{ "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" [ [ 0.770955 0.12581 0.814716 ] [ 0.229045 0.62581 0.685284 ] [ 0.229045 0.87419 0.185284 ] [ 0.770955 0.37419 0.314716 ] [ 0.665661 0.847236 0.508575 ] [ 0.334339 0.347236 0.991425 ] [ 0.334339 0.152764 0.491425 ] [ 0.665661 0.652764 0.008575 ] [ 0.767138 0.635182 0.781052 ] [ 0.232862 0.135182 0.718948 ] [ 0.232862 0.364818 0.218948 ] [ 0.767138 0.864818 0.281052 ] [ 0.669351 0.567052 0.917332 ] [ 0.330649 0.067052 0.582668 ] [ 0.330649 0.432948 0.082668 ] [ 0.669351 0.932948 0.417332 ] [ 0.6335 0.744417 0.664861 ] [ 0.3665 0.244417 0.835139 ] [ 0.3665 0.255583 0.335139 ] [ 0.6335 0.755583 0.164861 ] [ 0.802815 0.489138 0.693008 ] [ 0.197185 0.989138 0.806992 ] [ 0.197185 0.510862 0.306992 ] [ 0.802815 0.010862 0.193008 ] [ 0.9263 0.72391 0.878276 ] [ 0.0737 0.22391 0.621724 ] [ 0.0737 0.27609 0.121724 ] [ 0.9263 0.77609 0.378276 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "H" "H" "H" "H" "S" "S" "S" "S" "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" 7.8001863517 "source-unit" "angstrom" } "b" { "source-value" 8.21086641 "source-unit" "angstrom" } "c" { "source-value" 8.04394686069 "source-unit" "angstrom" } "beta" { "source-value" 106.316038394 "source-unit" "degree" } }