[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A2B_mP48_14_8e_4e" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 7.1078 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.1078e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "y1" "z1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" ] } "parameter-values" { "source-value" [ 1.7786938 1.0452742 122.3253 0.24504619 0.25239173 0.28370732 0.96150641 0.37646632 0.75336231 0.12441039 0.38632616 0.4830011 0.52224067 0.37902552 0.59399585 0.62453384 0.35696358 0.26465019 0.23040571 0.46238898 0.22290062 0.35833061 0.44818832 0.87732259 0.76432732 0.38317373 0.99578583 0.28144455 0.36714996 0.38275368 0.62160048 0.41751832 0.089759083 0.76580278 0.40960309 0.78421635 0.15310057 0.36344032 0.70756044 ] } "binding-potential-energy-per-atom" { "source-value" -19.246754257474453 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.083669995166559e-18 } "binding-potential-energy-per-formula" { "source-value" -57.740262772423364 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -9.251009985499677e-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_mP48_14_8e_4e" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 7.1078 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.1078e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "y1" "z1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" ] } "parameter-values" { "source-value" [ 1.7786938 1.0452742 122.3253 0.24504619 0.25239173 0.28370732 0.96150641 0.37646632 0.75336231 0.12441039 0.38632616 0.4830011 0.52224067 0.37902552 0.59399585 0.62453384 0.35696358 0.26465019 0.23040571 0.46238898 0.22290062 0.35833061 0.44818832 0.87732259 0.76432732 0.38317373 0.99578583 0.28144455 0.36714996 0.38275368 0.62160048 0.41751832 0.089759083 0.76580278 0.40960309 0.78421635 0.15310057 0.36344032 0.70756044 ] } "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" } } ]