{ "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" [ [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.425037 0.574963 0.176274 ] [ 0.574963 0.425037 0.176274 ] [ 0.074963 0.074963 0.676274 ] [ 0.925037 0.925037 0.676274 ] [ 0.574963 0.425037 0.823726 ] [ 0.425037 0.574963 0.823726 ] [ 0.925037 0.925037 0.323726 ] [ 0.074963 0.074963 0.323726 ] [ 0.085794 0.570254 0.324631 ] [ 0.914206 0.429746 0.324631 ] [ 0.414206 0.070254 0.824631 ] [ 0.585794 0.929746 0.824631 ] [ 0.914206 0.429746 0.675369 ] [ 0.085794 0.570254 0.675369 ] [ 0.585794 0.929746 0.175369 ] [ 0.414206 0.070254 0.175369 ] [ 0.570254 0.085794 0.324631 ] [ 0.429746 0.914206 0.324631 ] [ 0.070254 0.414206 0.824631 ] [ 0.929746 0.585794 0.824631 ] [ 0.429746 0.914206 0.675369 ] [ 0.570254 0.085794 0.675369 ] [ 0.929746 0.585794 0.175369 ] [ 0.070254 0.414206 0.175369 ] [ 0 0.5 0.25 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0.5 0 0.25 ] [ 0.288821 0.711179 0.5 ] [ 0.711179 0.288821 0.5 ] [ 0.211179 0.211179 0 ] [ 0.788821 0.788821 0 ] [ 0.283354 0.716646 0 ] [ 0.716646 0.283354 0 ] [ 0.216646 0.216646 0.5 ] [ 0.783354 0.783354 0.5 ] [ 0.5 0.5 0.249838 ] [ 0 0 0.749838 ] [ 0.5 0.5 0.750162 ] [ 0 0 0.250162 ] ] } "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" 7.63911139 "source-unit" "angstrom" } "c" { "source-value" 7.95921471 "source-unit" "angstrom" } }