{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/m" } "basis-atom-coordinates" { "source-value" [ [ 0.744662 0.246437 0.624997 ] [ 0.246437 0.255338 0.624997 ] [ 0.253563 0.244662 0.875003 ] [ 0.255338 0.753563 0.624997 ] [ 0.755338 0.253563 0.875003 ] [ 0.753563 0.744662 0.624997 ] [ 0.746437 0.755338 0.875003 ] [ 0.244662 0.746437 0.875003 ] [ 0.244662 0.746437 0.124997 ] [ 0.746437 0.755338 0.124997 ] [ 0.753563 0.744662 0.375003 ] [ 0.755338 0.253563 0.124997 ] [ 0.255338 0.753563 0.375003 ] [ 0.253563 0.244662 0.124997 ] [ 0.246437 0.255338 0.375003 ] [ 0.744662 0.246437 0.375003 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0 0 0.5 ] [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.751114 ] [ 0.5 0 0.5 ] [ 0 0 0.748886 ] [ 0.5 0 0 ] [ 0 0 0.251114 ] [ 0 0.5 0 ] [ 0.5 0.5 0.248886 ] [ 0.758982 0.035189 0.752594 ] [ 0 0 0.872479 ] [ 0.966006 0.25925 0.5 ] [ 0.035189 0.241018 0.752594 ] [ 0.254618 0.036012 0 ] [ 0 0.5 0.619385 ] [ 0.5 0 0.880615 ] [ 0.245382 0.463988 0.5 ] [ 0.464811 0.258982 0.747406 ] [ 0.533994 0.24075 0 ] [ 0.258982 0.535189 0.747406 ] [ 0.5 0.5 0.627521 ] [ 0.5 0.5 0.870534 ] [ 0.741018 0.464811 0.747406 ] [ 0.463988 0.754618 0.5 ] [ 0.535189 0.741018 0.747406 ] [ 0.25925 0.033994 0.5 ] [ 0.5 0 0.619385 ] [ 0 0.5 0.880615 ] [ 0.24075 0.466006 0 ] [ 0.964811 0.758982 0.752594 ] [ 0.036012 0.745382 0 ] [ 0 0 0.629466 ] [ 0.241018 0.964811 0.752594 ] [ 0.258982 0.535189 0.252594 ] [ 0.5 0.5 0.372479 ] [ 0.466006 0.75925 0 ] [ 0.535189 0.741018 0.252594 ] [ 0.754618 0.536012 0.5 ] [ 0.5 0 0.119385 ] [ 0 0.5 0.380615 ] [ 0.745382 0.963988 0 ] [ 0.964811 0.758982 0.247406 ] [ 0.033994 0.74075 0.5 ] [ 0.758982 0.035189 0.247406 ] [ 0 0 0.127521 ] [ 0 0 0.370534 ] [ 0.241018 0.964811 0.247406 ] [ 0.963988 0.254618 0 ] [ 0.035189 0.241018 0.247406 ] [ 0.75925 0.533994 0 ] [ 0 0.5 0.119385 ] [ 0.5 0 0.380615 ] [ 0.74075 0.966006 0.5 ] [ 0.464811 0.258982 0.252594 ] [ 0.536012 0.245382 0.5 ] [ 0.5 0.5 0.129466 ] [ 0.741018 0.464811 0.252594 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Fe" "Fe" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 7.95350686 "source-unit" "angstrom" } "c" { "source-value" 16.17774106 "source-unit" "angstrom" } }