[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A10B3_hP26_194_ahk_h" } "stoichiometric-species" { "source-value" [ "Al" "Mn" ] } "a" { "source-value" 7.5156 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.5156e-10 } "parameter-names" { "source-value" [ "c/a" "x2" "x3" "x4" "z4" ] } "parameter-values" { "source-value" [ 1.0103252 0.5452406 0.88240115 0.79605205 0.9315291 ] } "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_188364898751_002-and-MO_137572817842_000-1710527379-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 354.94985852998593 190.54512532997222 151.77223417926953 252.60182871792648 91.59398618069628 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.034524089226762554 0.00474967531994828 0.01848344199503815 0.052016725313955736 0.004674904804002145 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 354949858529.986 190545125329.9722 151772234179.2695 252601828717.9265 91593986180.69627 ] } "elasticity-matrix-raw" { "source-value" [ [ 354.94985852998593 190.54512532997222 151.77223417926953 -2.9041849009201723e-05 -0.0011154821588500478 0.0009174939166371055 ] [ 190.54512532997222 354.91283169387475 151.77349956652137 -0.0014709379371337797 -2.2914919937078155e-05 -0.00011639349077512637 ] [ 151.77223417926953 151.77349956652137 252.60182871792648 6.826814504560804e-07 -0.0001888016722685918 -0.002668435378499272 ] [ -2.9041849009201723e-05 -0.0014709379371337797 6.826814504560804e-07 91.59398618069628 0.00041326029805622785 0.0005100775273287622 ] [ -0.0011154821588500478 -2.2914919937078155e-05 -0.0001888016722685918 0.00041326029805622785 91.5966426340646 0.0002274406640196482 ] [ 0.0009174939166371055 -0.00011639349077512637 -0.002668435378499272 0.0005100775273287622 0.0002274406640196482 82.19311904511018 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.034524089226762554 0.00474967531994828 0.01848344199503815 0.005925530748546108 0.0016097781784317608 0.0030862476932329496 ] [ 0.00474967531994828 0.08808240807646531 0.03675456595197118 0.0062956206686729825 0.0023020968903570216 0.005878391399861078 ] [ 0.01848344199503815 0.03675456595197118 0.052016725313955736 0.004619674059648792 0.0017018151749916618 0.00822875828296104 ] [ 0.005925530748546108 0.0062956206686729825 0.004619674059648792 0.004674904804002145 0.0013578770387088603 0.0011770927496342687 ] [ 0.0016097781784317608 0.0023020968903570216 0.0017018151749916618 0.0013578770387088603 0.006259650598571168 0.0005663062216150564 ] [ 0.0030862476932329496 0.005878391399861078 0.00822875828296104 0.0011770927496342687 0.0005663062216150564 0.01295008925977044 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 354949858529.986 190545125329.9722 151772234179.2695 -29041.84900920172 -1115482.158850048 917493.9166371055 ] [ 190545125329.9722 354912831693.8748 151773499566.5214 -1470937.93713378 -22914.91993707816 -116393.4907751264 ] [ 151772234179.2695 151773499566.5214 252601828717.9265 682.6814504560805 -188801.6722685918 -2668435.378499272 ] [ -29041.84900920172 -1470937.93713378 682.6814504560805 91593986180.69627 413260.2980562279 510077.5273287622 ] [ -1115482.158850048 -22914.91993707816 -188801.6722685918 413260.2980562279 91596642634.06459 227440.6640196482 ] [ 917493.9166371055 -116393.4907751264 -2668435.378499272 510077.5273287622 227440.6640196482 82193119045.11018 ] ] } "elasticity-matrix" { "source-value" [ [ 2.2154227812458784 1.1892891386395907 0.9472877846856017 0.0 0.0 0.0 ] [ 1.1892891386395907 2.2154227812458784 0.9472877846856017 0.0 0.0 0.0 ] [ 0.9472877846856017 0.9472877846856017 1.5766166191577378 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.5716847006228408 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.5716847006228408 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.5130668213031438 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 2215422781.245878 1189289138.639591 947287784.6856017 0.0 0.0 0.0 ] [ 1189289138.639591 2215422781.245878 947287784.6856017 0.0 0.0 0.0 ] [ 947287784.6856017 947287784.6856017 1576616619.157738 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 571684700.6228409 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 571684700.6228409 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 513066821.3031439 ] ] } "distance-to-isotropy" { "source-value" 0.34812491519805927 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A10B3_hP26_194_ahk_h" } "stoichiometric-species" { "source-value" [ "Al" "Mn" ] } "a" { "source-value" 7.5156 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.5156e-10 } "parameter-names" { "source-value" [ "c/a" "x2" "x3" "x4" "z4" ] } "parameter-values" { "source-value" [ 1.0103252 0.5452406 0.88240115 0.79605205 0.9315291 ] } "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_188364898751_002-and-MO_137572817842_000-1710527379-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 206.7644099564149 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 206764409956.4149 } } ]