{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.067117 0.75 0.440433 ] [ 0.567117 0.75 0.059567 ] [ 0.432883 0.25 0.940433 ] [ 0.932883 0.25 0.559567 ] [ 0.030164 0.071166 0.18209 ] [ 0.969836 0.571166 0.81791 ] [ 0.469836 0.571166 0.68209 ] [ 0.969836 0.928834 0.81791 ] [ 0.530164 0.428834 0.31791 ] [ 0.469836 0.928834 0.68209 ] [ 0.530164 0.071166 0.31791 ] [ 0.030164 0.428834 0.18209 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0 0.5 0 ] [ 0 0 0 ] [ 0.396512 0.474838 0.582166 ] [ 0.726165 0.033254 0.220716 ] [ 0.603488 0.525162 0.417834 ] [ 0.546873 0.25 0.344489 ] [ 0.273835 0.966746 0.779284 ] [ 0.953127 0.75 0.844489 ] [ 0.226165 0.466746 0.279284 ] [ 0.226165 0.033254 0.279284 ] [ 0.896512 0.025162 0.917834 ] [ 0.726165 0.466746 0.220716 ] [ 0.603488 0.974838 0.417834 ] [ 0.103488 0.974838 0.082166 ] [ 0.773835 0.533254 0.720716 ] [ 0.103488 0.525162 0.082166 ] [ 0.773835 0.966746 0.720716 ] [ 0.046873 0.25 0.155511 ] [ 0.273835 0.533254 0.779284 ] [ 0.453127 0.75 0.655511 ] [ 0.396512 0.025162 0.582166 ] [ 0.896512 0.474838 0.917834 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "H" "H" "H" "H" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.04919695786 "source-unit" "angstrom" } "b" { "source-value" 8.98412872 "source-unit" "angstrom" } "c" { "source-value" 13.0407307953 "source-unit" "angstrom" } }