{ "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 0.5 0 ] [ 0.352057 0.809717 0.690386 ] [ 0 0 0 ] [ 0.34084 0.292397 0.647504 ] [ 0.65916 0.707603 0.352496 ] [ 0.647943 0.190283 0.309614 ] [ 0.997879 0.530768 0.260175 ] [ 0.141109 0.832675 0.169458 ] [ 0.333194 0.788044 0.903873 ] [ 0.352409 0.850761 0.432908 ] [ 0.066226 0.068873 0.400527 ] [ 0.259291 0.504448 0.499232 ] [ 0.254866 0.281367 0.240024 ] [ 0.375898 0.142708 0.834533 ] [ 0.615624 0.56312 0.939299 ] [ 0.384376 0.43688 0.060701 ] [ 0.624102 0.857292 0.165467 ] [ 0.745134 0.718633 0.759976 ] [ 0.740709 0.495552 0.500768 ] [ 0.933774 0.931127 0.599473 ] [ 0.647591 0.149239 0.567092 ] [ 0.666806 0.211956 0.096127 ] [ 0.858891 0.167325 0.830542 ] [ 0.002121 0.469232 0.739825 ] [ 0.185258 0.917017 0.333411 ] [ 0.163626 0.436327 0.333095 ] [ 0.477722 0.264995 0.996603 ] [ 0.522278 0.735005 0.003397 ] [ 0.836374 0.563673 0.666905 ] [ 0.814742 0.082983 0.666589 ] [ 0.061882 0.548371 0.353197 ] [ 0.259297 0.932123 0.449058 ] [ 0.408124 0.836577 0.999674 ] [ 0.230215 0.811706 0.243095 ] [ 0.146209 0.344792 0.218812 ] [ 0.061475 0.005231 0.308542 ] [ 0.344015 0.244708 0.890902 ] [ 0.274033 0.41018 0.425777 ] [ 0.498392 0.610965 0.902666 ] [ 0.501608 0.389035 0.097334 ] [ 0.725967 0.58982 0.574223 ] [ 0.655985 0.755292 0.109098 ] [ 0.938525 0.994769 0.691458 ] [ 0.853791 0.655208 0.781188 ] [ 0.769785 0.188294 0.756905 ] [ 0.591876 0.163423 0.000326 ] [ 0.740703 0.067877 0.550942 ] [ 0.938118 0.451629 0.646803 ] [ 0.134115 0.945924 0.927064 ] [ 0.063896 0.509997 0.895245 ] [ 0.042968 0.35557 0.978515 ] [ 0.144352 0.82952 0.666318 ] [ 0.077106 0.93383 0.082316 ] [ 0.281976 0.722442 0.762222 ] [ 0.425187 0.949391 0.792945 ] [ 0.275624 0.669121 0.587961 ] [ 0.187166 0.312207 0.716631 ] [ 0.423408 0.895724 0.619299 ] [ 0.166273 0.204419 0.543198 ] [ 0.218274 0.580434 0.068908 ] [ 0.341085 0.432032 0.627183 ] [ 0.558523 0.787288 0.713853 ] [ 0.34087 0.152866 0.668383 ] [ 0.171391 0.142121 0.063922 ] [ 0.50724 0.728891 0.422674 ] [ 0.514238 0.380573 0.751344 ] [ 0.485762 0.619427 0.248656 ] [ 0.49276 0.271109 0.577326 ] [ 0.828609 0.857879 0.936078 ] [ 0.65913 0.847134 0.331617 ] [ 0.441477 0.212712 0.286147 ] [ 0.658915 0.567968 0.372817 ] [ 0.781726 0.419566 0.931092 ] [ 0.833727 0.795581 0.456802 ] [ 0.576592 0.104276 0.380701 ] [ 0.812834 0.687793 0.283369 ] [ 0.724376 0.330879 0.412039 ] [ 0.574813 0.050609 0.207055 ] [ 0.718024 0.277558 0.237778 ] [ 0.922894 0.06617 0.917684 ] [ 0.855648 0.17048 0.333682 ] [ 0.957032 0.64443 0.021485 ] [ 0.936104 0.490003 0.104755 ] [ 0.865885 0.054076 0.072936 ] ] } "species" { "source-value" [ "As" "As" "As" "As" "As" "As" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "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" 8.21289345 "source-unit" "angstrom" } "b" { "source-value" 11.82474979 "source-unit" "angstrom" } "c" { "source-value" 15.19635518 "source-unit" "angstrom" } "alpha" { "source-value" 107.95864245 "source-unit" "degree" } "beta" { "source-value" 99.2347896 "source-unit" "degree" } "gamma" { "source-value" 104.06891237 "source-unit" "degree" } }