[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "disclaimer" "Elastic constants calculation had a relative 95% uncertainty greater than 0.02 and/or relative deviation from material symmetry greater than 0.01.\nSee stdout and logs for calculation details." 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0.02000492429293697 0.2574758341990399 5535394083.939456 ] ] } "elasticity-matrix" { "source-value" [ [ -30034.652387742968 20960.806289737793 893.8055900975612 -3.931097884815531e-13 5.753754891278582e-13 4.0726598501624123e-14 ] [ 20960.806289737793 -30034.652387742968 893.8055900975612 6.397415416672503e-13 -4.549051210953047e-13 4.0726598501624123e-14 ] [ 893.8055900975612 893.8055900975612 1306.6588527887297 2.633693597614225e-14 -6.400196916761379e-14 -8.034639649541087e-15 ] [ -3.9310978848155305e-13 6.397415416672503e-13 2.633693597614224e-14 18.591402804436314 -1.6709590305522337e-16 -7.546531718578246e-16 ] [ 5.753754891278582e-13 -4.549051210953046e-13 -6.400196916761378e-14 -1.6709590305522337e-16 18.591402804436314 5.307067909624718e-16 ] [ 4.0726598501624123e-14 4.0726598501624123e-14 -8.034639649541087e-15 -7.546531718578246e-16 5.307067909624717e-16 5.535394083939455 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 12550.96696121458 10777.304185569708 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"prototype-label" { "source-value" "A_tI8_139_h" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 6.217634654533401 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.217634654533401e-10 } "parameter-names" { "source-value" [ "c/a" "x1" ] } "parameter-values" { "source-value" [ 0.6188277773215087 0.1863402443119411 ] } "short-name" { "source-value" [ "Hypothetical Tetrahedrally Bonded Carbon with 4-Member Rings Model Structure" ] } "library-prototype-label" { "source-value" "A_tI8_139_h-001" } "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 } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_322136828324_000" ] ] } "coordinates-file" { "source-value" "instance-2.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-2.poscar" } "isothermal-bulk-modulus" { "source-value" 1340.6269781101798 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 1340626978110.18 } } ]