[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A_aP24_2_12i" } "stoichiometric-species" { "source-value" [ "P" ] } "a" { "source-value" 10.2181 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.02181e-09 } "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" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" ] } "parameter-values" { "source-value" [ 0.60428064 0.82629843 111.6217 81.3804 95.8883 0.6746833 0.053795778 0.91201182 0.4535644 0.58860371 0.19628431 0.24267989 0.21275804 0.007091043 0.64177481 0.82039235 0.23625161 0.049255161 0.88551106 0.36486383 0.83215919 0.31967222 0.032094387 0.72579073 0.53514575 0.29261564 0.53411971 0.35385847 0.28373635 0.24952565 0.072248325 0.36086816 0.91824948 0.059740896 0.10528725 0.12952555 0.61545046 0.41824402 0.31870846 0.79811991 0.44097883 ] } "binding-potential-energy-per-atom" { "source-value" -2.7077656835708783 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.338318908564299e-19 } "binding-potential-energy-per-formula" { "source-value" -2.7077656835708783 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.338318908564299e-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_aP24_2_12i" } "stoichiometric-species" { "source-value" [ "P" ] } "a" { "source-value" 10.2181 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.02181e-09 } "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" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" ] } "parameter-values" { "source-value" [ 0.60428064 0.82629843 111.6217 81.3804 95.8883 0.6746833 0.053795778 0.91201182 0.4535644 0.58860371 0.19628431 0.24267989 0.21275804 0.007091043 0.64177481 0.82039235 0.23625161 0.049255161 0.88551106 0.36486383 0.83215919 0.31967222 0.032094387 0.72579073 0.53514575 0.29261564 0.53411971 0.35385847 0.28373635 0.24952565 0.072248325 0.36086816 0.91824948 0.059740896 0.10528725 0.12952555 0.61545046 0.41824402 0.31870846 0.79811991 0.44097883 ] } "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" } } ]