[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A_mP32_14_8e" } "stoichiometric-species" { "source-value" [ "Se" ] } "a" { "source-value" 11.2049 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.12049e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "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" [ 0.78296995 1.3570045 142.0416 0.42987275 4.1005846e-05 0.17283149 0.96877939 0.12370048 0.050187028 0.857848 0.36933278 0.87572985 0.018111706 0.85617889 0.74352515 0.37285576 0.24873618 0.28316583 0.32478366 0.10741311 0.93002117 0.72434555 0.098306986 0.56282889 0.56193523 0.15110079 0.6383511 ] } "binding-potential-energy-per-atom" { "source-value" -2.147286522306657 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.440332292542845e-19 } "binding-potential-energy-per-formula" { "source-value" -2.147286522306657 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.440332292542845e-19 } "coordinates-file" { "source-value" "instance-1.poscar" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 2 "prototype-label" { "source-value" "A_mP32_14_8e" } "stoichiometric-species" { "source-value" [ "Se" ] } "a" { "source-value" 11.2049 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.12049e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "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" [ 0.78296995 1.3570045 142.0416 0.42987275 4.1005846e-05 0.17283149 0.96877939 0.12370048 0.050187028 0.857848 0.36933278 0.87572985 0.018111706 0.85617889 0.74352515 0.37285576 0.24873618 0.28316583 0.32478366 0.10741311 0.93002117 0.72434555 0.098306986 0.56282889 0.56193523 0.15110079 0.6383511 ] } "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" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 3 "prototype-label" { "source-value" "A_mP32_14_8e" } "stoichiometric-species" { "source-value" [ "Se" ] } "a" { "source-value" 10.6975 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.06975e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "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" [ 0.94691283 1.0080206 99.2364 0.30685001 0.70813306 0.84690261 0.11407972 0.64902207 0.9874218 0.098076221 0.38936037 0.87729798 0.30459018 0.45427575 0.73105861 0.50387444 0.56942511 0.61191742 0.70115373 0.45574494 0.80368164 0.7168218 0.70461303 0.92350529 0.5040817 0.63713838 0.056426764 ] } "binding-potential-energy-per-atom" { "source-value" -2.1275964981054174 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.408785395844725e-19 } "binding-potential-energy-per-formula" { "source-value" -2.1275964981054174 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.408785395844725e-19 } "coordinates-file" { "source-value" "instance-3.poscar" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 4 "prototype-label" { "source-value" "A_mP32_14_8e" } "stoichiometric-species" { "source-value" [ "Se" ] } "a" { "source-value" 10.6975 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.06975e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "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" [ 0.94691283 1.0080206 99.2364 0.30685001 0.70813306 0.84690261 0.11407972 0.64902207 0.9874218 0.098076221 0.38936037 0.87729798 0.30459018 0.45427575 0.73105861 0.50387444 0.56942511 0.61191742 0.70115373 0.45574494 0.80368164 0.7168218 0.70461303 0.92350529 0.5040817 0.63713838 0.056426764 ] } "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-4.poscar" } } ]