[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "AB2C2_oP20_33_a_2a_2a" } "stoichiometric-species" { "source-value" [ "C" "H" "O" ] } "a" { "source-value" 9.999 "source-unit" "angstrom" "si-unit" "m" "si-value" 9.999e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "x1" "y1" "z1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" ] } "parameter-values" { "source-value" [ 0.32115212 0.54889489 0.84583193 0.68884433 0.17350367 0.88673233 0.95139071 0.84304446 0.88990943 0.58491029 0.34283744 0.93404385 0.85695043 0.99875333 0.71849685 0.65805887 0.13451109 ] } "binding-potential-energy-per-atom" { "source-value" -4.622652755706293 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -7.406306232288332e-19 } "binding-potential-energy-per-formula" { "source-value" -23.11326377853146 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.703153116144165e-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" "AB2C2_oP20_33_a_2a_2a" } "stoichiometric-species" { "source-value" [ "C" "H" "O" ] } "a" { "source-value" 9.999 "source-unit" "angstrom" "si-unit" "m" "si-value" 9.999e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "x1" "y1" "z1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" ] } "parameter-values" { "source-value" [ 0.32115212 0.54889489 0.84583193 0.68884433 0.17350367 0.88673233 0.95139071 0.84304446 0.88990943 0.58491029 0.34283744 0.93404385 0.85695043 0.99875333 0.71849685 0.65805887 0.13451109 ] } "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" } } ]