{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R3m" } "basis-atom-coordinates" { "source-value" [ [ 0.735028 0.867514 0.878603 ] [ 0.132486 0.264972 0.878603 ] [ 0.132486 0.867514 0.878603 ] [ 0.401694 0.200847 0.211936 ] [ 0.799153 0.598306 0.211936 ] [ 0.799153 0.200847 0.211936 ] [ 0.068361 0.53418 0.54527 ] [ 0.46582 0.931639 0.54527 ] [ 0.46582 0.53418 0.54527 ] [ 0 0 0.436533 ] [ 0.666667 0.333333 0.769866 ] [ 0.333333 0.666667 0.1032 ] [ 0.758943 0.879472 0.300886 ] [ 0.120528 0.241057 0.300886 ] [ 0.120528 0.879472 0.300886 ] [ 0.42561 0.212805 0.634219 ] [ 0.787195 0.57439 0.634219 ] [ 0.787195 0.212805 0.634219 ] [ 0.092277 0.546138 0.967553 ] [ 0.453862 0.907723 0.967553 ] [ 0.453862 0.546138 0.967553 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "As" "As" "As" "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" 9.86870857 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }