:mp-14367} |
| RD_519948907680_000 | computation | Reference Data From Materials Project: {formula:Er(Fe2Ge)2,spaceGroup:P4_2/mnm,id:mp-3501} |
| RD_519949204462_000 | computation | Reference Data From Materials Project: {formula:TaCo3,spaceGroup:Pm-3m,id:mp-11358} |
| RD_519967761088_000 | computation | Reference Data From Materials Project: {formula:Sr4Br6O,spaceGroup:P4_2/nmc,id:mp-768810} |
| RD_520006577125_000 | computation | Reference Data From Materials Project: {formula:Ti2TcIr,spaceGroup:Fm-3m,id:mp-865840} |
| RD_520016872530_000 | computation | Reference Data From Materials Project: {formula:ScNbTc2,spaceGroup:Fm-3m,id:mp-867795} |
| RD_520023084399_000 | computation | Reference Data From Materials Project: {formula:HoGaPd,spaceGroup:Pmnb,id:mp-31386} |
| RD_520023938543_000 | computation | Reference Data From Materials Project: {formula:LiLa5Ti8O24,spaceGroup:P1,id:mp-767070} |
| RD_520039813924_000 | computation | Reference Data From Materials Project: {formula:GeO2,spaceGroup:Pa3,id:mp-2633} |
| RD_520045121026_000 | computation | Reference Data From Materials Project: {formula:Dy3SiCuSe7,spaceGroup:P6_3,id:mp-569557} |
| RD_520067414961_000 | computation | Reference Data From Materials Project: {formula:TaBi3O7,spaceGroup:P1,id:mp-36890} |
| RD_520076237619_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_520093510405_000 | computation | Reference Data From Materials Project: {formula:BaTcO3,spaceGroup:P6_3/mmc,id:mp-555174} |
| RD_520113161853_000 | computation | Reference Data From Materials Project: {formula:SnH8(NCl3)2,spaceGroup:Fm-3m,id:mp-23763} |
| RD_520116800228_000 | computation | Reference Data From Materials Project: {formula:Na5Fe11O16,spaceGroup:Cm,id:mp-764460} |
| RD_520123826971_000 | computation | Reference Data From Materials Project: {formula:K2Al2Sb2O7,spaceGroup:P-3m1,id:mp-554959} |
| RD_520137908997_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:Cmmm,id:mp-768060} |
| RD_520145241264_000 | computation | Reference Data From Materials Project: {formula:Cu2As,spaceGroup:P4/nmm,id:mp-7474} |
| RD_520145372706_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:C2mm,id:mp-763941} |
| RD_520164411594_000 | computation | Reference Data From Materials Project: {formula:RbBr,spaceGroup:Pm-3m,id:mp-23303} |
| RD_520172638337_000 | computation | Reference Data From Materials Project: {formula:SnIrSe2,spaceGroup:F-43m,id:mp-631308} |
| RD_520188143223_000 | computation | Reference Data From Materials Project: {formula:CsPbCl3,spaceGroup:Pm-3m,id:mp-23037} |
| RD_520200192202_000 | computation | Reference Data From Materials Project: {formula:Lu2Si5Ir3,spaceGroup:Imcb,id:mp-568336} |
| RD_520203444136_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-850258} |
| RD_520209340824_000 | computation | Reference Data From Materials Project: {formula:Cu(Mo3S4)2,spaceGroup:P1,id:mp-675745} |
| RD_520211097284_000 | computation | Reference Data From Materials Project: {formula:Sm3Ge5,spaceGroup:P-62c,id:mp-569320} |
| RD_520235334705_000 | computation | Reference Data From Materials Project: {formula:Be2Cu,spaceGroup:Fd-3m,id:mp-2031} |
| RD_520272481555_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-680114} |
| RD_520291304716_000 | computation | Reference Data From Materials Project: {formula:Pr3BWO9,spaceGroup:P6_3,id:mp-566052} |
| RD_520296039742_000 | computation | Reference Data From Materials Project: {formula:NaB5H10O13,spaceGroup:C2/c,id:mp-540721} |
| RD_520297675489_000 | computation | Reference Data From Materials Project: {formula:Li(CoO2)2,spaceGroup:Pbcn,id:mp-762036} |
| RD_520336967460_000 | computation | Reference Data From Materials Project: {formula:LiCu2(PO3)5,spaceGroup:Pc,id:mp-760165} |
| RD_520360733430_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:Cc,id:mp-704299} |
| RD_520376323367_000 | computation | Reference Data From Materials Project: {formula:La4FeO8,spaceGroup:Cmmm,id:mp-770617} |
| RD_520382351695_000 | computation | Reference Data From Materials Project: {formula:V3Ge,spaceGroup:Pm-3n,id:mp-1221} |
| RD_520383390519_000 | computation | Reference Data From Materials Project: {formula:Li(FeGe)6,spaceGroup:P6/mmm,id:mp-652399} |
