{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnab" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.753702 0 ] [ 0.25 0.746298 0.5 ] [ 0.25 0.246298 0 ] [ 0.75 0.253702 0.5 ] [ 0.300523 0.660187 0.799681 ] [ 0.300523 0.160187 0.700319 ] [ 0.800523 0.339813 0.799681 ] [ 0.199477 0.160187 0.299681 ] [ 0.699477 0.339813 0.200319 ] [ 0.699477 0.839813 0.299681 ] [ 0.199477 0.660187 0.200319 ] [ 0.800523 0.839813 0.700319 ] [ 0.153626 0.368938 0.777963 ] [ 0.153626 0.868938 0.722037 ] [ 0.653626 0.131062 0.722037 ] [ 0.346374 0.368938 0.222037 ] [ 0.846374 0.131062 0.277963 ] [ 0.846374 0.631062 0.222037 ] [ 0.346374 0.868938 0.277963 ] [ 0.653626 0.631062 0.777963 ] [ 0.248587 0.73352 0.906845 ] [ 0.748587 0.76648 0.593155 ] [ 0.251413 0.73352 0.093155 ] [ 0.751413 0.76648 0.406845 ] [ 0.751413 0.26648 0.093155 ] [ 0.251413 0.23352 0.406845 ] [ 0.248587 0.23352 0.593155 ] [ 0.748587 0.26648 0.906845 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "N" "N" "N" "N" "N" "N" "N" "N" "O" "O" "O" "O" "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" 4.88006985 "source-unit" "angstrom" } "b" { "source-value" 5.40355092 "source-unit" "angstrom" } "c" { "source-value" 14.56127319 "source-unit" "angstrom" } }