{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/a" } "basis-atom-coordinates" { "source-value" [ [ 0.095993 0.842319 0.832157 ] [ 0.907681 0.345993 0.082157 ] [ 0.092319 0.154007 0.082157 ] [ 0.904007 0.657681 0.832157 ] [ 0.904007 0.157681 0.167843 ] [ 0.092319 0.654007 0.917843 ] [ 0.907681 0.845993 0.917843 ] [ 0.095993 0.342319 0.167843 ] [ 0.623711 0.394305 0.814169 ] [ 0.355695 0.873711 0.064169 ] [ 0.644305 0.626289 0.064169 ] [ 0.376289 0.105695 0.814169 ] [ 0.623711 0.894305 0.185831 ] [ 0.355695 0.373711 0.935831 ] [ 0.644305 0.126289 0.935831 ] [ 0.376289 0.605695 0.185831 ] [ 0.595993 0.342319 0.332157 ] [ 0.407681 0.845993 0.582157 ] [ 0.592319 0.654007 0.582157 ] [ 0.404007 0.157681 0.332157 ] [ 0.404007 0.657681 0.667843 ] [ 0.592319 0.154007 0.417843 ] [ 0.407681 0.345993 0.417843 ] [ 0.595993 0.842319 0.667843 ] [ 0.123711 0.894305 0.314169 ] [ 0.855695 0.373711 0.564169 ] [ 0.144305 0.126289 0.564169 ] [ 0.876289 0.605695 0.314169 ] [ 0.123711 0.394305 0.685831 ] [ 0.855695 0.873711 0.435831 ] [ 0.144305 0.626289 0.435831 ] [ 0.876289 0.105695 0.685831 ] [ 0 0.75 0.875 ] [ 0 0.25 0.125 ] [ 0.5 0.25 0.375 ] [ 0.5 0.75 0.625 ] [ 0.70591 0.4928 0.773983 ] [ 0.2572 0.95591 0.023983 ] [ 0.7428 0.54409 0.023983 ] [ 0.29409 0.0072 0.773983 ] [ 0.29409 0.5072 0.226017 ] [ 0.7428 0.04409 0.976017 ] [ 0.2572 0.45591 0.976017 ] [ 0.70591 0.9928 0.226017 ] [ 0.5 0.25 0.875 ] [ 0.5 0.75 0.125 ] [ 0.20591 0.9928 0.273983 ] [ 0.7572 0.45591 0.523983 ] [ 0.2428 0.04409 0.523983 ] [ 0.79409 0.5072 0.273983 ] [ 0.79409 0.0072 0.726017 ] [ 0.2428 0.54409 0.476017 ] [ 0.7572 0.95591 0.476017 ] [ 0.20591 0.4928 0.726017 ] [ 0 0.75 0.375 ] [ 0 0.25 0.625 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "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" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.37459825499 "source-unit" "angstrom" } "c" { "source-value" 13.7500591817 "source-unit" "angstrom" } }