[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A5B_mC120_15_e12f_e2f" } "stoichiometric-species" { "source-value" [ "F" "I" ] } "a" { "source-value" 14.7746 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.47746e-09 } "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" "x8" "y8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" "x13" "y13" "z13" "x14" "y14" "z14" "x15" "y15" "z15" "x16" "y16" "z16" ] } "parameter-values" { "source-value" [ 0.32735912 0.6399158 146.363 0.68386757 0.30309062 0.94283397 0.30662462 0.78275141 0.9894528 0.11282774 0.79375922 0.96067659 0.1558768 0.89758217 0.98079731 0.76715989 0.92412595 0.6336516 0.74684542 0.16747183 0.022021457 0.35906032 0.97933567 0.11157523 0.20368942 0.91829256 0.10931233 0.99573465 0.96420457 0.0082516725 0.96591944 0.9092302 0.92308493 0.17183262 0.50722935 0.92355116 0.37620771 0.55814135 0.065975716 0.95723604 0.5810475 0.27813143 0.49956606 0.57248035 0.6904129 0.11962077 0.2089584 ] } "binding-potential-energy-per-atom" { "source-value" -11.487675245196193 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.840528485683356e-18 } "binding-potential-energy-per-formula" { "source-value" -68.92605147117716 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.104317091410014e-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" "A5B_mC120_15_e12f_e2f" } "stoichiometric-species" { "source-value" [ "F" "I" ] } "a" { "source-value" 14.7746 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.47746e-09 } "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" "x8" "y8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" "x13" "y13" "z13" "x14" "y14" "z14" "x15" "y15" "z15" "x16" "y16" "z16" ] } "parameter-values" { "source-value" [ 0.32735912 0.6399158 146.363 0.68386757 0.30309062 0.94283397 0.30662462 0.78275141 0.9894528 0.11282774 0.79375922 0.96067659 0.1558768 0.89758217 0.98079731 0.76715989 0.92412595 0.6336516 0.74684542 0.16747183 0.022021457 0.35906032 0.97933567 0.11157523 0.20368942 0.91829256 0.10931233 0.99573465 0.96420457 0.0082516725 0.96591944 0.9092302 0.92308493 0.17183262 0.50722935 0.92355116 0.37620771 0.55814135 0.065975716 0.95723604 0.5810475 0.27813143 0.49956606 0.57248035 0.6904129 0.11962077 0.2089584 ] } "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" } } ]