[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "disclaimer" "Elastic constants calculation had an uncertainty or deviation from material symmetry greater than 1%.\nSee pipeline.stdout for calculation details." "prototype-label" { "source-value" "A2B_hP36_163_g3h_i" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 6.7596 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.7596e-10 } "parameter-names" { "source-value" [ "c/a" "x2" "x3" "x4" "x5" "y5" "z5" ] } "parameter-values" { "source-value" [ 0.6630274 0.54364721 0.43337301 0.73404533 0.99987288 0.73020799 0.63124798 ] } "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_573872672238_002-and-MO_959249795837_003-1711749669-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c14" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 1679.3280952896894 -12047.421561026376 3386.364455875162 -1137.4856688613618 8965.98833031734 847.6001661254548 ] "source-unit" "GPa" "source-expand-uncert-value" [ 26674.254390926428 30802.789365613055 8582.04518930793 8696.22595985361 0.054056132678072064 5028.021773713098 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 1679328095289.689 -12047421561026.38 3386364455875.162 -1137485668861.362 8965988330317.34 847600166125.4548 ] } "elasticity-matrix-raw" { "source-value" [ [ 1679.3280952896894 -12047.421561026376 3386.364455875162 -1137.4856688613618 764.6907054876812 -644.1106698511458 ] [ -12047.421561026376 2211.4717380415186 9226.919571774879 -10.548802437796592 -1596.2667272974386 273.9329703889881 ] [ 3386.364455875162 9226.919571774879 8965.98833031734 -641.768539250868 -554.1388155676826 -81.24928247499118 ] [ -1137.4856688613618 -10.548802437796592 -641.768539250868 847.6001661254548 1409.1015199683902 593.4324449360435 ] [ 764.6907054876812 -1596.2667272974386 -554.1388155676826 1409.1015199683902 533.1904760422877 -146.06190612804002 ] [ -644.1106698511458 273.9329703889881 -81.24928247499118 593.4324449360435 -146.06190612804002 1716.2240961973596 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 26674.254390926428 30802.789365613055 8582.04518930793 8696.22595985361 8757.996183619602 7310.218526141204 ] [ 30802.789365613055 14056.077687116223 10665.665426887776 7054.241318700702 1857.6174871430394 8298.933882935271 ] [ 8582.04518930793 10665.665426887776 0.054056132678072064 9485.522447167368 3692.923966450535 1337.2951759268421 ] [ 8696.22595985361 7054.241318700702 9485.522447167368 5028.021773713098 2412.287300565349 4746.059321511765 ] [ 8757.996183619602 1857.6174871430394 3692.923966450535 2412.287300565349 422.37493077391275 1781.0989405355776 ] [ 7310.218526141204 8298.933882935271 1337.2951759268421 4746.059321511765 1781.0989405355776 2555.1211022503862 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 1679328095289.689 -12047421561026.38 3386364455875.162 -1137485668861.362 764690705487.6812 -644110669851.1458 ] [ -12047421561026.38 2211471738041.519 9226919571774.879 -10548802437.79659 -1596266727297.438 273932970388.9881 ] [ 3386364455875.162 9226919571774.879 8965988330317.34 -641768539250.868 -554138815567.6826 -81249282474.99118 ] [ -1137485668861.362 -10548802437.79659 -641768539250.868 847600166125.4548 1409101519968.39 593432444936.0435 ] [ 764690705487.6812 -1596266727297.438 -554138815567.6826 1409101519968.39 533190476042.2877 -146061906128.04 ] [ -644110669851.1458 273932970388.9881 -81249282474.99118 593432444936.0435 -146061906128.04 1716224096197.36 ] ] } "elasticity-matrix" { "source-value" [ [ 10.481541632102745 -75.19409161650886 21.136024654911516 -7.099627182759612 0.0 0.0 ] [ -75.19409161650886 10.481541632102745 21.136024654911516 7.099627182759612 0.0 0.0 ] [ 21.136024654911516 21.136024654911516 55.96129798623847 0.0 0.0 0.0 ] [ -7.099627182759612 7.099627182759612 0.0 5.290304171972192 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 5.290304171972192 -7.099627182759612 ] [ 0.0 0.0 0.0 0.0 -7.099627182759612 42.8378166243058 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 10481541632.10275 -75194091616.50885 21136024654.91151 -7099627182.759612 0.0 0.0 ] [ -75194091616.50885 10481541632.10275 21136024654.91151 7099627182.759612 0.0 0.0 ] [ 21136024654.91151 21136024654.91151 55961297986.23847 0.0 0.0 0.0 ] [ -7099627182.759612 7099627182.759612 0.0 5290304171.972192 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 5290304171.972192 -7099627182.759612 ] [ 0.0 0.0 0.0 0.0 -7099627182.759612 42837816624.3058 ] ] } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "disclaimer" "Elastic constants calculation had an uncertainty or deviation from material symmetry greater than 1%.\nSee pipeline.stdout for calculation details." "prototype-label" { "source-value" "A2B_hP36_163_g3h_i" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 6.7596 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.7596e-10 } "parameter-names" { "source-value" [ "c/a" "x2" "x3" "x4" "x5" "y5" "z5" ] } "parameter-values" { "source-value" [ 0.6630274 0.54364721 0.43337301 0.73404533 0.99987288 0.73020799 0.63124798 ] } "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_573872672238_002-and-MO_959249795837_003-1711749669-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 8011.87480865613 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 8011874808656.13 } } ]