[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A14B13_mC54_12_gh3ij_a2i2j" } "stoichiometric-species" { "source-value" [ "Al" "Ca" ] } "a" { "source-value" 13.4977 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.34977e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y2" "y3" "x4" "z4" "x5" "z5" "x6" "z6" "x7" "z7" "x8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" ] } "parameter-values" { "source-value" [ 0.63801981 0.61846833 74.6513 0.63988337 0.76649244 0.0013203925 0.35053787 0.27073711 0.83621934 0.33963315 0.074626388 0.19877596 0.41391812 0.50103484 0.30313035 0.66163609 0.13906503 0.42252454 0.6503404 0.30173726 0.12891882 0.36295531 0.7174445 0.26571839 ] } "binding-potential-energy-per-atom" { "source-value" -5.864372088977028 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -9.395759934040762e-19 } "binding-potential-energy-per-formula" { "source-value" -158.33804640237975 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -2.536855182191006e-17 } "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" "A14B13_mC54_12_gh3ij_a2i2j" } "stoichiometric-species" { "source-value" [ "Al" "Ca" ] } "a" { "source-value" 13.4977 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.34977e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y2" "y3" "x4" "z4" "x5" "z5" "x6" "z6" "x7" "z7" "x8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" ] } "parameter-values" { "source-value" [ 0.63801981 0.61846833 74.6513 0.63988337 0.76649244 0.0013203925 0.35053787 0.27073711 0.83621934 0.33963315 0.074626388 0.19877596 0.41391812 0.50103484 0.30313035 0.66163609 0.13906503 0.42252454 0.6503404 0.30173726 0.12891882 0.36295531 0.7174445 0.26571839 ] } "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" } } ]