[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A3B8C2_mP52_14_3e_8e_2e" } "stoichiometric-species" { "source-value" [ "C" "H" "O" ] } "a" { "source-value" 9.1221 "source-unit" "angstrom" "si-unit" "m" "si-value" 9.1221e-10 } "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" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" "x13" "y13" "z13" ] } "parameter-values" { "source-value" [ 0.82926081 1.0085397 140.9353 0.69927771 0.56171018 0.35284973 0.83504605 0.82314276 0.58412087 0.20073836 0.84087328 0.73439487 0.5955365 0.51536262 0.36545587 0.87089721 0.50046471 0.49755854 0.61961097 0.51024147 0.19205943 0.75613901 0.77370598 0.62352507 0.82496343 0.96752947 0.57730485 0.19770236 0.98556325 0.73811702 0.11995525 0.80650809 0.56802152 0.38253153 0.79797242 0.87127852 0.71654221 0.75479126 0.36388346 0.07557116 0.76089147 0.76002062 ] } "binding-potential-energy-per-atom" { "source-value" -4.4067151576134 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -7.060336058221816e-19 } "binding-potential-energy-per-formula" { "source-value" -57.287297048974196 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -9.178436875688361e-18 } "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" "A3B8C2_mP52_14_3e_8e_2e" } "stoichiometric-species" { "source-value" [ "C" "H" "O" ] } "a" { "source-value" 9.1221 "source-unit" "angstrom" "si-unit" "m" "si-value" 9.1221e-10 } "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" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" "x13" "y13" "z13" ] } "parameter-values" { "source-value" [ 0.82926081 1.0085397 140.9353 0.69927771 0.56171018 0.35284973 0.83504605 0.82314276 0.58412087 0.20073836 0.84087328 0.73439487 0.5955365 0.51536262 0.36545587 0.87089721 0.50046471 0.49755854 0.61961097 0.51024147 0.19205943 0.75613901 0.77370598 0.62352507 0.82496343 0.96752947 0.57730485 0.19770236 0.98556325 0.73811702 0.11995525 0.80650809 0.56802152 0.38253153 0.79797242 0.87127852 0.71654221 0.75479126 0.36388346 0.07557116 0.76089147 0.76002062 ] } "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" } } ]