[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A2BC3_oC24_36_b_a_ab" } "stoichiometric-species" { "source-value" [ "C" "H" "N" ] } "a" { "source-value" 7.6952 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.6952e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "z1" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" ] } "parameter-values" { "source-value" [ 0.58987421 0.54385851 0.671525 0.81662809 0.71536956 0.57508659 0.32690116 0.65744201 0.99483548 0.30486648 0.63979051 0.64130718 ] } "binding-potential-energy-per-atom" { "source-value" -5.316459628082941 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -8.517907391718818e-19 } "binding-potential-energy-per-formula" { "source-value" -31.898757768497646 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -5.110744435031291e-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" "A2BC3_oC24_36_b_a_ab" } "stoichiometric-species" { "source-value" [ "C" "H" "N" ] } "a" { "source-value" 7.6952 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.6952e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "z1" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" ] } "parameter-values" { "source-value" [ 0.58987421 0.54385851 0.671525 0.81662809 0.71536956 0.57508659 0.32690116 0.65744201 0.99483548 0.30486648 0.63979051 0.64130718 ] } "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" } } ]