{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0 0.827226 0.25 ] [ 0 0.172774 0.75 ] [ 0.5 0.327226 0.25 ] [ 0.5 0.672774 0.75 ] [ 0 0.147494 0.25 ] [ 0 0.852506 0.75 ] [ 0.5 0.647494 0.25 ] [ 0.5 0.352506 0.75 ] [ 0.22323 0.032204 0.25 ] [ 0 0.253206 0.050866 ] [ 0.77677 0.032204 0.25 ] [ 0 0.746794 0.550866 ] [ 0.22323 0.967796 0.75 ] [ 0 0.253206 0.449134 ] [ 0 0.746794 0.949134 ] [ 0.77677 0.967796 0.75 ] [ 0.72323 0.532204 0.25 ] [ 0.5 0.753206 0.050866 ] [ 0.27677 0.532204 0.25 ] [ 0.5 0.246794 0.550866 ] [ 0.72323 0.467796 0.75 ] [ 0.5 0.753206 0.449134 ] [ 0.5 0.246794 0.949134 ] [ 0.27677 0.467796 0.75 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Ca" "Ca" "Ca" "Ca" "V" "V" "V" "V" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.11299701357 "source-unit" "angstrom" } "b" { "source-value" 9.4996559134 "source-unit" "angstrom" } "c" { "source-value" 7.11104298 "source-unit" "angstrom" } }