{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0.645562 0.75 ] [ 0 0.354438 0.25 ] [ 0.5 0.145562 0.75 ] [ 0.5 0.854438 0.25 ] [ 0 0.247905 0.452162 ] [ 0.744676 0.034953 0.75 ] [ 0.255324 0.034953 0.75 ] [ 0.255324 0.965047 0.25 ] [ 0 0.247905 0.047838 ] [ 0 0.752095 0.547838 ] [ 0.744676 0.965047 0.25 ] [ 0 0.752095 0.952162 ] [ 0.5 0.747905 0.452162 ] [ 0.244676 0.534953 0.75 ] [ 0.755324 0.534953 0.75 ] [ 0.755324 0.465047 0.25 ] [ 0.5 0.747905 0.047838 ] [ 0.5 0.252095 0.547838 ] [ 0.244676 0.465047 0.25 ] [ 0.5 0.252095 0.952162 ] ] } "species" { "source-value" [ "Ni" "Ni" "Ni" "Ni" "P" "P" "P" "P" "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" 5.20813567535 "source-unit" "angstrom" } "b" { "source-value" 7.98155783677 "source-unit" "angstrom" } "c" { "source-value" 6.41187073 "source-unit" "angstrom" } }