[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A2B_mP12_6_2a2b2c_2a2b" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 4.5583 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.5583e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "z1" "x2" "z2" "x3" "z3" "x4" "z4" "x5" "z5" "x6" "z6" "x7" "z7" "x8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" ] } "parameter-values" { "source-value" [ 1.2510804 1.0194371 84.5394 0.6631934 0.2645212 0.1629152 0.51443549 0.014859522 0.21224381 0.49851848 0.58906588 0.13522598 0.63447841 0.64877731 0.20548703 0.95375714 0.96862359 0.48587224 0.5304096 0.59432844 0.25972809 0.67929097 0.088061924 0.75042472 0.069586533 ] } "binding-potential-energy-per-atom" { "source-value" -19.182255045463126 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.073336082126963e-18 } "binding-potential-energy-per-formula" { "source-value" -57.54676513638938 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -9.220008246380889e-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_mP12_6_2a2b2c_2a2b" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 4.5583 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.5583e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "z1" "x2" "z2" "x3" "z3" "x4" "z4" "x5" "z5" "x6" "z6" "x7" "z7" "x8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" ] } "parameter-values" { "source-value" [ 1.2510804 1.0194371 84.5394 0.6631934 0.2645212 0.1629152 0.51443549 0.014859522 0.21224381 0.49851848 0.58906588 0.13522598 0.63447841 0.64877731 0.20548703 0.95375714 0.96862359 0.48587224 0.5304096 0.59432844 0.25972809 0.67929097 0.088061924 0.75042472 0.069586533 ] } "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" } } ]