{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Icma" } "basis-atom-coordinates" { "source-value" [ [ 0.748273 0.869927 0 ] [ 0.248273 0.630073 0 ] [ 0.751727 0.369927 0 ] [ 0.251727 0.130073 0 ] [ 0.248273 0.369927 0.5 ] [ 0.748273 0.130073 0.5 ] [ 0.251727 0.869927 0.5 ] [ 0.751727 0.630073 0.5 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0.5 0.244608 0.25 ] [ 0.5 0.755392 0.25 ] [ 0.5 0.244608 0.75 ] [ 0.5 0.755392 0.75 ] [ 0 0.5 0.25 ] [ 0 0.5 0.75 ] [ 0 0.744608 0.75 ] [ 0 0.255392 0.75 ] [ 0 0.744608 0.25 ] [ 0 0.255392 0.25 ] [ 0.244747 0.124507 0.335522 ] [ 0.244747 0.875493 0.164478 ] [ 0.755253 0.124507 0.164478 ] [ 0.755253 0.875493 0.335522 ] [ 0.244747 0.875493 0.835522 ] [ 0.244747 0.124507 0.664478 ] [ 0.755253 0.124507 0.835522 ] [ 0.755253 0.875493 0.664478 ] [ 0.744747 0.624507 0.835522 ] [ 0.744747 0.375493 0.664478 ] [ 0.255253 0.624507 0.664478 ] [ 0.255253 0.375493 0.835522 ] [ 0.744747 0.375493 0.335522 ] [ 0.744747 0.624507 0.164478 ] [ 0.255253 0.624507 0.335522 ] [ 0.255253 0.375493 0.164478 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" 5.18708233908 "source-unit" "angstrom" } "b" { "source-value" 10.5978742096 "source-unit" "angstrom" } "c" { "source-value" 12.9028971746 "source-unit" "angstrom" } }