{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcm" } "basis-atom-coordinates" { "source-value" [ [ 0.258565 0.25 0 ] [ 0.741435 0.75 0.5 ] [ 0.741435 0.75 0 ] [ 0.258565 0.25 0.5 ] [ 0.259249 0.202872 0.25 ] [ 0.259249 0.297128 0.75 ] [ 0.740751 0.702872 0.25 ] [ 0.740751 0.797128 0.75 ] [ 0.243533 0.721996 0.125196 ] [ 0.243533 0.778004 0.874804 ] [ 0.756467 0.221996 0.374804 ] [ 0.756467 0.278004 0.625196 ] [ 0.756467 0.278004 0.874804 ] [ 0.756467 0.221996 0.125196 ] [ 0.243533 0.778004 0.625196 ] [ 0.243533 0.721996 0.374804 ] [ 0.040363 0.044817 0.391791 ] [ 0.040363 0.455183 0.608209 ] [ 0.959637 0.544817 0.108209 ] [ 0.959637 0.955183 0.891791 ] [ 0.959637 0.955183 0.608209 ] [ 0.959637 0.544817 0.391791 ] [ 0.040363 0.455183 0.891791 ] [ 0.040363 0.044817 0.108209 ] [ 0.45798 0.467529 0.357591 ] [ 0.45798 0.032471 0.642409 ] [ 0.54202 0.967529 0.142409 ] [ 0.54202 0.532471 0.857591 ] [ 0.54202 0.532471 0.642409 ] [ 0.54202 0.967529 0.357591 ] [ 0.45798 0.032471 0.857591 ] [ 0.45798 0.467529 0.142409 ] [ 0.683662 0.25 0 ] [ 0.316338 0.75 0.5 ] [ 0.316338 0.75 0 ] [ 0.683662 0.25 0.5 ] [ 0.183582 0.775561 0.25 ] [ 0.183582 0.724439 0.75 ] [ 0.816418 0.275561 0.25 ] [ 0.816418 0.224439 0.75 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "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" 5.59754172 "source-unit" "angstrom" } "b" { "source-value" 5.68743204 "source-unit" "angstrom" } "c" { "source-value" 15.681086 "source-unit" "angstrom" } }