[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "AB2C2D2_oP56_19_2a_4a_4a_4a" } "stoichiometric-species" { "source-value" [ "C" "H" "N" "O" ] } "a" { "source-value" 2.5099 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.5099e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "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" "x14" "y14" "z14" ] } "parameter-values" { "source-value" [ 2.4004542 2.011355 0.82483533 0.20341855 0.45943038 0.13806057 0.30918102 0.80125662 0.9056205 0.29985608 0.63006424 0.49489239 0.048337148 0.66253773 0.019223339 0.21065495 0.63917156 0.83346136 0.73453389 0.41679871 0.093791065 0.85399412 0.46003915 0.64812618 0.41807548 0.25963731 0.65559319 0.19363323 0.7262316 0.82588434 0.43780873 0.52868699 0.30333166 0.49242753 0.42183436 0.36496899 0.89726923 0.67927854 0.090921024 0.64938346 0.54007923 0.81727315 0.0060254915 0.32810726 ] } "binding-potential-energy-per-atom" { "source-value" -49.981832880537546 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -8.007972476569016e-18 } "binding-potential-energy-per-formula" { "source-value" -349.87283016376284 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -5.605580733598312e-17 } "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" "AB2C2D2_oP56_19_2a_4a_4a_4a" } "stoichiometric-species" { "source-value" [ "C" "H" "N" "O" ] } "a" { "source-value" 2.5099 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.5099e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "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" "x14" "y14" "z14" ] } "parameter-values" { "source-value" [ 2.4004542 2.011355 0.82483533 0.20341855 0.45943038 0.13806057 0.30918102 0.80125662 0.9056205 0.29985608 0.63006424 0.49489239 0.048337148 0.66253773 0.019223339 0.21065495 0.63917156 0.83346136 0.73453389 0.41679871 0.093791065 0.85399412 0.46003915 0.64812618 0.41807548 0.25963731 0.65559319 0.19363323 0.7262316 0.82588434 0.43780873 0.52868699 0.30333166 0.49242753 0.42183436 0.36496899 0.89726923 0.67927854 0.090921024 0.64938346 0.54007923 0.81727315 0.0060254915 0.32810726 ] } "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" } } ]