[ { "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" [ "Ni" "Zr" ] } "a" { "source-value" 7.02 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.02e-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_634578115009_002-and-MO_306032198193_000-1711748637-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 474.40876129378256 233.75715397789386 132.08732040808786 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.006305352565608792 0.013635377326234634 0.0020687597369148433 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 474408761293.7825 233757153977.8939 132087320408.0879 ] } "elasticity-matrix-raw" { "source-value" [ [ 474.40876129378256 233.75715397789386 233.7571018744529 -4.2814966084200275e-05 0.001762662444112463 0.00019825542698183695 ] [ 233.75715397789386 474.4087917647826 233.75721235553738 -0.0002056702185524287 0.0006202247468174084 -4.2916089636392154e-05 ] [ 233.7571018744529 233.75721235553738 474.40872148418293 0.0003240163708207039 0.00034515849874745184 0.0002179965967549342 ] [ -4.2814966084200275e-05 -0.0002056702185524287 0.0003240163708207039 132.08732040808786 1.0271828978708e-05 -0.0002378534298741421 ] [ 0.001762662444112463 0.0006202247468174084 0.00034515849874745184 1.0271828978708e-05 132.08711311180602 -4.0627627880284165e-05 ] [ 0.00019825542698183695 -4.2916089636392154e-05 0.0002179965967549342 -0.0002378534298741421 -4.0627627880284165e-05 132.0873145958374 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.006305352565608792 0.013635377326234634 0.013451358380837278 0.0024544163523220917 0.001950056081480766 0.0008295699787724027 ] [ 0.013635377326234634 0.0060014109038527726 0.013683881056698875 0.00046829609985757 0.006485179802104174 0.0059267294344367205 ] [ 0.013451358380837278 0.013683881056698875 0.006520121111855204 0.002489940769229921 0.003120980370950734 0.004664207914624867 ] [ 0.0024544163523220917 0.00046829609985757 0.002489940769229921 0.0020687597369148433 0.00048807757389285583 0.0012216909702571104 ] [ 0.001950056081480766 0.006485179802104174 0.003120980370950734 0.00048807757389285583 0.002230663393493058 0.0037802129721654725 ] [ 0.0008295699787724027 0.0059267294344367205 0.004664207914624867 0.0012216909702571104 0.0037802129721654725 0.0018312588728123485 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 474408761293.7825 233757153977.8939 233757101874.4529 -42814.96608420028 1762662.444112463 198255.4269818369 ] [ 233757153977.8939 474408791764.7826 233757212355.5374 -205670.2185524287 620224.7468174085 -42916.08963639216 ] [ 233757101874.4529 233757212355.5374 474408721484.1829 324016.3708207039 345158.4987474519 217996.5967549342 ] [ -42814.96608420028 -205670.2185524287 324016.3708207039 132087320408.0879 10271.828978708 -237853.4298741421 ] [ 1762662.444112463 620224.7468174085 345158.4987474519 10271.828978708 132087113111.806 -40627.62788028416 ] [ 198255.4269818369 -42916.08963639216 217996.5967549342 -237853.4298741421 -40627.62788028416 132087314595.8374 ] ] } "elasticity-matrix" { "source-value" [ [ 2.961026613014116 1.4589974097935225 1.4589974097935225 0.0 0.0 0.0 ] [ 1.4589974097935225 2.961026613014116 1.4589974097935225 0.0 0.0 0.0 ] [ 1.4589974097935225 1.4589974097935225 2.961026613014116 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.8244242157405464 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.8244242157405464 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.8244242157405464 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 2961026613.014116 1458997409.793523 1458997409.793523 0.0 0.0 0.0 ] [ 1458997409.793523 2961026613.014116 1458997409.793523 0.0 0.0 0.0 ] [ 1458997409.793523 1458997409.793523 2961026613.014116 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 824424215.7405463 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 824424215.7405463 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 824424215.7405463 ] ] } "distance-to-isotropy" { "source-value" 0.1021607867099422 } } { "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" [ "Ni" "Zr" ] } "a" { "source-value" 7.02 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.02e-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_634578115009_002-and-MO_306032198193_000-1711748637-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 313.97435676678055 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 313974356766.7805 } } ]