[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A3B2_hP5_164_ad_d" } "stoichiometric-species" { "source-value" [ "Al" "Ni" ] } "a" { "source-value" 4.0306999999999995 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.0307e-10 } "parameter-names" { "source-value" [ "c/a" "z2" "z3" ] } "parameter-values" { "source-value" [ 1.2301089 0.65245004 0.15273896 ] } "library-prototype-label" { "source-value" "A3B2_hP5_164_ad_d-001" } "short-name" { "source-value" [ "Al3Ni2" ] } "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_316749760271_002-and-MO_101214310689_005-1712183610-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c14" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 255.0334442423095 140.78872302316014 87.39455406568186 7.432430664517057 299.4240745147891 57.134705235231976 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.051224707167210656 0.004633199052777347 0.03257250989262328 0.027991269754744887 0.0542980077065065 0.055016508756429224 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 255033444242.3095 140788723023.1602 87394554065.68185 7432430664.517056 299424074514.7891 57134705235.23198 ] } "elasticity-matrix-raw" { "source-value" [ [ 255.0334442423095 140.78872302316014 87.39455406568186 7.432430664517057 4.0543777439492816e-05 5.9401334918159174e-05 ] [ 140.78872302316014 255.03309945574048 87.37402246138299 -7.432094444665789 2.113038869489855e-05 -1.8511677218007898e-05 ] [ 87.39455406568186 87.37402246138299 299.4240745147891 -0.0010645866449534316 0.0002268297057986631 -0.00012174831216757488 ] [ 7.432430664517057 -7.432094444665789 -0.0010645866449534316 57.134705235231976 1.3399244279460099e-06 5.6819896059619414e-05 ] [ 4.0543777439492816e-05 2.113038869489855e-05 0.0002268297057986631 1.3399244279460099e-06 57.1347861138049 7.427546190882755 ] [ 5.9401334918159174e-05 -1.8511677218007898e-05 -0.00012174831216757488 5.6819896059619414e-05 7.427546190882755 57.112207939038804 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.051224707167210656 0.004633199052777347 0.03257250989262328 0.027991269754744887 0.0002669354019444802 0.00014087436029390832 ] [ 0.004633199052777347 0.0534593935302642 0.026047852996198 0.030213504130757757 0.0005478355948209529 4.852834327373908e-05 ] [ 0.03257250989262328 0.026047852996198 0.0542980077065065 0.002142865549447594 0.00035156463960199784 0.0004860379985511988 ] [ 0.027991269754744887 0.030213504130757757 0.002142865549447594 0.055016508756429224 0.00028763453533191784 0.00011082482444560367 ] [ 0.0002669354019444802 0.0005478355948209529 0.00035156463960199784 0.00028763453533191784 0.055242098086271986 4.840598726423277e-05 ] [ 0.00014087436029390832 4.852834327373908e-05 0.0004860379985511988 0.00011082482444560367 4.840598726423277e-05 0.0072140701437652605 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 255033444242.3095 140788723023.1602 87394554065.68185 7432430664.517056 40543.77743949281 59401.33491815918 ] [ 140788723023.1602 255033099455.7405 87374022461.383 -7432094444.665789 21130.38869489855 -18511.6772180079 ] [ 87394554065.68185 87374022461.383 299424074514.7891 -1064586.644953432 226829.7057986631 -121748.3121675749 ] [ 7432430664.517056 -7432094444.665789 -1064586.644953432 57134705235.23198 1339.92442794601 56819.89605961942 ] [ 40543.77743949281 21130.38869489855 226829.7057986631 1339.92442794601 57134786113.8049 7427546190.882755 ] [ 59401.33491815918 -18511.6772180079 -121748.3121675749 56819.89605961942 7427546190.882755 57112207939.0388 ] ] } "elasticity-matrix" { "source-value" [ [ 1.591793569643814 0.8787340995705044 0.5454739067534511 0.046389583820077775 0.0 0.0 ] [ 0.8787340995705044 1.591793569643814 0.5454739067534511 -0.046389583820077775 0.0 0.0 ] [ 0.5454739067534511 0.5454739067534511 1.8688580935932047 0.0 0.0 0.0 ] [ 0.046389583820077775 -0.046389583820077775 0.0 0.35660678413035035 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.35660678413035035 0.046389583820077775 ] [ 0.0 0.0 0.0 0.0 0.046389583820077775 0.35652973503665475 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 1591793569.643814 878734099.5705044 545473906.7534511 46389583.82007778 0.0 0.0 ] [ 878734099.5705044 1591793569.643814 545473906.7534511 -46389583.82007778 0.0 0.0 ] [ 545473906.7534511 545473906.7534511 1868858093.593205 0.0 0.0 0.0 ] [ 46389583.82007778 -46389583.82007778 0.0 356606784.1303504 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 356606784.1303504 46389583.82007778 ] [ 0.0 0.0 0.0 0.0 46389583.82007778 356529735.0366548 ] ] } "distance-to-isotropy" { "source-value" 0.6303395329301337 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A3B2_hP5_164_ad_d" } "stoichiometric-species" { "source-value" [ "Al" "Ni" ] } "a" { "source-value" 4.0306999999999995 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.0307e-10 } "parameter-names" { "source-value" [ "c/a" "z2" "z3" ] } "parameter-values" { "source-value" [ 1.2301089 0.65245004 0.15273896 ] } "library-prototype-label" { "source-value" "A3B2_hP5_164_ad_d-001" } "short-name" { "source-value" [ "Al3Ni2" ] } "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_316749760271_002-and-MO_101214310689_005-1712183610-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 160.03926032452355 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 160039260324.5236 } } ]