{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0 0.5 ] [ 0.383206 0.587817 0.261709 ] [ 0.616794 0.412183 0.738291 ] [ 0.238643 0.83952 0.946905 ] [ 0.761357 0.16048 0.053095 ] [ 0.767549 0.700054 0.024053 ] [ 0.232451 0.299946 0.975947 ] [ 0.885541 0.99647 0.833108 ] [ 0.114459 0.00353 0.166892 ] [ 0.866424 0.176888 0.383503 ] [ 0.133576 0.823112 0.616497 ] [ 0.310841 0.080653 0.419623 ] [ 0.689159 0.919347 0.580377 ] [ 0.886932 0.718405 0.397763 ] [ 0.113068 0.281595 0.602237 ] [ 0.141697 0.523334 0.195604 ] [ 0.858303 0.476666 0.804396 ] [ 0.525514 0.82605 0.226324 ] [ 0.474486 0.17395 0.773676 ] [ 0.521583 0.415591 0.227439 ] [ 0.478417 0.584409 0.772561 ] [ 0.344047 0.584091 0.395766 ] [ 0.655953 0.415909 0.604234 ] ] } "species" { "source-value" [ "U" "U" "P" "P" "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" 7.43380645202 "source-unit" "angstrom" } "b" { "source-value" 7.77501250216 "source-unit" "angstrom" } "c" { "source-value" 14.3670516857 "source-unit" "angstrom" } "alpha" { "source-value" 91.0852644342 "source-unit" "degree" } "beta" { "source-value" 91.0888300634 "source-unit" "degree" } "gamma" { "source-value" 105.648670991 "source-unit" "degree" } }