{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pc2_1n" } "basis-atom-coordinates" { "source-value" [ [ 0.536493 0.377871 0.819185 ] [ 0.463507 0.877871 0.180815 ] [ 0.963507 0.377871 0.319185 ] [ 0.036493 0.877871 0.680815 ] [ 0.51254 0.065403 0.50224 ] [ 0.48746 0.565403 0.49776 ] [ 0.98746 0.065403 0.00224 ] [ 0.01254 0.565403 0.99776 ] [ 0.889606 0.178145 0.676954 ] [ 0.110394 0.678145 0.323046 ] [ 0.610394 0.178145 0.176954 ] [ 0.389606 0.678145 0.823046 ] [ 0.061437 0.239572 0.550891 ] [ 0.938563 0.739572 0.449109 ] [ 0.438563 0.239572 0.050891 ] [ 0.561437 0.739572 0.949109 ] [ 0.967747 0.31878 0.791255 ] [ 0.032253 0.81878 0.208745 ] [ 0.532253 0.31878 0.291255 ] [ 0.467747 0.81878 0.708745 ] [ 0.050671 0.45609 0.565136 ] [ 0.949329 0.95609 0.434864 ] [ 0.449329 0.45609 0.065136 ] [ 0.550671 0.95609 0.934864 ] [ 0.179008 0.225702 0.696652 ] [ 0.820992 0.725702 0.303348 ] [ 0.320992 0.225702 0.196652 ] [ 0.679008 0.725702 0.803348 ] [ 0.874343 0.479391 0.695803 ] [ 0.125657 0.979391 0.304197 ] [ 0.625657 0.479391 0.195803 ] [ 0.374343 0.979391 0.804197 ] [ 0.798054 0.338444 0.582198 ] [ 0.201946 0.838444 0.417802 ] [ 0.701946 0.338444 0.082198 ] [ 0.298054 0.838444 0.917802 ] [ 0.168334 0.441013 0.710983 ] [ 0.831666 0.941013 0.289017 ] [ 0.331666 0.441013 0.210983 ] [ 0.668334 0.941013 0.789017 ] [ 0.538328 0.904359 0.497077 ] [ 0.461672 0.404359 0.502923 ] [ 0.961672 0.904359 0.997077 ] [ 0.038328 0.404359 0.002923 ] [ 0.346297 0.376635 0.877733 ] [ 0.653703 0.876635 0.122267 ] [ 0.153703 0.376635 0.377733 ] [ 0.846297 0.876635 0.622267 ] [ 0.601506 0.224917 0.801352 ] [ 0.398494 0.724917 0.198648 ] [ 0.898494 0.224917 0.301352 ] [ 0.101506 0.724917 0.698648 ] [ 0.325349 0.107717 0.447657 ] [ 0.674651 0.607717 0.552343 ] [ 0.174651 0.107717 0.947657 ] [ 0.825349 0.607717 0.052343 ] [ 0.510998 0.117312 0.616673 ] [ 0.489002 0.617312 0.383327 ] [ 0.989002 0.117312 0.116673 ] [ 0.010998 0.617312 0.883327 ] [ 0.679287 0.138447 0.445376 ] [ 0.320713 0.638447 0.554624 ] [ 0.820713 0.138447 0.945376 ] [ 0.179287 0.638447 0.054624 ] [ 0.511099 0.451714 0.712283 ] [ 0.488901 0.951714 0.287717 ] [ 0.988901 0.451714 0.212283 ] [ 0.011099 0.951714 0.787717 ] [ 0.683466 0.461568 0.882831 ] [ 0.316534 0.961568 0.117169 ] [ 0.816534 0.461568 0.382831 ] [ 0.183466 0.961568 0.617169 ] ] } "species" { "source-value" [ "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.13157373 "source-unit" "angstrom" } "b" { "source-value" 13.52340165 "source-unit" "angstrom" } "c" { "source-value" 18.30142323 "source-unit" "angstrom" } }