| RD_520384773878_000 | computation | Reference Data From Materials Project: {formula:VSe,spaceGroup:P6_3/mmc,id:mp-569668} |
| RD_520388750241_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ia3,id:mp-555740} |
| RD_520404648624_000 | computation | Reference Data From Materials Project: {formula:SiRh2,spaceGroup:Pmnb,id:mp-20418} |
| RD_520436570006_000 | computation | Reference Data From Materials Project: {formula:Mn5O3F5,spaceGroup:Cm,id:mp-767239} |
| RD_520446318732_000 | computation | Reference Data From Materials Project: {formula:Zn(CuO2)2,spaceGroup:I4_1/a,id:mp-752451} |
| RD_520450293609_000 | computation | Reference Data From Materials Project: {formula:Ti2Ni,spaceGroup:Fd-3m,id:mp-1808} |
| RD_520469751093_000 | computation | Reference Data From Materials Project: {formula:Li3CrSi2O7,spaceGroup:Pbnm,id:mp-762312} |
| RD_520476594165_000 | computation | Reference Data From Materials Project: {formula:LaCrO3,spaceGroup:R-3c,id:mp-19357} |
| RD_520479233771_000 | computation | Reference Data From Materials Project: {formula:ZnH8SO8,spaceGroup:P2_1/c,id:mp-24708} |
| RD_520487082057_000 | computation | Reference Data From Materials Project: {formula:BeNi,spaceGroup:Pm-3m,id:mp-1033} |
| RD_520489791449_000 | computation | Reference Data From Materials Project: {formula:ZrGeSb,spaceGroup:P4/nmm,id:mp-9463} |
| RD_520494613425_000 | computation | Reference Data From Materials Project: {formula:Yb(DyS2)2,spaceGroup:I-42d,id:mp-676154} |
| RD_520510862587_000 | computation | Reference Data From Materials Project: {formula:PmSmMg2,spaceGroup:Fm-3m,id:mp-862964} |
| RD_520558763301_000 | computation | CdTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_520594719743_000 | computation | Reference Data From Materials Project: {formula:Cu3As,spaceGroup:P-3c1,id:mp-7634} |
| RD_520602855856_000 | computation | Reference Data From Materials Project: {formula:LaTiI5O16,spaceGroup:P2_1/c,id:mp-556399} |
| RD_520640379822_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-863890} |
| RD_520687039799_000 | computation | Reference Data From Materials Project: {formula:PmNaTe2,spaceGroup:Fm-3m,id:mp-862945} |
| RD_520703997364_000 | computation | Reference Data From Materials Project: {formula:Mg3NF3,spaceGroup:Pm-3m,id:mp-7604} |
| RD_520727326211_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_520732274681_000 | computation | Reference Data From Materials Project: {formula:Be22Re,spaceGroup:Fd-3m,id:mp-569364} |
| RD_520733220240_000 | computation | Reference Data From Materials Project: {formula:TaN,spaceGroup:Fm-3m,id:mp-251} |
| RD_520755856059_000 | computation | CaO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_520756455835_000 | computation | Reference Data From Materials Project: {formula:Sr(CeS2)2,spaceGroup:I-42d,id:mp-33392} |
| RD_520764820535_000 | computation | Reference Data From Materials Project: {formula:VPO5,spaceGroup:P4/n,id:mp-566179} |
| RD_520789484821_000 | computation | Reference Data From Materials Project: {formula:BaCrF5,spaceGroup:P2_12_12_1,id:mp-562066} |
| RD_520803558638_000 | computation | Reference Data From Materials Project: {formula:Li4UO5,spaceGroup:I4/m,id:mp-561623} |
| RD_520807421857_000 | computation | Reference Data From Materials Project: {formula:Mn21O40,spaceGroup:C2,id:mp-849596} |
| RD_520855204671_000 | computation | OSi in AFLOW crystal prototype A2B_mC48_15_ce3f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_520880871956_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Co3(SnO8)2,spaceGroup:Cm,id:mp-793779} |
| RD_520882190987_000 | computation | Reference Data From Materials Project: {formula:V2CN,spaceGroup:I4_1/amd,id:mp-676416} |
| RD_520897215220_000 | computation | Ti 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_520900687046_000 | computation | Reference Data From Materials Project: {formula:HfSbRu,spaceGroup:F-43m,id:mp-31456} |
| RD_520906712948_000 | computation | Reference Data From Materials Project: {formula:Ba14Na14LiN6,spaceGroup:Fm-3m,id:mp-645662} |
| RD_520909924880_000 | computation | Reference Data From Materials Project: {formula:Mn3PdN,spaceGroup:Pm-3m,id:mp-10198} |
| RD_520921227298_000 | computation | FI in AFLOW crystal prototype A7B_oC32_41_a3b_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} |