{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_12_12_1" } "basis-atom-coordinates" { "source-value" [ [ 0.646128 0.567174 0.494437 ] [ 0.353872 0.932826 0.994437 ] [ 0.146128 0.432826 0.005563 ] [ 0.853872 0.067174 0.505563 ] [ 0.673192 0.604909 0.010617 ] [ 0.326808 0.895091 0.510617 ] [ 0.173192 0.395091 0.489383 ] [ 0.826808 0.104909 0.989383 ] [ 0.630959 0.890599 0.782562 ] [ 0.869041 0.390599 0.217438 ] [ 0.130959 0.109401 0.717438 ] [ 0.369041 0.609401 0.282562 ] [ 0.349952 0.608076 0.773216 ] [ 0.986801 0.759272 0.751007 ] [ 0.650048 0.891924 0.273216 ] [ 0.013199 0.740728 0.251007 ] [ 0.150048 0.108076 0.226784 ] [ 0.849952 0.391924 0.726784 ] [ 0.513199 0.259272 0.248993 ] [ 0.486801 0.240728 0.748993 ] [ 0.397934 0.407233 0.839067 ] [ 0.829618 0.838103 0.846983 ] [ 0.151012 0.663873 0.839483 ] [ 0.329618 0.161897 0.653017 ] [ 0.897934 0.592767 0.660933 ] [ 0.926043 0.587357 0.156556 ] [ 0.848988 0.836127 0.339483 ] [ 0.073957 0.912643 0.656556 ] [ 0.348988 0.163873 0.160517 ] [ 0.102066 0.907233 0.160933 ] [ 0.573957 0.087357 0.843444 ] [ 0.995833 0.258168 0.660573 ] [ 0.602066 0.092767 0.339067 ] [ 0.004167 0.241832 0.160573 ] [ 0.34026 0.605303 0.614149 ] [ 0.15974 0.105303 0.385851 ] [ 0.495833 0.741832 0.839427 ] [ 0.84026 0.394697 0.885851 ] [ 0.426043 0.412643 0.343444 ] [ 0.504167 0.758168 0.339427 ] [ 0.170382 0.661897 0.346983 ] [ 0.651012 0.336127 0.660517 ] [ 0.65974 0.894697 0.114149 ] [ 0.670382 0.338103 0.153017 ] [ 0.871246 0.397393 0.375739 ] [ 0.371246 0.602607 0.124261 ] [ 0.128754 0.102607 0.875739 ] [ 0.628754 0.897393 0.624261 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Ca" "Ca" "Ca" "Ca" "Be" "Be" "Be" "Be" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 7.45721336 "source-unit" "angstrom" } "b" { "source-value" 7.47368943 "source-unit" "angstrom" } "c" { "source-value" 10.09308679 "source-unit" "angstrom" } }