[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A23B4_hP54_194_fh3k_ah" } "stoichiometric-species" { "source-value" [ "Al" "V" ] } "a" { "source-value" 7.6748 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.6748e-10 } "parameter-names" { "source-value" [ "c/a" "z2" "x3" "x4" "x5" "z5" "x6" "z6" "x7" "z7" ] } "parameter-values" { "source-value" [ 2.3583807 0.10922152 0.8429981 0.22841808 0.79090914 0.028836243 0.87668089 0.61982939 0.54034199 0.15337391 ] } "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_760447050586_002-and-MO_344724145339_002-1710528427-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 140.62243132767247 65.68427834512204 69.49549685367845 146.73577712560856 38.555446790528244 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.12502325756027746 0.2662611718459771 0.23381328542478697 0.11409287171455536 0.03804981782231846 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 140622431327.6725 65684278345.12204 69495496853.67845 146735777125.6086 38555446790.52824 ] } "elasticity-matrix-raw" { "source-value" [ [ 140.62243132767247 65.68427834512204 69.49549685367845 0.004354866794338184 -0.0005449540934652037 6.38153375930411e-05 ] [ 65.68427834512204 140.44329819258212 69.63974369464466 0.00040733781704987407 0.0008751640021459485 -0.0005811637102336635 ] [ 69.49549685367845 69.63974369464466 146.73577712560856 -2.3136538325444592e-05 -1.8573515262393045e-05 0.00301054754430971 ] [ 0.004354866794338184 0.00040733781704987407 -2.3136538325444592e-05 38.555446790528244 -6.178997512287728e-05 -0.000475746511629749 ] [ -0.0005449540934652037 0.0008751640021459485 -1.8573515262393045e-05 -6.178997512287728e-05 38.520094605765564 0.0015124372865359893 ] [ 6.38153375930411e-05 -0.0005811637102336635 0.00301054754430971 -0.000475746511629749 0.0015124372865359893 37.29037054903654 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.12502325756027746 0.2662611718459771 0.23381328542478697 0.02528615970327086 0.024700829893684353 0.0015412094613229533 ] [ 0.2662611718459771 0.08747279729866757 0.13493772601080614 0.010712745428605553 0.013032347014038348 0.025037417259739687 ] [ 0.23381328542478697 0.13493772601080614 0.11409287171455536 0.0005379357548832915 0.0011879211965760133 0.012893445363228631 ] [ 0.02528615970327086 0.010712745428605553 0.0005379357548832915 0.03804981782231846 0.0043805535982192586 0.007981445404710057 ] [ 0.024700829893684353 0.013032347014038348 0.0011879211965760133 0.0043805535982192586 0.046595672785256434 0.006369503627689688 ] [ 0.0015412094613229533 0.025037417259739687 0.012893445363228631 0.007981445404710057 0.006369503627689688 0.014029525726206367 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 140622431327.6725 65684278345.12204 69495496853.67845 4354866.794338184 -544954.0934652038 63815.3375930411 ] [ 65684278345.12204 140443298192.5821 69639743694.64467 407337.8170498741 875164.0021459485 -581163.7102336636 ] [ 69495496853.67845 69639743694.64467 146735777125.6086 -23136.53832544459 -18573.51526239304 3010547.54430971 ] [ 4354866.794338184 407337.8170498741 -23136.53832544459 38555446790.52824 -61789.97512287727 -475746.511629749 ] [ -544954.0934652038 875164.0021459485 -18573.51526239304 -61789.97512287727 38520094605.76556 1512437.286535989 ] [ 63815.3375930411 -581163.7102336636 3010547.54430971 -475746.511629749 1512437.286535989 37290370549.03654 ] ] } "elasticity-matrix" { "source-value" [ [ 0.8776961884355595 0.40996902271813523 0.43375677782002525 0.0 0.0 0.0 ] [ 0.40996902271813523 0.8776961884355595 0.43375677782002525 0.0 0.0 0.0 ] [ 0.43375677782002525 0.43375677782002525 0.9158526920230577 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.2406441729955884 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.2406441729955884 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.23386358285871214 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 877696188.4355595 409969022.7181352 433756777.8200253 0.0 0.0 0.0 ] [ 409969022.7181352 877696188.4355595 433756777.8200253 0.0 0.0 0.0 ] [ 433756777.8200253 433756777.8200253 915852692.0230577 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 240644172.9955884 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 240644172.9955884 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 233863582.8587121 ] ] } "distance-to-isotropy" { "source-value" 0.05944273954218379 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A23B4_hP54_194_fh3k_ah" } "stoichiometric-species" { "source-value" [ "Al" "V" ] } "a" { "source-value" 7.6748 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.6748e-10 } "parameter-names" { "source-value" [ "c/a" "z2" "x3" "x4" "x5" "z5" "x6" "z6" "x7" "z7" ] } "parameter-values" { "source-value" [ 2.3583807 0.10922152 0.8429981 0.22841808 0.79090914 0.028836243 0.87668089 0.61982939 0.54034199 0.15337391 ] } "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_760447050586_002-and-MO_344724145339_002-1710528427-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 92.94684501938636 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 92946845019.38635 } } ]