{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4_2/mnm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.074656 0.074656 0.812154 ] [ 0.586679 0.931693 0.176674 ] [ 0.913321 0.431693 0.323326 ] [ 0.925344 0.925344 0.187846 ] [ 0.425344 0.574656 0.312154 ] [ 0.074656 0.074656 0.187846 ] [ 0.086679 0.568307 0.676674 ] [ 0.925344 0.925344 0.812154 ] [ 0.586679 0.931693 0.823326 ] [ 0.568307 0.086679 0.676674 ] [ 0.068307 0.413321 0.176674 ] [ 0.413321 0.068307 0.176674 ] [ 0.574656 0.425344 0.687846 ] [ 0.068307 0.413321 0.823326 ] [ 0.574656 0.425344 0.312154 ] [ 0.431693 0.913321 0.676674 ] [ 0.913321 0.431693 0.676674 ] [ 0.086679 0.568307 0.323326 ] [ 0.413321 0.068307 0.823326 ] [ 0.931693 0.586679 0.823326 ] [ 0.425344 0.574656 0.687846 ] [ 0.931693 0.586679 0.176674 ] [ 0.568307 0.086679 0.323326 ] [ 0.431693 0.913321 0.323326 ] [ 0.5 0 0.75 ] [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] [ 0 0.5 0.75 ] [ 0.716417 0.283583 0.5 ] [ 0.783583 0.783583 0 ] [ 0.283583 0.716417 0.5 ] [ 0.208838 0.208838 0.5 ] [ 0.291162 0.708838 0 ] [ 0.708838 0.291162 0 ] [ 0.216417 0.216417 0 ] [ 0.791162 0.791162 0.5 ] [ 0.5 0.5 0.757839 ] [ 0 0 0.257839 ] [ 0.5 0.5 0.242161 ] [ 0 0 0.742161 ] ] } "species" { "source-value" [ "Cu" "Cu" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 7.67660971876 "source-unit" "angstrom" } "c" { "source-value" 8.14591871 "source-unit" "angstrom" } }