{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2mm" } "basis-atom-coordinates" { "source-value" [ [ 0.009414 0 0.151407 ] [ 0.009414 0 0.848593 ] [ 0.000147 0 0.5 ] [ 0.480626 0 0 ] [ 0.503602 0 0.331847 ] [ 0.503602 0 0.668153 ] [ 0.509414 0.5 0.151407 ] [ 0.509414 0.5 0.848593 ] [ 0.500147 0.5 0.5 ] [ 0.980626 0.5 0 ] [ 0.003602 0.5 0.331847 ] [ 0.003602 0.5 0.668153 ] [ 0.19421 0 0 ] [ 0.69421 0.5 0 ] [ 0.19909 0 0.672166 ] [ 0.19909 0 0.327834 ] [ 0.999606 0.293332 0.169841 ] [ 0.999606 0.293332 0.830159 ] [ 0.001789 0.298254 0.5 ] [ 0.999606 0.706668 0.169841 ] [ 0.999606 0.706668 0.830159 ] [ 0.001789 0.701746 0.5 ] [ 0.785784 0 0 ] [ 0.806511 0 0.325616 ] [ 0.806511 0 0.674384 ] [ 0.69909 0.5 0.672166 ] [ 0.69909 0.5 0.327834 ] [ 0.499606 0.793332 0.169841 ] [ 0.499606 0.793332 0.830159 ] [ 0.501789 0.798254 0.5 ] [ 0.499606 0.206668 0.169841 ] [ 0.499606 0.206668 0.830159 ] [ 0.501789 0.201746 0.5 ] [ 0.285784 0.5 0 ] [ 0.306511 0.5 0.325616 ] [ 0.306511 0.5 0.674384 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "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" 6.81380757 "source-unit" "angstrom" } "b" { "source-value" 6.86867951 "source-unit" "angstrom" } "c" { "source-value" 9.69334408 "source-unit" "angstrom" } }