{ "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 0 0 ] [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.5 ] [ 0.25 0.721515 0.137156 ] [ 0.75 0.221515 0.362844 ] [ 0.25 0.778485 0.637156 ] [ 0.75 0.278485 0.862844 ] [ 0.75 0.636683 0.126992 ] [ 0.25 0.136683 0.373008 ] [ 0.75 0.863317 0.626992 ] [ 0.25 0.363317 0.873008 ] [ 0.25 0.473065 0.02589 ] [ 0.75 0.143312 0.041512 ] [ 0.568315 0.766135 0.124066 ] [ 0.931685 0.766135 0.124066 ] [ 0.25 0.016251 0.229659 ] [ 0.75 0.516251 0.270341 ] [ 0.068315 0.266135 0.375934 ] [ 0.431685 0.266135 0.375934 ] [ 0.25 0.643312 0.458488 ] [ 0.75 0.973065 0.47411 ] [ 0.25 0.026935 0.52589 ] [ 0.75 0.356688 0.541512 ] [ 0.568315 0.733865 0.624066 ] [ 0.931685 0.733865 0.624066 ] [ 0.25 0.483749 0.729659 ] [ 0.75 0.983749 0.770341 ] [ 0.068315 0.233865 0.875934 ] [ 0.431685 0.233865 0.875934 ] [ 0.25 0.856688 0.958488 ] [ 0.75 0.526935 0.97411 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Te" "Te" "Te" "Te" "P" "P" "P" "P" "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" 6.81560586 "source-unit" "angstrom" } "b" { "source-value" 7.36584238 "source-unit" "angstrom" } "c" { "source-value" 8.7616495 "source-unit" "angstrom" } }