[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A12B17_cI58_217_g_acg" } "stoichiometric-species" { "source-value" [ "Al" "Mg" ] } "a" { "source-value" 10.468699999999998 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.04687e-09 } "parameter-names" { "source-value" [ "x2" "x3" "z3" "x4" "z4" ] } "parameter-values" { "source-value" [ 0.17961009 0.090035601 0.72406586 0.35686958 0.96263705 ] } "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_719319890483_002-and-MO_093637366498_002-1710527713-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 89.33561136946602 33.4337304539618 19.618344320584757 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.19431585018286673 0.42808447767240154 0.12823083287802914 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 89335611369.46602 33433730453.9618 19618344320.58476 ] } "elasticity-matrix-raw" { "source-value" [ [ 89.33561136946602 33.4337304539618 33.43354902789699 0.0004327696372722359 0.00022938889035728537 0.0004201974159229827 ] [ 33.4337304539618 89.33456584490074 33.43357997891966 0.0008085912101394876 -0.00012937678945574248 0.002222985936722733 ] [ 33.43354902789699 33.43357997891966 89.33474973769512 -0.002601549058538329 -0.0001575583587287454 -0.0002166914255350755 ] [ 0.0004327696372722359 0.0008085912101394876 -0.002601549058538329 19.618344320584757 -4.3366889777363576e-06 7.621201972575188e-06 ] [ 0.00022938889035728537 -0.00012937678945574248 -0.0001575583587287454 -4.3366889777363576e-06 19.61835274521478 -5.022090516825597e-05 ] [ 0.0004201974159229827 0.002222985936722733 -0.0002166914255350755 7.621201972575188e-06 -5.022090516825597e-05 19.618768280355066 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.19431585018286673 0.42808447767240154 0.4289610146718217 0.0003949352498606232 0.002160973897031933 0.0026819250707644294 ] [ 0.42808447767240154 0.1887653662761527 0.42880541065215155 0.0037859228250274853 0.0012896902279718409 0.005748547331957921 ] [ 0.4289610146718217 0.42880541065215155 0.1916695728415289 0.002852818537954287 0.0010772773787231984 0.000942026941679406 ] [ 0.0003949352498606232 0.0037859228250274853 0.002852818537954287 0.12823083287802914 0.0005167766555233161 0.0010621817065952193 ] [ 0.002160973897031933 0.0012896902279718409 0.0010772773787231984 0.0005167766555233161 0.12677641292056088 0.00033809903816897787 ] [ 0.0026819250707644294 0.005748547331957921 0.000942026941679406 0.0010621817065952193 0.00033809903816897787 0.12471628219241655 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 89335611369.46602 33433730453.9618 33433549027.89699 432769.6372722359 229388.8903572854 420197.4159229827 ] [ 33433730453.9618 89334565844.90074 33433579978.91966 808591.2101394876 -129376.7894557425 2222985.936722733 ] [ 33433549027.89699 33433579978.91966 89334749737.69511 -2601549.058538329 -157558.3587287454 -216691.4255350755 ] [ 432769.6372722359 808591.2101394876 -2601549.058538329 19618344320.58476 -4336.688977736358 7621.201972575188 ] [ 229388.8903572854 -129376.7894557425 -157558.3587287454 -4336.688977736358 19618352745.21478 -50220.90516825597 ] [ 420197.4159229827 2222985.936722733 -216691.4255350755 7621.201972575188 -50220.90516825597 19618768280.35507 ] ] } "elasticity-matrix" { "source-value" [ [ 0.5575890336288823 0.20867693374072357 0.20867693374072357 0.0 0.0 0.0 ] [ 0.20867693374072357 0.5575890336288823 0.20867693374072357 0.0 0.0 0.0 ] [ 0.20867693374072357 0.20867693374072357 0.5575890336288823 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.12244807511164975 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.12244807511164975 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.12244807511164975 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 557589033.6288823 208676933.7407236 208676933.7407236 0.0 0.0 0.0 ] [ 208676933.7407236 557589033.6288823 208676933.7407236 0.0 0.0 0.0 ] [ 208676933.7407236 208676933.7407236 557589033.6288823 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 122448075.1116498 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 122448075.1116498 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 122448075.1116498 ] ] } "distance-to-isotropy" { "source-value" 0.3877536864307968 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A12B17_cI58_217_g_acg" } "stoichiometric-species" { "source-value" [ "Al" "Mg" ] } "a" { "source-value" 10.468699999999998 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.04687e-09 } "parameter-names" { "source-value" [ "x2" "x3" "z3" "x4" "z4" ] } "parameter-values" { "source-value" [ 0.17961009 0.090035601 0.72406586 0.35686958 0.96263705 ] } "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_719319890483_002-and-MO_093637366498_002-1710527713-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 52.067405051864526 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 52067405051.86452 } } ]