{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0.5 0 ] [ 0.985703 0.25 0.71556 ] [ 0.514297 0.25 0.21556 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.485703 0.75 0.78444 ] [ 0.014297 0.75 0.28444 ] [ 0.929159 0.75 0.599739 ] [ 0.570841 0.75 0.099739 ] [ 0.429159 0.25 0.900261 ] [ 0.070841 0.25 0.400261 ] [ 0.809016 0.75 0.469304 ] [ 0.803505 0.932233 0.66345 ] [ 0.803505 0.567767 0.66345 ] [ 0.742207 0.25 0.905133 ] [ 0.757793 0.25 0.405133 ] [ 0.696495 0.932233 0.16345 ] [ 0.696495 0.567767 0.16345 ] [ 0.690984 0.75 0.969304 ] [ 0.309016 0.25 0.030696 ] [ 0.303505 0.432233 0.83655 ] [ 0.303505 0.067767 0.83655 ] [ 0.242207 0.75 0.594867 ] [ 0.257793 0.75 0.094867 ] [ 0.196495 0.432233 0.33655 ] [ 0.196495 0.067767 0.33655 ] [ 0.190984 0.25 0.530696 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ge" "Ge" "Ge" "Ge" "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" 5.68416955 "source-unit" "angstrom" } "b" { "source-value" 7.85844187 "source-unit" "angstrom" } "c" { "source-value" 12.82225664 "source-unit" "angstrom" } }