[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A2B_oP24_61_2c_c" } "stoichiometric-species" { "source-value" [ "O" "Ti" ] } "a" { "source-value" 5.1452 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.1452e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "x1" "y1" "z1" "x2" "y2" "z2" "x3" "y3" "z3" ] } "parameter-values" { "source-value" [ 1.7778123 1.0475589 0.18298395 0.0157221 0.14832956 0.53005579 0.23533439 0.11975876 0.85972005 0.13068755 0.102715 ] } "binding-potential-energy-per-atom" { "source-value" -13.205391698734324 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -2.11573700225297e-18 } "binding-potential-energy-per-formula" { "source-value" -39.61617509620297 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -6.34721100675891e-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" "A2B_oP24_61_2c_c" } "stoichiometric-species" { "source-value" [ "O" "Ti" ] } "a" { "source-value" 5.1452 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.1452e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "x1" "y1" "z1" "x2" "y2" "z2" "x3" "y3" "z3" ] } "parameter-values" { "source-value" [ 1.7778123 1.0475589 0.18298395 0.0157221 0.14832956 0.53005579 0.23533439 0.11975876 0.85972005 0.13068755 0.102715 ] } "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" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 3 "prototype-label" { "source-value" "A2B_oP24_61_2c_c" } "stoichiometric-species" { "source-value" [ "O" "Ti" ] } "a" { "source-value" 4.8126 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.8126e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "x1" "y1" "z1" "x2" "y2" "z2" "x3" "y3" "z3" ] } "parameter-values" { "source-value" [ 1.977268 1.0139218 0.1325444 0.78829415 0.36126128 0.52048587 0.97466617 0.74518002 0.2738158 0.88248422 0.026610573 ] } "binding-potential-energy-per-atom" { "source-value" -13.16301112419694 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -2.108946885627041e-18 } "binding-potential-energy-per-formula" { "source-value" -39.48903337259082 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -6.326840656881122e-18 } "coordinates-file" { "source-value" "instance-3.poscar" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 4 "prototype-label" { "source-value" "A2B_oP24_61_2c_c" } "stoichiometric-species" { "source-value" [ "O" "Ti" ] } "a" { "source-value" 4.8126 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.8126e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "x1" "y1" "z1" "x2" "y2" "z2" "x3" "y3" "z3" ] } "parameter-values" { "source-value" [ 1.977268 1.0139218 0.1325444 0.78829415 0.36126128 0.52048587 0.97466617 0.74518002 0.2738158 0.88248422 0.026610573 ] } "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-4.poscar" } } ]