{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmme" } "basis-atom-coordinates" { "source-value" [ [ 0 0.25 0.892582 ] [ 0 0.75 0.107418 ] [ 0.5 0.75 0.892582 ] [ 0.5 0.25 0.107418 ] [ 0.75 0 0.5 ] [ 0.25 0 0.5 ] [ 0.25 0.5 0.5 ] [ 0.75 0.5 0.5 ] [ 0.833434 0.25 0.725736 ] [ 0.160005 0.06609 0.331252 ] [ 0.839995 0.93391 0.668748 ] [ 0.660005 0.06609 0.668748 ] [ 0.339995 0.06609 0.668748 ] [ 0 0.894671 0.103427 ] [ 0.339995 0.93391 0.331252 ] [ 0.160005 0.93391 0.668748 ] [ 0.839995 0.06609 0.331252 ] [ 0.833434 0.75 0.274264 ] [ 0.166566 0.75 0.274264 ] [ 0.660005 0.93391 0.331252 ] [ 0 0.75 0.753864 ] [ 0 0.605329 0.103427 ] [ 0.166566 0.25 0.725736 ] [ 0 0.394671 0.896573 ] [ 0 0.25 0.246136 ] [ 0 0.105329 0.896573 ] [ 0.333434 0.75 0.725736 ] [ 0.660005 0.56609 0.331252 ] [ 0.339995 0.43391 0.668748 ] [ 0.160005 0.56609 0.668748 ] [ 0.839995 0.56609 0.668748 ] [ 0.5 0.394671 0.103427 ] [ 0.839995 0.43391 0.331252 ] [ 0.660005 0.43391 0.668748 ] [ 0.339995 0.56609 0.331252 ] [ 0.333434 0.25 0.274264 ] [ 0.666566 0.25 0.274264 ] [ 0.160005 0.43391 0.331252 ] [ 0.5 0.25 0.753864 ] [ 0.5 0.105329 0.103427 ] [ 0.666566 0.75 0.725736 ] [ 0.5 0.894671 0.896573 ] [ 0.5 0.75 0.246136 ] [ 0.5 0.605329 0.896573 ] ] } "species" { "source-value" [ "Sn" "Sn" "Sn" "Sn" "P" "P" "P" "P" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.5321821465 "source-unit" "angstrom" } "b" { "source-value" 17.0440433748 "source-unit" "angstrom" } "c" { "source-value" 6.74393872 "source-unit" "angstrom" } }