{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcm" } "basis-atom-coordinates" { "source-value" [ [ 0.858883 0.972593 0.25 ] [ 0.141117 0.472593 0.25 ] [ 0.379332 0.75 0 ] [ 0.620668 0.25 0.5 ] [ 0.858883 0.527407 0.75 ] [ 0.141117 0.027407 0.75 ] [ 0.379332 0.75 0.5 ] [ 0.620668 0.25 0 ] [ 0.873142 0.75 0 ] [ 0.126858 0.25 0 ] [ 0.873142 0.75 0.5 ] [ 0.126858 0.25 0.5 ] [ 0.509599 0.804816 0.75 ] [ 0.490401 0.195184 0.25 ] [ 0.490401 0.304816 0.75 ] [ 0.509599 0.695184 0.25 ] [ 0.034995 0.730677 0.124758 ] [ 0.291323 0.436053 0.029061 ] [ 0.034995 0.769323 0.875242 ] [ 0.291323 0.063947 0.529061 ] [ 0.965005 0.269323 0.875242 ] [ 0.708677 0.563947 0.529061 ] [ 0.034995 0.730677 0.375242 ] [ 0.291323 0.436053 0.470939 ] [ 0.708677 0.936053 0.029061 ] [ 0.291323 0.063947 0.970939 ] [ 0.708677 0.936053 0.470939 ] [ 0.965005 0.230677 0.375242 ] [ 0.708677 0.563947 0.970939 ] [ 0.965005 0.269323 0.624758 ] [ 0.965005 0.230677 0.124758 ] [ 0.034995 0.769323 0.624758 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "V" "V" "V" "V" "Cl" "Cl" "Cl" "Cl" "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" 6.39796028 "source-unit" "angstrom" } "b" { "source-value" 7.20438948 "source-unit" "angstrom" } "c" { "source-value" 11.19028815 "source-unit" "angstrom" } }