[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A2B_mC48_15_2e3f_2f" } "stoichiometric-species" { "source-value" [ "O" "P" ] } "a" { "source-value" 8.5033 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.5033e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "y2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" ] } "parameter-values" { "source-value" [ 0.99754213 0.94878459 87.2413 0.47532634 0.013849109 0.49903266 0.25431614 0.50612281 0.73025073 0.25723851 0.73800511 0.23039317 0.98780002 0.49546755 0.620041 0.13622503 0.86873812 0.61771019 0.37438569 0.6177027 ] } "binding-potential-energy-per-atom" { "source-value" -4.984644595611064 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -7.986281099882425e-19 } "binding-potential-energy-per-formula" { "source-value" -14.953933786833192 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -2.395884329964727e-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_mC48_15_2e3f_2f" } "stoichiometric-species" { "source-value" [ "O" "P" ] } "a" { "source-value" 8.5033 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.5033e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "y2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" ] } "parameter-values" { "source-value" [ 0.99754213 0.94878459 87.2413 0.47532634 0.013849109 0.49903266 0.25431614 0.50612281 0.73025073 0.25723851 0.73800511 0.23039317 0.98780002 0.49546755 0.620041 0.13622503 0.86873812 0.61771019 0.37438569 0.6177027 ] } "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" } } ]