{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0.161554 0.741268 0.75 ] [ 0.849378 0 0.5 ] [ 0.849378 0 0 ] [ 0.150622 0 0.5 ] [ 0.838446 0.741268 0.75 ] [ 0.161554 0.258732 0.25 ] [ 0.838446 0.258732 0.25 ] [ 0.150622 0 0 ] [ 0.661554 0.241268 0.75 ] [ 0.349378 0.5 0.5 ] [ 0.349378 0.5 0 ] [ 0.650622 0.5 0.5 ] [ 0.338446 0.241268 0.75 ] [ 0.661554 0.758732 0.25 ] [ 0.338446 0.758732 0.25 ] [ 0.650622 0.5 0 ] [ 0.634988 0.05447 0.25 ] [ 0.365012 0.05447 0.25 ] [ 0.634988 0.94553 0.75 ] [ 0 0.25319 0.585466 ] [ 0 0.74681 0.085466 ] [ 0 0.74681 0.414534 ] [ 0.365012 0.94553 0.75 ] [ 0 0.25319 0.914534 ] [ 0.134988 0.55447 0.25 ] [ 0.865012 0.55447 0.25 ] [ 0.134988 0.44553 0.75 ] [ 0.5 0.75319 0.585466 ] [ 0.5 0.24681 0.085466 ] [ 0.5 0.24681 0.414534 ] [ 0.865012 0.44553 0.75 ] [ 0.5 0.75319 0.914534 ] [ 0.139625 0.347685 0.582957 ] [ 0.139625 0.652315 0.417043 ] [ 0.860375 0.347685 0.917043 ] [ 0 0.845275 0.25 ] [ 0 0.160824 0.075622 ] [ 0 0.839176 0.575622 ] [ 0 0.839176 0.924378 ] [ 0 0.160824 0.424378 ] [ 0.766193 0.037436 0.75 ] [ 0.233807 0.962564 0.25 ] [ 0.766193 0.962564 0.25 ] [ 0.233807 0.037436 0.75 ] [ 0.860375 0.652315 0.082957 ] [ 0.860375 0.347685 0.582957 ] [ 0.139625 0.652315 0.082957 ] [ 0.860375 0.652315 0.417043 ] [ 0.139625 0.347685 0.917043 ] [ 0 0.456419 0.25 ] [ 0 0.543581 0.75 ] [ 0 0.154725 0.75 ] [ 0.639625 0.847685 0.582957 ] [ 0.639625 0.152315 0.417043 ] [ 0.360375 0.847685 0.917043 ] [ 0.5 0.345275 0.25 ] [ 0.5 0.660824 0.075622 ] [ 0.5 0.339176 0.575622 ] [ 0.5 0.339176 0.924378 ] [ 0.5 0.660824 0.424378 ] [ 0.266193 0.537436 0.75 ] [ 0.733807 0.462564 0.25 ] [ 0.266193 0.462564 0.25 ] [ 0.733807 0.537436 0.75 ] [ 0.360375 0.152315 0.082957 ] [ 0.360375 0.847685 0.582957 ] [ 0.639625 0.152315 0.082957 ] [ 0.360375 0.152315 0.417043 ] [ 0.639625 0.847685 0.917043 ] [ 0.5 0.956419 0.25 ] [ 0.5 0.043581 0.75 ] [ 0.5 0.654725 0.75 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.840657145 "source-unit" "angstrom" } "b" { "source-value" 12.916180693 "source-unit" "angstrom" } "c" { "source-value" 10.53948497 "source-unit" "angstrom" } }