{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "F2dd" } "basis-atom-coordinates" { "source-value" [ [ 0.738206 0.75 0.25 ] [ 0.488206 0 0.5 ] [ 0.738206 0.25 0.75 ] [ 0.488206 0.5 0 ] [ 0.238206 0.25 0.25 ] [ 0.988206 0.5 0.5 ] [ 0.238206 0.75 0.75 ] [ 0.988206 0 0 ] [ 0.275085 0.109805 0.594439 ] [ 0.275085 0.890195 0.405561 ] [ 0.494312 0.859363 0.655784 ] [ 0.494312 0.140637 0.344216 ] [ 0.744312 0.890637 0.405784 ] [ 0.744312 0.109363 0.594216 ] [ 0.025085 0.859805 0.655561 ] [ 0.525085 0.640195 0.344439 ] [ 0.275085 0.609805 0.094439 ] [ 0.275085 0.390195 0.905561 ] [ 0.494312 0.359363 0.155784 ] [ 0.494312 0.640637 0.844216 ] [ 0.744312 0.390637 0.905784 ] [ 0.744312 0.609363 0.094216 ] [ 0.025085 0.359805 0.155561 ] [ 0.525085 0.140195 0.844439 ] [ 0.775085 0.609805 0.594439 ] [ 0.775085 0.390195 0.405561 ] [ 0.994312 0.359363 0.655784 ] [ 0.994312 0.640637 0.344216 ] [ 0.244312 0.390637 0.405784 ] [ 0.244312 0.609363 0.594216 ] [ 0.525085 0.359805 0.655561 ] [ 0.025085 0.140195 0.344439 ] [ 0.775085 0.109805 0.094439 ] [ 0.775085 0.890195 0.905561 ] [ 0.994312 0.859363 0.155784 ] [ 0.994312 0.140637 0.844216 ] [ 0.244312 0.890637 0.905784 ] [ 0.244312 0.109363 0.094216 ] [ 0.525085 0.859805 0.155561 ] [ 0.025085 0.640195 0.844439 ] ] } "species" { "source-value" [ "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.04990916534 "source-unit" "angstrom" } "b" { "source-value" 9.38284069526 "source-unit" "angstrom" } "c" { "source-value" 9.54270964458 "source-unit" "angstrom" } }