{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.316993 0.185971 0.94781 ] [ 0.683007 0.685971 0.55219 ] [ 0.683007 0.814029 0.05219 ] [ 0.316993 0.314029 0.44781 ] [ 0.739122 0.398819 0.26011 ] [ 0.260878 0.898819 0.23989 ] [ 0.260878 0.601181 0.73989 ] [ 0.739122 0.101181 0.76011 ] [ 0.931921 0.368673 0.688639 ] [ 0.068079 0.868673 0.811361 ] [ 0.068079 0.631327 0.311361 ] [ 0.931921 0.131327 0.188639 ] [ 0.629272 0.403013 0.831546 ] [ 0.370728 0.903013 0.668454 ] [ 0.370728 0.596987 0.168454 ] [ 0.629272 0.096987 0.331546 ] [ 0.645389 0.409884 0.014702 ] [ 0.354611 0.909884 0.485298 ] [ 0.354611 0.590116 0.985298 ] [ 0.645389 0.090116 0.514702 ] [ 0.58514 0.237179 0.256931 ] [ 0.41486 0.737179 0.243069 ] [ 0.41486 0.762821 0.743069 ] [ 0.58514 0.262821 0.756931 ] [ 0.511391 0.500497 0.275476 ] [ 0.488609 0.000497 0.224524 ] [ 0.488609 0.499503 0.724524 ] [ 0.511391 0.999503 0.775476 ] [ 0.825792 0.445918 0.806983 ] [ 0.174208 0.945918 0.693017 ] [ 0.174208 0.554082 0.193017 ] [ 0.825792 0.054082 0.306983 ] [ 0.943761 0.278511 0.2402 ] [ 0.056239 0.778511 0.2598 ] [ 0.056239 0.721489 0.7598 ] [ 0.943761 0.221489 0.7402 ] [ 0.124488 0.072524 0.235862 ] [ 0.875512 0.572524 0.264138 ] [ 0.875512 0.927476 0.764138 ] [ 0.124488 0.427476 0.735862 ] [ 0.818505 0.103415 0.011009 ] [ 0.181495 0.603415 0.488991 ] [ 0.181495 0.896585 0.988991 ] [ 0.818505 0.396585 0.511009 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Cr" "Cr" "Cr" "Cr" "P" "P" "P" "P" "P" "P" "P" "P" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.61079317624 "source-unit" "angstrom" } "b" { "source-value" 10.09663418 "source-unit" "angstrom" } "c" { "source-value" 8.36103926228 "source-unit" "angstrom" } "beta" { "source-value" 106.197008923 "source-unit" "degree" } }