[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A12B_cF52_225_h_b" } "stoichiometric-species" { "source-value" [ "B" "Zr" ] } "a" { "source-value" 6.9136 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.9136e-10 } "parameter-names" { "source-value" [ "y2" ] } "parameter-values" { "source-value" [ 0.3326747 ] } "library-prototype-label" { "source-value" "A12B_cF52_225_i_a-001" } "short-name" { "source-value" [ "UB12" ] } "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_095224163006_002-and-MO_959249795837_003-1710527821-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 4394.964895357049 3061.665908683849 1214.8933945996794 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.04302459549593104 0.04055527794356335 0.001010938787944673 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 4394964895357.049 3061665908683.849 1214893394599.679 ] } "elasticity-matrix-raw" { "source-value" [ [ 4394.964895357049 3061.665908683849 3061.6451819852236 0.0008940707279952412 -0.0011381572837130549 -0.001909039279040289 ] [ 3061.665908683849 4394.891205908309 3061.646691572593 0.014933447760112456 -0.021190449898460913 -0.001520402874765169 ] [ 3061.6451819852236 3061.646691572593 4394.9395456325965 -0.0029165290377385377 0.0006923865059242036 -0.0006051486936908073 ] [ 0.0008940707279952412 0.014933447760112456 -0.0029165290377385377 1214.8933945996794 -0.001248918071057585 -0.0014334657813452028 ] [ -0.0011381572837130549 -0.021190449898460913 0.0006923865059242036 -0.001248918071057585 1214.8965182905913 0.0019484282292970727 ] [ -0.001909039279040289 -0.001520402874765169 -0.0006051486936908073 -0.0014334657813452028 0.0019484282292970727 1214.9072855970571 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.04302459549593104 0.04055527794356335 0.03483330488831909 0.009410907080840787 0.010461332658751009 0.018394089527716654 ] [ 0.04055527794356335 0.07452086539610377 0.024665112264691848 0.0198648987748779 0.045523862265162085 0.1470913633431279 ] [ 0.03483330488831909 0.024665112264691848 0.010283807880491514 0.00421926638580028 0.0750519300325665 0.02027168760126675 ] [ 0.009410907080840787 0.0198648987748779 0.00421926638580028 0.001010938787944673 0.008820664107713184 0.005065096548091136 ] [ 0.010461332658751009 0.045523862265162085 0.0750519300325665 0.008820664107713184 0.0033710538846286405 0.00871270378088685 ] [ 0.018394089527716654 0.1470913633431279 0.02027168760126675 0.005065096548091136 0.00871270378088685 0.009122883785714162 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 4394964895357.049 3061665908683.849 3061645181985.224 894070.7279952412 -1138157.283713055 -1909039.279040289 ] [ 3061665908683.849 4394891205908.309 3061646691572.593 14933447.76011246 -21190449.89846091 -1520402.874765169 ] [ 3061645181985.224 3061646691572.593 4394939545632.597 -2916529.037738538 692386.5059242035 -605148.6936908073 ] [ 894070.7279952412 14933447.76011246 -2916529.037738538 1214893394599.679 -1248918.071057585 -1433465.781345203 ] [ -1138157.283713055 -21190449.89846091 692386.5059242035 -1248918.071057585 1214896518290.591 1948428.229297073 ] [ -1909039.279040289 -1520402.874765169 -605148.6936908073 -1433465.781345203 1948428.229297073 1214907285597.057 ] ] } "elasticity-matrix" { "source-value" [ [ 27.43121350230758 19.109415709455902 19.109415709455902 0.0 0.0 0.0 ] [ 19.109415709455902 27.43121350230758 19.109415709455902 0.0 0.0 0.0 ] [ 19.109415709455902 19.109415709455902 27.43121350230758 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 7.582768209369189 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 7.582768209369189 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 7.582768209369189 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 27431213502.30758 19109415709.4559 19109415709.4559 0.0 0.0 0.0 ] [ 19109415709.4559 27431213502.30758 19109415709.4559 0.0 0.0 0.0 ] [ 19109415709.4559 19109415709.4559 27431213502.30758 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 7582768209.369189 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 7582768209.369189 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 7582768209.369189 ] ] } "distance-to-isotropy" { "source-value" 0.6574496188121159 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A12B_cF52_225_h_b" } "stoichiometric-species" { "source-value" [ "B" "Zr" ] } "a" { "source-value" 6.9136 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.9136e-10 } "parameter-names" { "source-value" [ "y2" ] } "parameter-values" { "source-value" [ 0.3326747 ] } "library-prototype-label" { "source-value" "A12B_cF52_225_i_a-001" } "short-name" { "source-value" [ "UB12" ] } "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_095224163006_002-and-MO_959249795837_003-1710527821-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 3506.079023206173 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 3506079023206.173 } } ]