{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/a" } "basis-atom-coordinates" { "source-value" [ [ 0.287657 0.543948 0.903626 ] [ 0.206052 0.537657 0.153626 ] [ 0.793948 0.962343 0.153626 ] [ 0.712343 0.956052 0.903626 ] [ 0.712343 0.456052 0.096374 ] [ 0.793948 0.462343 0.846374 ] [ 0.206052 0.037657 0.846374 ] [ 0.287657 0.043948 0.096374 ] [ 0 0.75 0.875 ] [ 0 0.25 0.125 ] [ 0.787657 0.043948 0.403626 ] [ 0.706052 0.037657 0.653626 ] [ 0.293948 0.462343 0.653626 ] [ 0.212343 0.456052 0.403626 ] [ 0.212343 0.956052 0.596374 ] [ 0.293948 0.962343 0.346374 ] [ 0.706052 0.537657 0.346374 ] [ 0.787657 0.543948 0.596374 ] [ 0.5 0.25 0.375 ] [ 0.5 0.75 0.625 ] [ 0.184289 0.693651 0.873507 ] [ 0.056349 0.434289 0.123507 ] [ 0.943651 0.065711 0.123507 ] [ 0.815711 0.806349 0.873507 ] [ 0.815711 0.306349 0.126493 ] [ 0.943651 0.565711 0.876493 ] [ 0.056349 0.934289 0.876493 ] [ 0.184289 0.193651 0.126493 ] [ 0.684289 0.193651 0.373507 ] [ 0.556349 0.934289 0.623507 ] [ 0.443651 0.565711 0.623507 ] [ 0.315711 0.306349 0.373507 ] [ 0.315711 0.806349 0.626493 ] [ 0.443651 0.065711 0.376493 ] [ 0.556349 0.434289 0.376493 ] [ 0.684289 0.693651 0.626493 ] [ 0.397624 0.404728 0.929992 ] [ 0.345272 0.647624 0.179992 ] [ 0 0.25 0.034379 ] [ 0 0.75 0.784379 ] [ 0 0.75 0.965621 ] [ 0 0.25 0.215621 ] [ 0.417775 0.098296 0.154971 ] [ 0.151704 0.167775 0.904971 ] [ 0.848296 0.332225 0.904971 ] [ 0.582225 0.401704 0.154971 ] [ 0.582225 0.901704 0.845029 ] [ 0.848296 0.832225 0.095029 ] [ 0.151704 0.667775 0.095029 ] [ 0.417775 0.598296 0.845029 ] [ 0.363436 0.152764 0.033298 ] [ 0.097236 0.113436 0.783298 ] [ 0.902764 0.386564 0.783298 ] [ 0.636564 0.347236 0.033298 ] [ 0.636564 0.847236 0.966702 ] [ 0.902764 0.886564 0.216702 ] [ 0.097236 0.613436 0.216702 ] [ 0.363436 0.652764 0.966702 ] [ 0.214049 0.932087 0.159048 ] [ 0.317913 0.964049 0.909048 ] [ 0.682087 0.535951 0.909048 ] [ 0.785951 0.567913 0.159048 ] [ 0.785951 0.067913 0.840952 ] [ 0.682087 0.035951 0.090952 ] [ 0.317913 0.464049 0.090952 ] [ 0.214049 0.432087 0.840952 ] [ 0.158737 0.98763 0.037267 ] [ 0.26237 0.908737 0.787267 ] [ 0.73763 0.591263 0.787267 ] [ 0.841263 0.51237 0.037267 ] [ 0.841263 0.01237 0.962733 ] [ 0.73763 0.091263 0.212733 ] [ 0.26237 0.408737 0.212733 ] [ 0.158737 0.48763 0.962733 ] [ 0.397624 0.904728 0.070008 ] [ 0.345272 0.147624 0.820008 ] [ 0.654728 0.352376 0.820008 ] [ 0.602376 0.595272 0.070008 ] [ 0.602376 0.095272 0.929992 ] [ 0.654728 0.852376 0.179992 ] [ 0.897624 0.904728 0.429992 ] [ 0.845272 0.147624 0.679992 ] [ 0.5 0.75 0.534379 ] [ 0.5 0.25 0.284379 ] [ 0.5 0.25 0.465621 ] [ 0.5 0.75 0.715621 ] [ 0.917775 0.598296 0.654971 ] [ 0.651704 0.667775 0.404971 ] [ 0.348296 0.832225 0.404971 ] [ 0.082225 0.901704 0.654971 ] [ 0.082225 0.401704 0.345029 ] [ 0.348296 0.332225 0.595029 ] [ 0.651704 0.167775 0.595029 ] [ 0.917775 0.098296 0.345029 ] [ 0.863436 0.652764 0.533298 ] [ 0.597236 0.613436 0.283298 ] [ 0.402764 0.886564 0.283298 ] [ 0.136564 0.847236 0.533298 ] [ 0.136564 0.347236 0.466702 ] [ 0.402764 0.386564 0.716702 ] [ 0.597236 0.113436 0.716702 ] [ 0.863436 0.152764 0.466702 ] [ 0.714049 0.432087 0.659048 ] [ 0.817913 0.464049 0.409048 ] [ 0.182087 0.035951 0.409048 ] [ 0.285951 0.067913 0.659048 ] [ 0.285951 0.567913 0.340952 ] [ 0.182087 0.535951 0.590952 ] [ 0.817913 0.964049 0.590952 ] [ 0.714049 0.932087 0.340952 ] [ 0.658737 0.48763 0.537267 ] [ 0.76237 0.408737 0.287267 ] [ 0.23763 0.091263 0.287267 ] [ 0.341263 0.01237 0.537267 ] [ 0.341263 0.51237 0.462733 ] [ 0.23763 0.591263 0.712733 ] [ 0.76237 0.908737 0.712733 ] [ 0.658737 0.98763 0.462733 ] [ 0.897624 0.404728 0.570008 ] [ 0.845272 0.647624 0.320008 ] [ 0.154728 0.852376 0.320008 ] [ 0.102376 0.095272 0.570008 ] [ 0.102376 0.595272 0.429992 ] [ 0.154728 0.352376 0.679992 ] ] } "species" { "source-value" [ "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.0450318629 "source-unit" "angstrom" } "c" { "source-value" 20.7540571869 "source-unit" "angstrom" } }