{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.891962 0.425171 0.836831 ] [ 0.891962 0.074829 0.336831 ] [ 0.108038 0.574829 0.163169 ] [ 0.108038 0.925171 0.663169 ] [ 0.748703 0.470479 0.6628 ] [ 0.748703 0.029521 0.1628 ] [ 0.251297 0.529521 0.3372 ] [ 0.251297 0.970479 0.8372 ] [ 0.785332 0.666388 0.771451 ] [ 0.785332 0.833612 0.271451 ] [ 0.214668 0.333612 0.228549 ] [ 0.214668 0.166388 0.728549 ] [ 0.582007 0.479226 0.734892 ] [ 0.582007 0.020774 0.234892 ] [ 0.417993 0.520774 0.265108 ] [ 0.417993 0.979226 0.765108 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0.752812 0.510598 0.751238 ] [ 0.752812 0.989402 0.251238 ] [ 0.247188 0.489402 0.248762 ] [ 0.247188 0.010598 0.748762 ] [ 0.898789 0.764588 0.547122 ] [ 0.898789 0.735412 0.047122 ] [ 0.101211 0.235412 0.452878 ] [ 0.101211 0.264588 0.952878 ] [ 0.280659 0.454135 0.705963 ] [ 0.280659 0.045865 0.205963 ] [ 0.719341 0.545865 0.294037 ] [ 0.719341 0.954135 0.794037 ] [ 0.765145 0.345454 0.532768 ] [ 0.765145 0.154546 0.032768 ] [ 0.234855 0.654546 0.467232 ] [ 0.234855 0.845454 0.967232 ] ] } "species" { "source-value" [ "Sc" "Sc" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "N" "N" "N" "N" "N" "N" "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" 6.52146351 "source-unit" "angstrom" } "b" { "source-value" 6.51927407 "source-unit" "angstrom" } "c" { "source-value" 11.4781272 "source-unit" "angstrom" } "beta" { "source-value" 124.13475384 "source-unit" "degree" } }