{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Imcm" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.25 0.25 ] [ 0.75 0.25 0.75 ] [ 0.5 0 0.5 ] [ 0 0 0.5 ] [ 0.25 0.75 0.75 ] [ 0.25 0.75 0.25 ] [ 0 0.5 0 ] [ 0.5 0.5 0 ] [ 0.25 0.25 0.75 ] [ 0.25 0.25 0.25 ] [ 0.75 0.75 0.25 ] [ 0.75 0.75 0.75 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.5 0 0 ] [ 0.25 0.479206 0.159358 ] [ 0.75 0.105839 0 ] [ 0.051091 0.313164 0.365914 ] [ 0.448909 0.186836 0.134086 ] [ 0.448909 0.313164 0.634086 ] [ 0.051091 0.186836 0.865914 ] [ 0.75 0.979206 0.340642 ] [ 0.25 0.020794 0.340642 ] [ 0.75 0.394161 0.5 ] [ 0.051091 0.313164 0.634086 ] [ 0.448909 0.186836 0.865914 ] [ 0.448909 0.313164 0.365914 ] [ 0.75 0.520794 0.159358 ] [ 0.051091 0.186836 0.134086 ] [ 0.75 0.979206 0.659358 ] [ 0.25 0.605839 0.5 ] [ 0.551091 0.813164 0.865914 ] [ 0.948909 0.686836 0.634086 ] [ 0.948909 0.813164 0.134086 ] [ 0.551091 0.686836 0.365914 ] [ 0.25 0.479206 0.840642 ] [ 0.75 0.520794 0.840642 ] [ 0.25 0.894161 0 ] [ 0.551091 0.813164 0.134086 ] [ 0.948909 0.686836 0.365914 ] [ 0.948909 0.813164 0.865914 ] [ 0.25 0.020794 0.659358 ] [ 0.551091 0.686836 0.634086 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Cr" "Cr" "Cr" "Cr" "Ni" "Ni" "Ni" "Ni" "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" 7.28193580315 "source-unit" "angstrom" } "b" { "source-value" 7.53048277151 "source-unit" "angstrom" } "c" { "source-value" 10.4056073728 "source-unit" "angstrom" } }