[ { "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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-4.3374808575214576e-13 ] [ -11298.482519586874 -12195.746576960728 -11298.482519586874 4.3374808575214576e-13 4.999087907106809e-30 -4.3374808575214576e-13 ] [ -11298.482519586874 -11298.482519586874 -12195.746576960728 4.3374808575214576e-13 9.483503163235469e-15 -3.9305063776220357e-13 ] [ 3.9305063776220357e-13 4.3374808575214576e-13 4.3374808575214576e-13 -721.2411645588502 -2.5090475576588845e-14 1.4599512754033153e-29 ] [ -9.483503163235469e-15 4.999087907106809e-30 9.483503163235469e-15 -2.5090475576588845e-14 -721.2411645588502 2.5090475576588845e-14 ] [ -4.3374808575214576e-13 -4.3374808575214576e-13 -3.9305063776220357e-13 1.4599512754033153e-29 2.5090475576588845e-14 -721.2411645588502 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 8479.44128739445 6141.377894220779 6141.377894220779 2.136457257757866e-13 1.8212411234829353e-13 1.8212411234829353e-13 ] [ 6141.377894220779 8479.44128739445 6141.377894220779 1.8212411234829353e-13 2.5678197701555448e-30 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"prototype-label" { "source-value" "A_cI82_217_acgh" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 12.347119037943026 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.234711903794303e-09 } "parameter-names" { "source-value" [ "x2" "x3" "z3" "x4" "y4" "z4" ] } "parameter-values" { "source-value" [ 0.6047664495386371 0.8980642117671265 0.2873755892192499 0.6275634262684424 0.7562448789633089 0.02973642577002411 ] } "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_920273982077_000" ] ] } "coordinates-file" { "source-value" "instance-2.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-2.poscar" } "isothermal-bulk-modulus" { "source-value" -11597.570538452857 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" -11597570538452.86 } } ]