[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A15B19_hP68_176_h2i_efh2i" } "stoichiometric-species" { "source-value" [ "Mo" "Se" ] } "a" { "source-value" 9.5347 "source-unit" "angstrom" "si-unit" "m" "si-value" 9.5347e-10 } "parameter-names" { "source-value" [ "c/a" "z1" "z2" "x3" "y3" "x4" "y4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" ] } "parameter-values" { "source-value" [ 2.0942452 0.17322822 0.037289051 0.40345233 0.88962278 0.67964495 0.89612029 0.15327135 0.97828798 0.063073845 0.69630634 0.5281511 0.63315909 0.34167128 0.30537159 0.039181508 0.38739174 0.38370727 0.63114745 ] } "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_351319834357_002-and-MO_152208847456_001-1710528092-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 81.58629663123727 22.81891251778191 28.088658147106138 216.90552011620207 32.136715467979975 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.011408982260662549 0.08269836283983689 0.10703909919651555 0.024709457140828516 0.0045177446457955964 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 81586296631.23727 22818912517.78191 28088658147.10614 216905520116.2021 32136715467.97998 ] } "elasticity-matrix-raw" { "source-value" [ [ 81.58629663123727 22.81891251778191 28.088658147106138 0.00023452484332751628 -8.208782079530782e-05 -0.00018520903557435242 ] [ 22.81891251778191 81.59630024595842 28.1078478335077 -4.2121949744185815e-05 -0.00010834467422356622 7.645879158907248e-05 ] [ 28.088658147106138 28.1078478335077 216.90552011620207 6.801952715907041e-05 7.625495360716394e-05 -0.005151805606552656 ] [ 0.00023452484332751628 -4.2121949744185815e-05 6.801952715907041e-05 32.136715467979975 -0.00126226245092779 -1.1074783723530796e-06 ] [ -8.208782079530782e-05 -0.00010834467422356622 7.625495360716394e-05 -0.00126226245092779 32.136723008102145 -4.5901481403672794e-06 ] [ -0.00018520903557435242 7.645879158907248e-05 -0.005151805606552656 -1.1074783723530796e-06 -4.5901481403672794e-06 29.367097091132923 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.011408982260662549 0.08269836283983689 0.10703909919651555 0.006383188167388362 0.0010820572054403774 0.002706778143336506 ] [ 0.08269836283983689 0.12275798521077805 0.05650887356652539 0.0013734076763259986 0.00022297981136488215 0.001123546050663804 ] [ 0.10703909919651555 0.05650887356652539 0.024709457140828516 5.7857738019171456e-05 0.00018413441674085913 0.0069627077153405405 ] [ 0.006383188167388362 0.0013734076763259986 5.7857738019171456e-05 0.0045177446457955964 0.0084596476350144 0.0005779343703378796 ] [ 0.0010820572054403774 0.00022297981136488215 0.00018413441674085913 0.0084596476350144 0.0045259528535843046 0.00017872022278141769 ] [ 0.002706778143336506 0.001123546050663804 0.0069627077153405405 0.0005779343703378796 0.00017872022278141769 0.022624874930731387 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 81586296631.23727 22818912517.78191 28088658147.10614 234524.8433275163 -82087.82079530782 -185209.0355743524 ] [ 22818912517.78191 81596300245.95842 28107847833.5077 -42121.94974418582 -108344.6742235662 76458.79158907248 ] [ 28088658147.10614 28107847833.5077 216905520116.2021 68019.5271590704 76254.95360716394 -5151805.606552656 ] [ 234524.8433275163 -42121.94974418582 68019.5271590704 32136715467.97998 -1262262.45092779 -1107.47837235308 ] [ -82087.82079530782 -108344.6742235662 76254.95360716394 -1262262.45092779 32136723008.10215 -4590.14814036728 ] [ -185209.0355743524 76458.79158907248 -5151805.606552656 -1107.47837235308 -4590.14814036728 29367097091.13292 ] ] } "elasticity-matrix" { "source-value" [ [ 0.5092216149708859 0.1424244507224675 0.1753156161589781 0.0 0.0 0.0 ] [ 0.1424244507224675 0.5092216149708859 0.1753156161589781 0.0 0.0 0.0 ] [ 0.1753156161589781 0.1753156161589781 1.3538177832597298 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.20058160286931068 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.20058160286931068 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.1833985821242092 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 509221614.9708859 142424450.7224675 175315616.1589781 0.0 0.0 0.0 ] [ 142424450.7224675 509221614.9708859 175315616.1589781 0.0 0.0 0.0 ] [ 175315616.1589781 175315616.1589781 1353817783.25973 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 200581602.8693107 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 200581602.8693107 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 183398582.1242092 ] ] } "distance-to-isotropy" { "source-value" 0.9106058374621213 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A15B19_hP68_176_h2i_efh2i" } "stoichiometric-species" { "source-value" [ "Mo" "Se" ] } "a" { "source-value" 9.5347 "source-unit" "angstrom" "si-unit" "m" "si-value" 9.5347e-10 } "parameter-names" { "source-value" [ "c/a" "z1" "z2" "x3" "y3" "x4" "y4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" ] } "parameter-values" { "source-value" [ 2.0942452 0.17322822 0.037289051 0.40345233 0.88962278 0.67964495 0.89612029 0.15327135 0.97828798 0.063073845 0.69630634 0.5281511 0.63315909 0.34167128 0.30537159 0.039181508 0.38739174 0.38370727 0.63114745 ] } "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_351319834357_002-and-MO_152208847456_001-1710528092-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 49.475646201312074 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 49475646201.31207 } } ]