{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmb" } "basis-atom-coordinates" { "source-value" [ [ 0.854532 0.75 0.885004 ] [ 0.854532 0.25 0.614996 ] [ 0.145468 0.25 0.114996 ] [ 0.145468 0.75 0.385004 ] [ 0.850957 0.131913 0.427669 ] [ 0.850957 0.868087 0.072331 ] [ 0.149043 0.631913 0.572331 ] [ 0.149043 0.368087 0.927669 ] [ 0.149043 0.868087 0.572331 ] [ 0.149043 0.131913 0.927669 ] [ 0.850957 0.368087 0.427669 ] [ 0.850957 0.631913 0.072331 ] [ 0.166763 0.75 0.706076 ] [ 0.166763 0.25 0.793924 ] [ 0.833237 0.25 0.293924 ] [ 0.833237 0.75 0.206076 ] [ 0.479273 0.75 0.639877 ] [ 0.479273 0.25 0.860123 ] [ 0.520727 0.25 0.360123 ] [ 0.520727 0.75 0.139877 ] [ 0.737572 0.046665 0.383143 ] [ 0.737572 0.953335 0.116857 ] [ 0.262428 0.546665 0.616857 ] [ 0.262428 0.453335 0.883143 ] [ 0.262428 0.953335 0.616857 ] [ 0.262428 0.046665 0.883143 ] [ 0.737572 0.453335 0.383143 ] [ 0.737572 0.546665 0.116857 ] [ 0.123178 0.127389 0.425096 ] [ 0.830734 0.06333 0.587269 ] [ 0.123178 0.872611 0.074904 ] [ 0.876822 0.372611 0.925096 ] [ 0.876822 0.872611 0.574904 ] [ 0.876822 0.127389 0.925096 ] [ 0.123178 0.372611 0.425096 ] [ 0.123178 0.627389 0.074904 ] [ 0.127024 0.75 0.880836 ] [ 0.127024 0.25 0.619164 ] [ 0.872976 0.25 0.119164 ] [ 0.872976 0.75 0.380836 ] [ 0.742983 0.75 0.795116 ] [ 0.742983 0.25 0.704884 ] [ 0.257017 0.25 0.204884 ] [ 0.257017 0.75 0.295116 ] [ 0.521352 0.628855 0.94486 ] [ 0.521352 0.371145 0.55514 ] [ 0.478648 0.128855 0.05514 ] [ 0.478648 0.871145 0.44486 ] [ 0.478648 0.371145 0.05514 ] [ 0.478648 0.628855 0.44486 ] [ 0.521352 0.871145 0.94486 ] [ 0.521352 0.128855 0.55514 ] [ 0.830734 0.56333 0.912731 ] [ 0.830734 0.43667 0.587269 ] [ 0.169266 0.06333 0.087269 ] [ 0.169266 0.93667 0.412731 ] [ 0.169266 0.43667 0.087269 ] [ 0.169266 0.56333 0.412731 ] [ 0.830734 0.93667 0.912731 ] [ 0.876822 0.627389 0.574904 ] [ 0.749079 0.137531 0.549903 ] [ 0.749079 0.862469 0.950097 ] [ 0.250921 0.637531 0.450097 ] [ 0.250921 0.362469 0.049903 ] [ 0.250921 0.862469 0.450097 ] [ 0.250921 0.137531 0.049903 ] [ 0.749079 0.362469 0.549903 ] [ 0.749079 0.637531 0.950097 ] [ 0.748057 0.75 0.129133 ] [ 0.748057 0.25 0.370867 ] [ 0.251943 0.25 0.870867 ] [ 0.251943 0.75 0.629133 ] ] } "species" { "source-value" [ "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "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" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.48553359 "source-unit" "angstrom" } "b" { "source-value" 11.32438129 "source-unit" "angstrom" } "c" { "source-value" 12.40461597 "source-unit" "angstrom" } }