[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B_hP12_194_ah_f" } "stoichiometric-species" { "source-value" [ "Fe" "Ti" ] } "a" { "source-value" 4.7631 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.7631e-10 } "parameter-names" { "source-value" [ "c/a" "z2" "x3" ] } "parameter-values" { "source-value" [ 1.6137809 0.062362231 0.82866826 ] } "library-prototype-label" { "source-value" "AB2_hP12_194_f_ah-001" } "short-name" { "source-value" [ "MgZn2 Hexagonal 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_405082095384_002-and-MO_260546967793_002-1711749382-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 321.64168711812914 132.8040619277566 127.9428196775938 318.0243779950173 81.00647523134394 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.022960896065949758 0.0630996867797287 0.0021321675619273396 0.0035331117850852674 0.0018087929979180028 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 321641687118.1292 132804061927.7566 127942819677.5938 318024377995.0173 81006475231.34395 ] } "elasticity-matrix-raw" { "source-value" [ [ 321.64168711812914 132.8040619277566 127.9428196775938 -1.525591037889035e-05 9.530384562352855e-06 -5.828638555726904e-05 ] [ 132.8040619277566 321.6418821925908 127.94259662279366 -1.1845376703476524e-05 9.914277820138168e-05 -2.585743353057017e-05 ] [ 127.9428196775938 127.94259662279366 318.0243779950173 -3.1260030403393293e-06 9.497401085444667e-07 -6.29479563803892e-06 ] [ -1.525591037889035e-05 -1.1845376703476524e-05 -3.1260030403393293e-06 81.00647523134394 -6.539617099621635e-07 -1.911557103688882e-05 ] [ 9.530384562352855e-06 9.914277820138168e-05 9.497401085444667e-07 -6.539617099621635e-07 81.00612493950581 1.5985887223418536e-06 ] [ -5.828638555726904e-05 -2.585743353057017e-05 -6.29479563803892e-06 -1.911557103688882e-05 1.5985887223418536e-06 94.39791345144322 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.022960896065949758 0.0630996867797287 0.0021321675619273396 0.00011364772463408535 0.0002844569308966151 0.00024182480134006735 ] [ 0.0630996867797287 0.022978431225396397 0.0024454267615345135 5.576104935217843e-05 0.00028918508538163093 0.0002193649910442968 ] [ 0.0021321675619273396 0.0024454267615345135 0.0035331117850852674 5.959893723021908e-05 0.00014809261153690407 2.2437845218346097e-05 ] [ 0.00011364772463408535 5.576104935217843e-05 5.959893723021908e-05 0.0018087929979180028 1.0800369803842105e-05 8.314927950956759e-06 ] [ 0.0002844569308966151 0.00028918508538163093 0.00014809261153690407 1.0800369803842105e-05 0.0005349854634600928 8.934774615724079e-06 ] [ 0.00024182480134006735 0.0002193649910442968 2.2437845218346097e-05 8.314927950956759e-06 8.934774615724079e-06 6.264156670830988e-05 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 321641687118.1292 132804061927.7566 127942819677.5938 -15255.91037889035 9530.384562352856 -58286.38555726904 ] [ 132804061927.7566 321641882192.5908 127942596622.7937 -11845.37670347652 99142.77820138168 -25857.43353057017 ] [ 127942819677.5938 127942596622.7937 318024377995.0173 -3126.003040339329 949.7401085444667 -6294.795638038921 ] [ -15255.91037889035 -11845.37670347652 -3126.003040339329 81006475231.34395 -653.9617099621635 -19115.57103688882 ] [ 9530.384562352856 99142.77820138168 949.7401085444667 -653.9617099621635 81006124939.50581 1598.588722341854 ] [ -58286.38555726904 -25857.43353057017 -6294.795638038921 -19115.57103688882 1598.588722341854 94397913451.44322 ] ] } "elasticity-matrix" { "source-value" [ [ 2.0075295254122905 0.8288977644764581 0.7985562766089378 0.0 0.0 0.0 ] [ 0.8288977644764581 2.0075295254122905 0.7985562766089378 0.0 0.0 0.0 ] [ 0.7985562766089378 0.7985562766089378 1.9849520575092472 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.5056026544120693 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.5056026544120693 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.5893158804679162 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 2007529525.412291 828897764.4764581 798556276.6089377 0.0 0.0 0.0 ] [ 828897764.4764581 2007529525.412291 798556276.6089377 0.0 0.0 0.0 ] [ 798556276.6089377 798556276.6089377 1984952057.509247 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 505602654.4120693 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 505602654.4120693 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 589315880.4679161 ] ] } "distance-to-isotropy" { "source-value" 0.17710244367381114 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B_hP12_194_ah_f" } "stoichiometric-species" { "source-value" [ "Fe" "Ti" ] } "a" { "source-value" 4.7631 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.7631e-10 } "parameter-names" { "source-value" [ "c/a" "z2" "x3" ] } "parameter-values" { "source-value" [ 1.6137809 0.062362231 0.82866826 ] } "library-prototype-label" { "source-value" "AB2_hP12_194_f_ah-001" } "short-name" { "source-value" [ "MgZn2 Hexagonal 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_405082095384_002-and-MO_260546967793_002-1711749382-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 193.15982918711546 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 193159829187.1154 } } ]