{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4bm" } "basis-atom-coordinates" { "source-value" [ [ 0.171665 0.671665 0.995654 ] [ 0.671665 0.828335 0.995654 ] [ 0.328335 0.171665 0.995654 ] [ 0.828335 0.328335 0.995654 ] [ 0.5 0.5 0.538654 ] [ 0 0 0.538654 ] [ 0.370527 0.870527 0.519561 ] [ 0.870527 0.629473 0.519561 ] [ 0.129473 0.370527 0.519561 ] [ 0.629473 0.129473 0.519561 ] [ 0.5 0.5 0.225592 ] [ 0 0 0.225592 ] [ 0.793574 0.077399 0.652851 ] [ 0.206426 0.922601 0.652851 ] [ 0.922601 0.793574 0.652851 ] [ 0.077399 0.206426 0.652851 ] [ 0.422601 0.706426 0.652851 ] [ 0.706426 0.577399 0.652851 ] [ 0.293574 0.422601 0.652851 ] [ 0.577399 0.293574 0.652851 ] [ 0.5 0 0.631208 ] [ 0 0.5 0.631208 ] [ 0.629185 0.129185 0.217706 ] [ 0.129185 0.370815 0.217706 ] [ 0.870815 0.629185 0.217706 ] [ 0.370815 0.870815 0.217706 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "V" "V" "Si" "Si" "Si" "Si" "O" "O" "O" "O" "O" "O" "O" "O" "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" 8.60498376 "source-unit" "angstrom" } "c" { "source-value" 5.33279263 "source-unit" "angstrom" } }