{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmce" } "basis-atom-coordinates" { "source-value" [ [ 0.634768 0 0.097736 ] [ 0.865232 0 0.597736 ] [ 0.134768 0 0.402264 ] [ 0.365232 0 0.902264 ] [ 0.062493 0.613268 0.883959 ] [ 0.937507 0.886732 0.383959 ] [ 0.062493 0.886732 0.616041 ] [ 0.937507 0.613268 0.116041 ] [ 0.937507 0.386732 0.116041 ] [ 0.062493 0.113268 0.616041 ] [ 0.937507 0.113268 0.383959 ] [ 0.062493 0.386732 0.883959 ] [ 0.134768 0.5 0.097736 ] [ 0.365232 0.5 0.597736 ] [ 0.634768 0.5 0.402264 ] [ 0.865232 0.5 0.902264 ] [ 0.562493 0.113268 0.883959 ] [ 0.437507 0.386732 0.383959 ] [ 0.562493 0.386732 0.616041 ] [ 0.437507 0.113268 0.116041 ] [ 0.437507 0.886732 0.116041 ] [ 0.562493 0.613268 0.616041 ] [ 0.437507 0.613268 0.383959 ] [ 0.562493 0.886732 0.883959 ] [ 0.5 0 0 ] [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.861172 0.25 0.25 ] [ 0.138828 0.25 0.75 ] [ 0.138828 0.75 0.75 ] [ 0.861172 0.75 0.25 ] [ 0.274068 0.878021 0.012025 ] [ 0.225932 0.121979 0.512025 ] [ 0.774068 0.121979 0.487975 ] [ 0.725932 0.878021 0.987975 ] [ 0.725932 0.121979 0.987975 ] [ 0.774068 0.878021 0.487975 ] [ 0 0.252527 0 ] [ 0 0.247473 0.5 ] [ 0 0.747473 0 ] [ 0 0.752527 0.5 ] [ 0.14201 0 0.758482 ] [ 0.35799 0 0.258482 ] [ 0.64201 0 0.741518 ] [ 0.85799 0 0.241518 ] [ 0.088375 0.120977 0.258674 ] [ 0.911625 0.379023 0.758674 ] [ 0.088375 0.379023 0.241326 ] [ 0.911625 0.120977 0.741326 ] [ 0.911625 0.879023 0.741326 ] [ 0.088375 0.620977 0.241326 ] [ 0.911625 0.620977 0.758674 ] [ 0.088375 0.879023 0.258674 ] [ 0.274068 0.121979 0.012025 ] [ 0.225932 0.878021 0.512025 ] [ 0.361172 0.75 0.25 ] [ 0.638828 0.75 0.75 ] [ 0.638828 0.25 0.75 ] [ 0.361172 0.25 0.25 ] [ 0.774068 0.378021 0.012025 ] [ 0.725932 0.621979 0.512025 ] [ 0.274068 0.621979 0.487975 ] [ 0.225932 0.378021 0.987975 ] [ 0.225932 0.621979 0.987975 ] [ 0.274068 0.378021 0.487975 ] [ 0.5 0.752527 0 ] [ 0.5 0.747473 0.5 ] [ 0.5 0.247473 0 ] [ 0.5 0.252527 0.5 ] [ 0.64201 0.5 0.758482 ] [ 0.85799 0.5 0.258482 ] [ 0.14201 0.5 0.741518 ] [ 0.35799 0.5 0.241518 ] [ 0.588375 0.620977 0.258674 ] [ 0.411625 0.879023 0.758674 ] [ 0.588375 0.879023 0.241326 ] [ 0.411625 0.620977 0.741326 ] [ 0.411625 0.379023 0.741326 ] [ 0.588375 0.120977 0.241326 ] [ 0.411625 0.120977 0.758674 ] [ 0.588375 0.379023 0.258674 ] [ 0.774068 0.621979 0.012025 ] [ 0.725932 0.378021 0.512025 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "C" "C" "C" "C" "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" "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" 12.8966729055 "source-unit" "angstrom" } "b" { "source-value" 13.5642579622 "source-unit" "angstrom" } "c" { "source-value" 11.14377894 "source-unit" "angstrom" } }