[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B_cF24_227_c_b" } "stoichiometric-species" { "source-value" [ "Fe" "Nb" ] } "a" { "source-value" 7.1408 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.1408e-10 } "library-prototype-label" { "source-value" "A2B_cF24_227_d_a" } "short-name" { "source-value" [ "Cu2Mg Cubic Laves" ] } "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_907402314345_002-and-MO_959249795837_003-1711748489-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 2644.526074294131 1380.2846651819777 928.499667113938 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.016163038441882216 0.017017830301690275 0.007458678858385062 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 2644526074294.131 1380284665181.978 928499667113.938 ] } "elasticity-matrix-raw" { "source-value" [ [ 2644.526074294131 1380.2846651819777 1380.2846459738669 -0.0032463345170307472 0.0010253564871924017 -0.0003155804205165095 ] [ 1380.2846651819777 2644.525867544139 1380.2846612168646 -0.00022832630426393726 -0.00017029939426229952 0.001302663273287484 ] [ 1380.2846459738669 1380.2846612168646 2644.5260068021944 0.0002142732044602901 0.0021938090422133523 0.0003813130661188242 ] [ -0.0032463345170307472 -0.00022832630426393726 0.0002142732044602901 928.499667113938 -0.000272281569840281 -1.342592458336168e-05 ] [ 0.0010253564871924017 -0.00017029939426229952 0.0021938090422133523 -0.000272281569840281 928.4996841577076 9.106867909216513e-05 ] [ -0.0003155804205165095 0.001302663273287484 0.0003813130661188242 -1.342592458336168e-05 9.106867909216513e-05 928.4996681141575 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.016163038441882216 0.017017830301690275 0.017531648530503822 0.00606745254570729 0.0008108441401879614 0.0020074523591797995 ] [ 0.017017830301690275 0.015037720018297621 0.016163994083181397 0.002000096699605085 0.011879110046369495 0.0012212457366930158 ] [ 0.017531648530503822 0.016163994083181397 0.015528873970591795 0.0018277429806072855 0.002189737858869129 0.0063608935023762485 ] [ 0.00606745254570729 0.002000096699605085 0.0018277429806072855 0.007458678858385062 0.0002714675460573803 0.0006153779760966105 ] [ 0.0008108441401879614 0.011879110046369495 0.002189737858869129 0.0002714675460573803 0.009077073535438282 0.0012749153792259718 ] [ 0.0020074523591797995 0.0012212457366930158 0.0063608935023762485 0.0006153779760966105 0.0012749153792259718 0.005759285789060436 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 2644526074294.131 1380284665181.978 1380284645973.867 -3246334.517030747 1025356.487192402 -315580.4205165095 ] [ 1380284665181.978 2644525867544.139 1380284661216.865 -228326.3042639373 -170299.3942622995 1302663.273287484 ] [ 1380284645973.867 1380284661216.865 2644526006802.194 214273.2044602901 2193809.042213352 381313.0661188242 ] [ -3246334.517030747 -228326.3042639373 214273.2044602901 928499667113.938 -272281.569840281 -13425.92458336168 ] [ 1025356.487192402 -170299.3942622995 2193809.042213352 -272281.569840281 928499684157.7076 91068.67909216513 ] [ -315580.4205165095 1302663.273287484 381313.0661188242 -13425.92458336168 91068.67909216513 928499668114.1576 ] ] } "elasticity-matrix" { "source-value" [ [ 16.505833626343044 8.61505933405003 8.61505933405003 0.0 0.0 0.0 ] [ 8.61505933405003 16.505833626343044 8.61505933405003 0.0 0.0 0.0 ] [ 8.61505933405003 8.61505933405003 16.505833626343044 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 5.795239145671212 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 5.795239145671212 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 5.795239145671212 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 16505833626.34304 8615059334.050032 8615059334.050032 0.0 0.0 0.0 ] [ 8615059334.050032 16505833626.34304 8615059334.050032 0.0 0.0 0.0 ] [ 8615059334.050032 8615059334.050032 16505833626.34304 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 5795239145.671211 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 5795239145.671211 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 5795239145.671211 ] ] } "distance-to-isotropy" { "source-value" 0.4211873974198931 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B_cF24_227_c_b" } "stoichiometric-species" { "source-value" [ "Fe" "Nb" ] } "a" { "source-value" 7.1408 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.1408e-10 } "library-prototype-label" { "source-value" "A2B_cF24_227_d_a" } "short-name" { "source-value" [ "Cu2Mg Cubic Laves" ] } "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_907402314345_002-and-MO_959249795837_003-1711748489-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 1801.698432595821 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 1801698432595.821 } } ]