{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.816605 0.005593 0.426545 ] [ 0.036514 0.75 0.222785 ] [ 0.463486 0.25 0.722785 ] [ 0.316605 0.494407 0.073455 ] [ 0.183395 0.505593 0.573455 ] [ 0.683395 0.505593 0.926545 ] [ 0.963486 0.25 0.777215 ] [ 0.316605 0.005593 0.073455 ] [ 0.183395 0.994407 0.573455 ] [ 0.683395 0.994407 0.926545 ] [ 0.536514 0.75 0.277215 ] [ 0.816605 0.494407 0.426545 ] [ 0.753525 0.932146 0.670628 ] [ 0.023547 0.75 0.96163 ] [ 0.523547 0.75 0.53837 ] [ 0.253525 0.567854 0.829372 ] [ 0.476453 0.25 0.46163 ] [ 0.246475 0.432146 0.329372 ] [ 0.246475 0.067854 0.329372 ] [ 0.746475 0.067854 0.170628 ] [ 0.753525 0.567854 0.670628 ] [ 0.746475 0.432146 0.170628 ] [ 0.976453 0.25 0.03837 ] [ 0.253525 0.932146 0.829372 ] [ 0.137355 0.75 0.052334 ] [ 0.362645 0.25 0.552334 ] [ 0.573262 0.592663 0.609927 ] [ 0.573262 0.907337 0.609927 ] [ 0.78127 0.943626 0.251756 ] [ 0.073262 0.907337 0.890073 ] [ 0.78127 0.556374 0.251756 ] [ 0.637355 0.75 0.447666 ] [ 0.426738 0.092663 0.390073 ] [ 0.71873 0.056374 0.751756 ] [ 0.926738 0.407337 0.109927 ] [ 0.833245 0.75 0.972227 ] [ 0.604665 0.036614 0.098195 ] [ 0.726376 0.25 0.223425 ] [ 0.426738 0.407337 0.390073 ] [ 0.166755 0.25 0.027773 ] [ 0.21873 0.443626 0.748244 ] [ 0.666755 0.25 0.472227 ] [ 0.28127 0.556374 0.248244 ] [ 0.862645 0.25 0.947666 ] [ 0.71873 0.443626 0.751756 ] [ 0.104665 0.036614 0.401805 ] [ 0.773624 0.75 0.723425 ] [ 0.895335 0.963386 0.598195 ] [ 0.21873 0.056374 0.748244 ] [ 0.28127 0.943626 0.248244 ] [ 0.926738 0.092663 0.109927 ] [ 0.273624 0.75 0.776575 ] [ 0.604665 0.463386 0.098195 ] [ 0.333245 0.75 0.527773 ] [ 0.895335 0.536614 0.598195 ] [ 0.104665 0.463386 0.401805 ] [ 0.073262 0.592663 0.890073 ] [ 0.395335 0.963386 0.901805 ] [ 0.226376 0.25 0.276575 ] [ 0.395335 0.536614 0.901805 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" 7.80655285 "source-unit" "angstrom" } "b" { "source-value" 8.03149194 "source-unit" "angstrom" } "c" { "source-value" 13.42037224 "source-unit" "angstrom" } }