[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "AB5C3_oP36_19_a_5a_3a" } "stoichiometric-species" { "source-value" [ "C" "H" "N" ] } "a" { "source-value" 7.7769 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.7769e-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" ] } "parameter-values" { "source-value" [ 0.70440664 0.84833288 0.2669593 0.50513818 0.27570525 0.66861622 0.65968479 0.95230087 0.055904975 0.62006506 0.36641755 0.86610304 0.55895765 0.043470931 0.74241905 0.36973731 0.89706853 0.67163511 0.44628371 0.13654233 0.10089166 0.49807241 0.26081675 0.41242794 0.51093158 0.28839212 0.73860381 0.50850634 0.0075492037 ] } "binding-potential-energy-per-atom" { "source-value" -3.9579820680609945 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -6.341386387238323e-19 } "binding-potential-energy-per-formula" { "source-value" -35.62183861254895 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -5.70724774851449e-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" "AB5C3_oP36_19_a_5a_3a" } "stoichiometric-species" { "source-value" [ "C" "H" "N" ] } "a" { "source-value" 7.7769 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.7769e-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" ] } "parameter-values" { "source-value" [ 0.70440664 0.84833288 0.2669593 0.50513818 0.27570525 0.66861622 0.65968479 0.95230087 0.055904975 0.62006506 0.36641755 0.86610304 0.55895765 0.043470931 0.74241905 0.36973731 0.89706853 0.67163511 0.44628371 0.13654233 0.10089166 0.49807241 0.26081675 0.41242794 0.51093158 0.28839212 0.73860381 0.50850634 0.0075492037 ] } "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" } } ]