{ "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" [ [ 0.045771 0.420581 0.833989 ] [ 0.830963 0.241732 0.100714 ] [ 0.048916 0.884899 0.175884 ] [ 0.377664 0.92903 0.640606 ] [ 0.745945 0.951257 0.07922 ] [ 0.254055 0.048743 0.92078 ] [ 0.867267 0.723602 0.414502 ] [ 0.132733 0.276398 0.585498 ] [ 0.951084 0.115101 0.824116 ] [ 0.539429 0.794133 0.308512 ] [ 0.954229 0.579419 0.166011 ] [ 0.460571 0.205867 0.691488 ] [ 0.622336 0.07097 0.359394 ] [ 0.169037 0.758268 0.899286 ] [ 0.168625 0.226375 0.768526 ] [ 0.961667 0.05638 0.022613 ] [ 0.75497 0.886761 0.276403 ] [ 0.24503 0.113239 0.723597 ] [ 0.038333 0.94362 0.977387 ] [ 0.831375 0.773625 0.231474 ] [ 0.041783 0.434836 0.36378 ] [ 0.143222 0.303826 0.041281 ] [ 0.604073 0.07855 0.878051 ] [ 0.646133 0.524473 0.224779 ] [ 0.434601 0.344018 0.478615 ] [ 0.565399 0.655982 0.521385 ] [ 0.282572 0.046942 0.430944 ] [ 0.395927 0.92145 0.121949 ] [ 0.856778 0.696174 0.958719 ] [ 0.187713 0.752785 0.373825 ] [ 0.717596 0.391873 0.908373 ] [ 0.353867 0.475527 0.775221 ] [ 0.282404 0.608127 0.091627 ] [ 0.930346 0.130644 0.303173 ] [ 0.069654 0.869356 0.696827 ] [ 0.500632 0.21898 0.169321 ] [ 0.717428 0.953058 0.569056 ] [ 0.958217 0.565164 0.63622 ] [ 0.812287 0.247215 0.626175 ] [ 0.499368 0.78102 0.830679 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "C" "C" "C" "C" "C" "C" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.90160983592 "source-unit" "angstrom" } "b" { "source-value" 11.9525156975 "source-unit" "angstrom" } "c" { "source-value" 14.2214795893 "source-unit" "angstrom" } "alpha" { "source-value" 79.3437862393 "source-unit" "degree" } "beta" { "source-value" 71.1638047666 "source-unit" "degree" } "gamma" { "source-value" 65.9013388888 "source-unit" "degree" } }