[ { "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." 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calculation details." "prototype-label" { "source-value" "A2BC_aP16_2_4i_2i_2i" } "stoichiometric-species" { "source-value" [ "Cl" "O" "Si" ] } "a" { "source-value" 6.7984 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.7984e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "x1" "y1" "z1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" ] } "parameter-values" { "source-value" [ 1.609614 1.5917569 87.4758 77.8812 75.2054 0.0039329151 0.62208127 0.62829825 0.56162866 0.68464794 0.97834931 0.96902275 0.75371969 0.23823705 0.31946387 0.0020486155 0.35878031 0.5465128 0.66174283 0.49279763 0.55835019 0.48494616 0.66515817 0.45869712 0.62879958 0.63541914 0.48743585 0.64599618 0.36077435 ] } "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_483989840929_001-and-SM_282799919035_000-1711747359-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 1.741202433059516 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 1741202433.059516 } } ]