[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "disclaimer" "Elastic constants calculation had an uncertainty or deviation from material symmetry greater than 1%.\nSee pipeline.stdout for calculation details." "prototype-label" { "source-value" "A2B5C_oP32_58_eg_3gh_g" } "stoichiometric-species" { "source-value" [ "Al" "O" "Si" ] } "a" { "source-value" 4.7174 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.7174e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "z1" "x2" "y2" "x3" "y3" "x4" "y4" "x5" "y5" "x6" "y6" "x7" "y7" "z7" ] } "parameter-values" { "source-value" [ 1.4565227 0.96521389 0.26447438 0.78839604 0.26052602 0.26558733 0.0070109537 0.48707594 0.90833944 0.86775308 0.51994624 0.74737863 0.74657594 0.61105546 0.94702189 0.24169959 ] } "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_168735777928_001-and-MO_959249795837_003-1711124756-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c22" "c23" "c33" "c44" "c55" "c66" ] } "elastic-constants-values" { "source-value" [ 8849.417271165086 5744.381928992843 4031.1861218716394 10974.750962765347 3703.6490347795484 12760.978492404944 1495.0770014720258 1241.7418412462905 391.7503588950226 ] "source-unit" "GPa" "source-expand-uncert-value" [ 17.476976139019452 12.490987954381746 18.86225092244658 27.55664670320349 10.93399174676375 26.616781287968145 857.3786016456725 95.52904083568727 23.596545433784097 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 8849417271165.086 5744381928992.844 4031186121871.64 10974750962765.35 3703649034779.548 12760978492404.94 1495077001472.026 1241741841246.291 391750358895.0226 ] } "elasticity-matrix-raw" { "source-value" [ [ 8849.417271165086 5744.381928992843 4031.1861218716394 -3.552030878638855e-06 0.0007082983774674823 -0.012991702506436754 ] [ 5744.381928992843 10974.750962765347 3703.6490347795484 -3.5811997101492816e-05 2.371623037900224e-05 0.0017302014949215467 ] [ 4031.1861218716394 3703.6490347795484 12760.978492404944 0.0003351844370431765 -8.358454667568111e-05 -0.004374472909755632 ] [ -3.552030878638855e-06 -3.5811997101492816e-05 0.0003351844370431765 1495.0770014720258 -2.9343974444110763e-05 0.015336858760901167 ] [ 0.0007082983774674823 2.371623037900224e-05 -8.358454667568111e-05 -2.9343974444110763e-05 1241.7418412462905 0.007181089713626053 ] [ -0.012991702506436754 0.0017302014949215467 -0.004374472909755632 0.015336858760901167 0.007181089713626053 391.7503588950226 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 17.476976139019452 12.490987954381746 18.86225092244658 0.00020476713874321165 0.0003911648099026776 0.508874292814868 ] [ 12.490987954381746 27.55664670320349 10.93399174676375 0.0014764641804152912 0.00018465867284501257 0.23878178948202142 ] [ 18.86225092244658 10.93399174676375 26.616781287968145 0.0008315684096195887 0.00023404499874714224 0.527364406439274 ] [ 0.00020476713874321165 0.0014764641804152912 0.0008315684096195887 857.3786016456725 0.0014192488158148026 3.462244121821737 ] [ 0.0003911648099026776 0.00018465867284501257 0.00023404499874714224 0.0014192488158148026 95.52904083568727 0.8852527682442156 ] [ 0.508874292814868 0.23878178948202142 0.527364406439274 3.462244121821737 0.8852527682442156 23.596545433784097 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 8849417271165.086 5744381928992.844 4031186121871.64 -3552.030878638855 708298.3774674824 -12991702.50643675 ] [ 5744381928992.844 10974750962765.35 3703649034779.548 -35811.99710149282 23716.23037900224 1730201.494921547 ] [ 4031186121871.64 3703649034779.548 12760978492404.94 335184.4370431765 -83584.54667568111 -4374472.909755632 ] [ -3552.030878638855 -35811.99710149282 335184.4370431765 1495077001472.026 -29343.97444411076 15336858.76090117 ] [ 708298.3774674824 23716.23037900224 -83584.54667568111 -29343.97444411076 1241741841246.291 7181089.713626053 ] [ -12991702.50643675 1730201.494921547 -4374472.909755632 15336858.76090117 7181089.713626053 391750358895.0226 ] ] } "elasticity-matrix" { "source-value" [ [ 55.233718656725806 35.8536122323677 25.160684967795778 0.0 0.0 0.0 ] [ 35.8536122323677 68.49900828839598 23.11635924964527 0.0 0.0 0.0 ] [ 25.160684967795778 23.11635924964527 79.64776371554544 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 9.331536748585826 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 7.750343034129802 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 2.4451134401113253 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 55233718656.72581 35853612232.3677 25160684967.79578 0.0 0.0 0.0 ] [ 35853612232.3677 68499008288.39598 23116359249.64527 0.0 0.0 0.0 ] [ 25160684967.79578 23116359249.64527 79647763715.54544 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 9331536748.585827 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 7750343034.129802 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 2445113440.111325 ] ] } "distance-to-isotropy" { "source-value" 1.7506033042675964 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "disclaimer" "Elastic constants calculation had an uncertainty or deviation from material symmetry greater than 1%.\nSee pipeline.stdout for calculation details." "prototype-label" { "source-value" "A2B5C_oP32_58_eg_3gh_g" } "stoichiometric-species" { "source-value" [ "Al" "O" "Si" ] } "a" { "source-value" 4.7174 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.7174e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "z1" "x2" "y2" "x3" "y3" "x4" "y4" "x5" "y5" "x6" "y6" "x7" "y7" "z7" ] } "parameter-values" { "source-value" [ 1.4565227 0.96521389 0.26447438 0.78839604 0.26052602 0.26558733 0.0070109537 0.48707594 0.90833944 0.86775308 0.51994624 0.74737863 0.74657594 0.61105546 0.94702189 0.24169959 ] } "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_168735777928_001-and-MO_959249795837_003-1711124756-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 6558.632456723231 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 6558632456723.231 } } ]