{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0.760662 0.14388 0.039176 ] [ 0.239338 0.64388 0.460824 ] [ 0.239338 0.85612 0.960824 ] [ 0.760662 0.35612 0.539176 ] [ 0.037412 0.151655 0.882148 ] [ 0.962588 0.651655 0.617852 ] [ 0.962588 0.848345 0.117852 ] [ 0.037412 0.348345 0.382148 ] [ 0.631024 0.929609 0.704152 ] [ 0.368976 0.429609 0.795848 ] [ 0.368976 0.070391 0.295848 ] [ 0.631024 0.570391 0.204152 ] [ 0.389577 0.129138 0.631094 ] [ 0.610423 0.629138 0.868906 ] [ 0.610423 0.870862 0.368906 ] [ 0.389577 0.370862 0.131094 ] [ 0.202709 0.920056 0.532199 ] [ 0.797291 0.420056 0.967801 ] [ 0.202709 0.579944 0.032199 ] [ 0.797291 0.079944 0.467801 ] ] } "species" { "source-value" [ "Ir" "Ir" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 5.46532898126 "source-unit" "angstrom" } "b" { "source-value" 11.41598554 "source-unit" "angstrom" } "c" { "source-value" 7.74403100024 "source-unit" "angstrom" } "beta" { "source-value" 91.9284063411 "source-unit" "degree" } }