{ "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" [ [ 0.610555 0.51784 0.232325 ] [ 0.389445 0.01784 0.267675 ] [ 0.389445 0.48216 0.767675 ] [ 0.610555 0.98216 0.732325 ] [ 0.97142 0.253197 0.917996 ] [ 0.02858 0.753197 0.582004 ] [ 0.02858 0.746803 0.082004 ] [ 0.97142 0.246803 0.417996 ] [ 0.14747 0.349069 0.020672 ] [ 0.816451 0.853227 0.112605 ] [ 0.390705 0.922963 0.5968 ] [ 0.390705 0.577037 0.0968 ] [ 0.183549 0.146773 0.887395 ] [ 0.495493 0.946824 0.870774 ] [ 0.504507 0.053176 0.129226 ] [ 0.504507 0.446824 0.629226 ] [ 0.078344 0.40749 0.757177 ] [ 0.609295 0.077037 0.4032 ] [ 0.814311 0.166086 0.003727 ] [ 0.640539 0.157103 0.72243 ] [ 0.816451 0.646773 0.612605 ] [ 0.640539 0.342897 0.22243 ] [ 0.609295 0.422963 0.9032 ] [ 0.921656 0.90749 0.742823 ] [ 0.14747 0.150931 0.520672 ] [ 0.078344 0.09251 0.257177 ] [ 0.495493 0.553176 0.370774 ] [ 0.185689 0.833914 0.996273 ] [ 0.359461 0.842897 0.27757 ] [ 0.814311 0.333914 0.503727 ] [ 0.183549 0.353227 0.387395 ] [ 0.185689 0.666086 0.496273 ] [ 0.359461 0.657103 0.77757 ] [ 0.85253 0.650931 0.979328 ] [ 0.85253 0.849069 0.479328 ] [ 0.921656 0.59251 0.242823 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "S" "S" "S" "S" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.52797152092 "source-unit" "angstrom" } "b" { "source-value" 12.55943705 "source-unit" "angstrom" } "c" { "source-value" 13.6346490473 "source-unit" "angstrom" } "beta" { "source-value" 101.762175126 "source-unit" "degree" } }