[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B_hP36_194_ghk_k" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 9.7882 "source-unit" "angstrom" "si-unit" "m" "si-value" 9.7882e-10 } "parameter-names" { "source-value" [ "c/a" "x2" "x3" "z3" "x4" "z4" ] } "parameter-values" { "source-value" [ 1.0788296 0.47172957 0.24617689 0.40362516 0.43506423 0.39076046 ] } "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_611778767816_002-and-SM_887826436433_000-1711749867-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 64.1335410377542 30.22366562461543 83.742539575251 231.91666454720246 51.71500280701938 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.0004806005365505637 0.004903605095234748 0.025035186484856996 0.04857067060358552 0.0010503022445474115 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 64133541037.7542 30223665624.61543 83742539575.251 231916664547.2025 51715002807.01938 ] } "elasticity-matrix-raw" { "source-value" [ [ 64.1335410377542 30.22366562461543 83.742539575251 -3.051375171664967e-06 5.8807002487152236e-05 -3.35299712794284e-05 ] [ 30.22366562461543 64.13331802474852 83.74251992836778 -6.950746903760224e-05 -1.359201357653756e-05 -2.2903619060782153e-05 ] [ 83.742539575251 83.74251992836778 231.91666454720246 -0.00023061629256346123 0.00011709319166127161 -2.8469138379436746e-05 ] [ -3.051375171664967e-06 -6.950746903760224e-05 -0.00023061629256346123 51.71500280701938 -4.925475916706575e-05 4.557467556691908e-05 ] [ 5.8807002487152236e-05 -1.359201357653756e-05 0.00011709319166127161 -4.925475916706575e-05 51.716448355137736 0.0001238182757436702 ] [ -3.35299712794284e-05 -2.2903619060782153e-05 -2.8469138379436746e-05 4.557467556691908e-05 0.0001238182757436702 16.954859045137 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.0004806005365505637 0.004903605095234748 0.025035186484856996 9.611981467383765e-05 0.0001548824542088031 0.00011855575122629766 ] [ 0.004903605095234748 0.0007938957447832144 0.025210262757240785 0.000619546783237561 0.00041574043380605434 0.0015209147710474305 ] [ 0.025035186484856996 0.025210262757240785 0.04857067060358552 0.0005499366665510496 0.00014247257044550896 0.0022906073052325546 ] [ 9.611981467383765e-05 0.000619546783237561 0.0005499366665510496 0.0010503022445474115 3.895874241706069e-05 3.9403051067703704e-05 ] [ 0.0001548824542088031 0.00041574043380605434 0.00014247257044550896 3.895874241706069e-05 0.0025104472056784043 0.0003036435997546102 ] [ 0.00011855575122629766 0.0015209147710474305 0.0022906073052325546 3.9403051067703704e-05 0.0003036435997546102 0.00028480671295893654 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 64133541037.7542 30223665624.61543 83742539575.251 -3051.375171664967 58807.00248715223 -33529.9712794284 ] [ 30223665624.61543 64133318024.74852 83742519928.36778 -69507.46903760223 -13592.01357653756 -22903.61906078215 ] [ 83742539575.251 83742519928.36778 231916664547.2025 -230616.2925634612 117093.1916612716 -28469.13837943675 ] [ -3051.375171664967 -69507.46903760223 -230616.2925634612 51715002807.01938 -49254.75916706575 45574.67556691908 ] [ 58807.00248715223 -13592.01357653756 117093.1916612716 -49254.75916706575 51716448355.13773 123818.2757436702 ] [ -33529.9712794284 -22903.61906078215 -28469.13837943675 45574.67556691908 123818.2757436702 16954859045.137 ] ] } "elasticity-matrix" { "source-value" [ [ 0.40029008166235125 0.1886412848136813 0.522679824983569 0.0 0.0 0.0 ] [ 0.1886412848136813 0.40029008166235125 0.522679824983569 0.0 0.0 0.0 ] [ 0.522679824983569 0.522679824983569 1.4475099782157703 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.3227796619650898 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.3227796619650898 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.10582439842433497 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 400290081.6623513 188641284.8136813 522679824.983569 0.0 0.0 0.0 ] [ 188641284.8136813 400290081.6623513 522679824.983569 0.0 0.0 0.0 ] [ 522679824.983569 522679824.983569 1447509978.21577 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 322779661.9650898 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 322779661.9650898 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 105824398.424335 ] ] } "distance-to-isotropy" { "source-value" 1.757604664324358 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B_hP36_194_ghk_k" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 9.7882 "source-unit" "angstrom" "si-unit" "m" "si-value" 9.7882e-10 } "parameter-names" { "source-value" [ "c/a" "x2" "x3" "z3" "x4" "z4" ] } "parameter-values" { "source-value" [ 1.0788296 0.47172957 0.24617689 0.40362516 0.43506423 0.39076046 ] } "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_611778767816_002-and-SM_887826436433_000-1711749867-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 35.200024468255634 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 35200024468.25563 } } ]