[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "AB3_oP16_62_c_cd" } "stoichiometric-species" { "source-value" [ "C" "Mn" ] } "a" { "source-value" 5.4427 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.4427e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "x1" "z1" "x2" "z2" "x3" "y3" "z3" ] } "parameter-values" { "source-value" [ 1.2439414 0.84952321 0.38093242 0.55930432 0.029207986 0.36750726 0.81805853 0.94042523 0.15271854 ] } "library-prototype-label" { "source-value" "AB3_oP16_62_c_cd-004" } "short-name" { "source-value" [ "metal-carbide; C1Cr3, ICSD #617486" ] } "binding-potential-energy-per-atom" { "source-value" -7.928425136305552 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.270273749780702e-18 } "binding-potential-energy-per-formula" { "source-value" -31.713700545222206 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -5.081094999122807e-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" "AB3_oP16_62_c_cd" } "stoichiometric-species" { "source-value" [ "C" "Mn" ] } "a" { "source-value" 5.4427 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.4427e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "x1" "z1" "x2" "z2" "x3" "y3" "z3" ] } "parameter-values" { "source-value" [ 1.2439414 0.84952321 0.38093242 0.55930432 0.029207986 0.36750726 0.81805853 0.94042523 0.15271854 ] } "library-prototype-label" { "source-value" "AB3_oP16_62_c_cd-004" } "short-name" { "source-value" [ "metal-carbide; C1Cr3, ICSD #617486" ] } "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" } } ]