[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B3C4_oC36_63_f_cf_2cf" } "stoichiometric-species" { "source-value" [ "Al" "Fe" "Si" ] } "a" { "source-value" 2.3564 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.3564e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "y2" "y3" "y4" "z4" "y5" "z5" "y6" "z6" ] } "parameter-values" { "source-value" [ 5.7003056 4.5313614 0.27046701 0.45314949 0.6244768 0.86809538 0.40220382 0.95355337 0.90414429 0.70206135 0.066431912 ] } "cell-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "eV/angstrom^3" "si-unit" "kg / m s^2" "si-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] } "temperature" { "source-value" 0.0 "source-unit" "K" "si-unit" "K" "si-value" 0.0 } "coordinates-file" { "source-value" "instance-1.poscar" } "crystal-genome-source-structure-id" { "source-value" [ "TE_626648254497_001-and-MO_959249795837_003-1711123641-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c22" "c23" "c33" "c44" "c55" "c66" ] } "elastic-constants-values" { "source-value" [ 4486.907018882246 949.1086337390403 1425.5212128267945 4220.773878406259 2055.5778924348574 3937.943657201081 1475.1129590557687 168.87248375721524 -107.6792027549234 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.023038330469538806 0.035230973476048505 0.025454521086475487 0.012264054306359944 0.011857283303532268 0.0039165195395858225 0.0062474897161533755 0.003422732056888857 0.0008483028139971101 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 4486907018882.246 949108633739.0403 1425521212826.794 4220773878406.259 2055577892434.857 3937943657201.081 1475112959055.769 168872483757.2152 -107679202754.9234 ] } "elasticity-matrix-raw" { "source-value" [ [ 4486.907018882246 949.1086337390403 1425.5212128267945 -0.003466005538323784 -0.0008817799809104039 -0.0006337939363115063 ] [ 949.1086337390403 4220.773878406259 2055.5778924348574 -0.007068178950064998 -0.0015209971298256247 9.726600393838122e-05 ] [ 1425.5212128267945 2055.5778924348574 3937.943657201081 0.001737995760926761 -0.0006180764361144155 -2.3291272696707237e-05 ] [ -0.003466005538323784 -0.007068178950064998 0.001737995760926761 1475.1129590557687 -0.0020671310451272403 0.003686249833474318 ] [ -0.0008817799809104039 -0.0015209971298256247 -0.0006180764361144155 -0.0020671310451272403 168.87248375721524 -0.0003758427826438255 ] [ -0.0006337939363115063 9.726600393838122e-05 -2.3291272696707237e-05 0.003686249833474318 -0.0003758427826438255 -107.6792027549234 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.023038330469538806 0.035230973476048505 0.025454521086475487 0.005768612612966854 0.030727802558658986 0.0016521584434086214 ] [ 0.035230973476048505 0.012264054306359944 0.011857283303532268 0.008518289858225411 0.00300013512855349 0.0027877622716588626 ] [ 0.025454521086475487 0.011857283303532268 0.0039165195395858225 0.013617055452397915 0.027373753005523152 0.004149638858623004 ] [ 0.005768612612966854 0.008518289858225411 0.013617055452397915 0.0062474897161533755 0.002335509400812416 0.005781191291156893 ] [ 0.030727802558658986 0.00300013512855349 0.027373753005523152 0.002335509400812416 0.003422732056888857 0.0016798465444654615 ] [ 0.0016521584434086214 0.0027877622716588626 0.004149638858623004 0.005781191291156893 0.0016798465444654615 0.0008483028139971101 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 4486907018882.246 949108633739.0403 1425521212826.794 -3466005.538323784 -881779.9809104039 -633793.9363115063 ] [ 949108633739.0403 4220773878406.259 2055577892434.857 -7068178.950064997 -1520997.129825625 97266.00393838123 ] [ 1425521212826.794 2055577892434.857 3937943657201.081 1737995.760926761 -618076.4361144155 -23291.27269670724 ] [ -3466005.538323784 -7068178.950064997 1737995.760926761 1475112959055.769 -2067131.04512724 3686249.833474318 ] [ -881779.9809104039 -1520997.129825625 -618076.4361144155 -2067131.04512724 168872483757.2152 -375842.7826438255 ] [ -633793.9363115063 97266.00393838123 -23291.27269670724 3686249.833474318 -375842.7826438255 -107679202754.9234 ] ] } "elasticity-matrix" { "source-value" [ [ 28.00507110534318 5.923870198936811 8.897403658998607 0.0 0.0 0.0 ] [ 5.923870198936811 26.343998680362343 12.829908174596035 0.0 0.0 0.0 ] [ 8.897403658998607 12.829908174596035 24.57871127363464 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 9.206930995655236 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 1.0540191484812311 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 -0.672080726662688 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 28005071105.34318 5923870198.936811 8897403658.998608 0.0 0.0 0.0 ] [ 5923870198.936811 26343998680.36234 12829908174.59604 0.0 0.0 0.0 ] [ 8897403658.998608 12829908174.59604 24578711273.63464 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 9206930995.655237 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 1054019148.481231 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 -672080726.662688 ] ] } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B3C4_oC36_63_f_cf_2cf" } "stoichiometric-species" { "source-value" [ "Al" "Fe" "Si" ] } "a" { "source-value" 2.3564 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.3564e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "y2" "y3" "y4" "z4" "y5" "z5" "y6" "z6" ] } "parameter-values" { "source-value" [ 5.7003056 4.5313614 0.27046701 0.45314949 0.6244768 0.86809538 0.40220382 0.95355337 0.90414429 0.70206135 0.066431912 ] } "cell-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "eV/angstrom^3" "si-unit" "kg / m s^2" "si-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] } "temperature" { "source-value" 0.0 "source-unit" "K" "si-unit" "K" "si-value" 0.0 } "coordinates-file" { "source-value" "instance-2.poscar" } "crystal-genome-source-structure-id" { "source-value" [ "TE_626648254497_001-and-MO_959249795837_003-1711123641-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 2383.2797294494417 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 2383279729449.442 } } ]