{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.632192 0.574796 ] [ 0.75 0.367808 0.425204 ] [ 0.25 0.132192 0.925204 ] [ 0.75 0.867808 0.074796 ] [ 0.25 0.976588 0.325152 ] [ 0.75 0.023412 0.674848 ] [ 0.25 0.476588 0.174848 ] [ 0.75 0.523412 0.825152 ] [ 0.25 0.72696 0.927673 ] [ 0.75 0.27304 0.072327 ] [ 0.25 0.22696 0.572327 ] [ 0.75 0.77304 0.427673 ] [ 0.25 0.806802 0.097458 ] [ 0.75 0.193198 0.902542 ] [ 0.25 0.306802 0.402542 ] [ 0.75 0.693198 0.597458 ] [ 0.508425 0.331728 0.648224 ] [ 0.008425 0.668272 0.351776 ] [ 0.991575 0.831728 0.851776 ] [ 0.491575 0.168272 0.148224 ] [ 0.491575 0.668272 0.351776 ] [ 0.991575 0.331728 0.648224 ] [ 0.008425 0.168272 0.148224 ] [ 0.508425 0.831728 0.851776 ] [ 0.75 0.519078 0.088666 ] [ 0.25 0.480922 0.911334 ] [ 0.75 0.019078 0.411334 ] [ 0.25 0.980922 0.588666 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ti" "Ti" "Ti" "Ti" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.90665652 "source-unit" "angstrom" } "b" { "source-value" 9.13939005 "source-unit" "angstrom" } "c" { "source-value" 12.64034774 "source-unit" "angstrom" } }