{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmn2_1" } "basis-atom-coordinates" { "source-value" [ [ 0 0.490847 0.00697 ] [ 0 0.883563 0.500483 ] [ 0.5 0.116437 0.000483 ] [ 0.5 0.509153 0.50697 ] [ 0 0.884217 0.103677 ] [ 0.5 0.777776 0.368896 ] [ 0 0.222224 0.868896 ] [ 0.5 0.723026 0.903731 ] [ 0.5 0.115783 0.603677 ] [ 0.5 0.384675 0.138543 ] [ 0 0.276974 0.403731 ] [ 0 0.615325 0.638543 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.77640919 "source-unit" "angstrom" } "b" { "source-value" 6.92474105 "source-unit" "angstrom" } "c" { "source-value" 16.36433618 "source-unit" "angstrom" } }