{ "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" [ [ 0.926469 0.194559 0.55584 ] [ 0.426469 0.305441 0.94416 ] [ 0.573531 0.694559 0.44416 ] [ 0.073531 0.805441 0.05584 ] [ 0.073531 0.805441 0.44416 ] [ 0.573531 0.694559 0.05584 ] [ 0.426469 0.305441 0.55584 ] [ 0.926469 0.194559 0.94416 ] [ 0.402514 0.105609 0.25 ] [ 0.902514 0.394391 0.25 ] [ 0.097486 0.605609 0.75 ] [ 0.597486 0.894391 0.75 ] [ 0.280226 0.526013 0.25 ] [ 0.219774 0.026013 0.75 ] [ 0.780226 0.973987 0.25 ] [ 0.719774 0.473987 0.75 ] [ 0.004325 0.930389 0.75 ] [ 0.495675 0.430389 0.25 ] [ 0.504325 0.569611 0.75 ] [ 0.995675 0.069611 0.25 ] [ 0.842276 0.533086 0.588932 ] [ 0.342276 0.966914 0.911068 ] [ 0.657724 0.033086 0.411068 ] [ 0.157724 0.466914 0.088932 ] [ 0.157724 0.466914 0.411068 ] [ 0.657724 0.033086 0.088932 ] [ 0.342276 0.966914 0.588932 ] [ 0.842276 0.533086 0.911068 ] [ 0.689439 0.238491 0.75 ] [ 0.189439 0.261509 0.75 ] [ 0.810561 0.738491 0.25 ] [ 0.310561 0.761509 0.25 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "As" "As" "As" "As" "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" 9.27887093 "source-unit" "angstrom" } "b" { "source-value" 9.34548956 "source-unit" "angstrom" } "c" { "source-value" 11.13504387 "source-unit" "angstrom" } }