{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnam" } "basis-atom-coordinates" { "source-value" [ [ 0.932531 0.194423 0.553968 ] [ 0.432531 0.305577 0.946032 ] [ 0.567469 0.694423 0.446032 ] [ 0.067469 0.805577 0.053968 ] [ 0.067469 0.805577 0.446032 ] [ 0.567469 0.694423 0.053968 ] [ 0.432531 0.305577 0.553968 ] [ 0.932531 0.194423 0.946032 ] [ 0.402098 0.108439 0.25 ] [ 0.902098 0.391561 0.25 ] [ 0.097902 0.608439 0.75 ] [ 0.597902 0.891561 0.75 ] [ 0.279624 0.527786 0.25 ] [ 0.779624 0.972214 0.25 ] [ 0.220376 0.027786 0.75 ] [ 0.720376 0.472214 0.75 ] [ 0.840342 0.532626 0.587761 ] [ 0.340342 0.967374 0.912239 ] [ 0.659658 0.032626 0.412239 ] [ 0.159658 0.467374 0.087761 ] [ 0.159658 0.467374 0.412239 ] [ 0.659658 0.032626 0.087761 ] [ 0.340342 0.967374 0.587761 ] [ 0.840342 0.532626 0.912239 ] [ 0.691137 0.238702 0.75 ] [ 0.191137 0.261298 0.75 ] [ 0.808863 0.738702 0.25 ] [ 0.308863 0.761298 0.25 ] [ 0.005438 0.932885 0.75 ] [ 0.505438 0.567115 0.75 ] [ 0.494562 0.432885 0.25 ] [ 0.994562 0.067115 0.25 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "P" "P" "P" "P" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.47131546 "source-unit" "angstrom" } "b" { "source-value" 9.58660741 "source-unit" "angstrom" } "c" { "source-value" 11.2988978 "source-unit" "angstrom" } }