{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0 0.5 0.5 ] [ 0.84227 0 0.52504 ] [ 0.795751 0 0.166673 ] [ 0.204249 0 0.833327 ] [ 0.15773 0 0.47496 ] [ 0.5 0 0.5 ] [ 0.34227 0.5 0.52504 ] [ 0.295751 0.5 0.166673 ] [ 0.704249 0.5 0.833327 ] [ 0.65773 0.5 0.47496 ] [ 0.07581 0 0.652538 ] [ 0.170664 0.5 0.988823 ] [ 0.829336 0.5 0.011177 ] [ 0.083782 0.5 0.323653 ] [ 0.916218 0.5 0.676347 ] [ 0.761739 0.5 0.344323 ] [ 0.238261 0.5 0.655677 ] [ 0.92419 0 0.347462 ] [ 0.57581 0.5 0.652538 ] [ 0.670664 0 0.988823 ] [ 0.329336 0 0.011177 ] [ 0.583782 0 0.323653 ] [ 0.416218 0 0.676347 ] [ 0.261739 0 0.344323 ] [ 0.738261 0 0.655677 ] [ 0.42419 0.5 0.347462 ] ] } "species" { "source-value" [ "Tl" "Tl" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "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" 19.0340383691 "source-unit" "angstrom" } "b" { "source-value" 3.68055294274 "source-unit" "angstrom" } "c" { "source-value" 9.08444905758 "source-unit" "angstrom" } "beta" { "source-value" 105.353437388 "source-unit" "degree" } }