{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmn" } "basis-atom-coordinates" { "source-value" [ [ 0.937979 0.350925 0.094515 ] [ 0.437979 0.649075 0.405485 ] [ 0.062021 0.850925 0.905485 ] [ 0.562021 0.149075 0.594515 ] [ 0.062021 0.649075 0.905485 ] [ 0.562021 0.350925 0.594515 ] [ 0.937979 0.149075 0.094515 ] [ 0.437979 0.850925 0.405485 ] [ 0.909825 0.75 0.053806 ] [ 0.409825 0.25 0.446194 ] [ 0.090175 0.25 0.946194 ] [ 0.590175 0.75 0.553806 ] [ 0.043862 0.349881 0.997198 ] [ 0.543863 0.650119 0.502802 ] [ 0.956137 0.849881 0.002802 ] [ 0.456137 0.150119 0.497198 ] [ 0.956137 0.650119 0.002802 ] [ 0.456137 0.349881 0.497198 ] [ 0.043862 0.150119 0.997198 ] [ 0.543863 0.849881 0.502802 ] [ 0.10339 0.75 0.855232 ] [ 0.60339 0.25 0.644768 ] [ 0.89661 0.25 0.144768 ] [ 0.39661 0.75 0.355232 ] [ 0.442163 0.75 0.673904 ] [ 0.942163 0.25 0.826096 ] [ 0.557837 0.25 0.326096 ] [ 0.057837 0.75 0.173904 ] [ 0.883626 0.75 0.594064 ] [ 0.383626 0.25 0.905936 ] [ 0.116374 0.25 0.405936 ] [ 0.616374 0.75 0.094064 ] [ 0.172323 0.924768 0.413606 ] [ 0.672323 0.075232 0.086394 ] [ 0.827677 0.424768 0.586394 ] [ 0.327677 0.575232 0.913606 ] [ 0.827677 0.075232 0.586394 ] [ 0.327677 0.924768 0.913606 ] [ 0.172323 0.575232 0.413606 ] [ 0.672323 0.424768 0.086394 ] [ 0.602039 0.936486 0.322136 ] [ 0.102039 0.063514 0.177864 ] [ 0.397961 0.436486 0.677864 ] [ 0.897961 0.563514 0.822136 ] [ 0.397961 0.063514 0.677864 ] [ 0.897961 0.936486 0.822136 ] [ 0.602039 0.563514 0.322136 ] [ 0.102039 0.436486 0.177864 ] ] } "species" { "source-value" [ "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "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" 6.55379402 "source-unit" "angstrom" } "b" { "source-value" 13.75047978 "source-unit" "angstrom" } "c" { "source-value" 14.74003199 "source-unit" "angstrom" } }