{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.045225 0.30303 0.858482 ] [ 0.954775 0.80303 0.641518 ] [ 0 0.5 0.5 ] [ 0.045225 0.19697 0.358482 ] [ 0.954775 0.69697 0.141518 ] [ 0.553779 0.291665 0.873115 ] [ 0.446221 0.791665 0.626885 ] [ 0.553779 0.208335 0.373115 ] [ 0.446221 0.708335 0.126885 ] [ 0.643482 0.848373 0.974944 ] [ 0.23272 0.652059 0.793356 ] [ 0.76728 0.152059 0.706644 ] [ 0.356518 0.348373 0.525056 ] [ 0.643482 0.651627 0.474944 ] [ 0.23272 0.847941 0.293356 ] [ 0.76728 0.347941 0.206644 ] [ 0.356518 0.151627 0.025056 ] [ 0.268421 0.477444 0.890583 ] [ 0.651689 0.583533 0.94594 ] [ 0.537858 0.064472 0.875373 ] [ 0.272686 0.916927 0.78173 ] [ 0.160474 0.98126 0.644353 ] [ 0.839526 0.48126 0.855647 ] [ 0.727314 0.416927 0.71827 ] [ 0.462142 0.564472 0.624627 ] [ 0.348311 0.083533 0.55406 ] [ 0.731579 0.977444 0.609417 ] [ 0.268421 0.022556 0.390583 ] [ 0.651689 0.916467 0.44594 ] [ 0.537858 0.435528 0.375373 ] [ 0.272686 0.583073 0.28173 ] [ 0.160474 0.51874 0.144353 ] [ 0.839526 0.01874 0.355647 ] [ 0.727314 0.083073 0.21827 ] [ 0.462142 0.935528 0.124627 ] [ 0.348311 0.416467 0.05406 ] [ 0.731579 0.522556 0.109417 ] [ 0.230894 0.438844 0.988396 ] [ 0.386234 0.645368 0.956144 ] [ 0.360854 0.239508 0.917361 ] [ 0.400639 0.072627 0.894705 ] [ 0.035835 0.674109 0.848493 ] [ 0.845373 0.861297 0.92716 ] [ 0.727222 0.227545 0.841564 ] [ 0.494871 0.852908 0.809328 ] [ 0.760561 0.061818 0.806708 ] [ 0.142666 0.935748 0.739123 ] [ 0.857334 0.435748 0.760877 ] [ 0.239439 0.561818 0.693292 ] [ 0.505129 0.352908 0.690672 ] [ 0.272778 0.727545 0.658436 ] [ 0.154627 0.361297 0.57284 ] [ 0.964165 0.174109 0.651507 ] [ 0.599361 0.572627 0.605295 ] [ 0.639146 0.739508 0.582639 ] [ 0.613766 0.145368 0.543856 ] [ 0.230894 0.061156 0.488396 ] [ 0.769106 0.938844 0.511604 ] [ 0.386234 0.854632 0.456144 ] [ 0.360854 0.260492 0.417361 ] [ 0.400639 0.427373 0.394705 ] [ 0.035835 0.825891 0.348493 ] [ 0.845373 0.638703 0.42716 ] [ 0.727222 0.272455 0.341564 ] [ 0.494871 0.647092 0.309328 ] [ 0.760561 0.438182 0.306708 ] [ 0.142666 0.564252 0.239123 ] [ 0.857334 0.064252 0.260877 ] [ 0.239439 0.938182 0.193292 ] [ 0.505129 0.147092 0.190672 ] [ 0.272778 0.772455 0.158436 ] [ 0.154627 0.138703 0.07284 ] [ 0.964165 0.325891 0.151507 ] [ 0.599361 0.927373 0.105295 ] [ 0.639146 0.760492 0.082639 ] [ 0.613766 0.354632 0.043856 ] [ 0.769106 0.561156 0.011604 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Be" "Be" "Be" "Be" "P" "P" "P" "P" "P" "P" "P" "P" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.14569431 "source-unit" "angstrom" } "b" { "source-value" 15.16598697 "source-unit" "angstrom" } "c" { "source-value" 7.4055271 "source-unit" "angstrom" } "beta" { "source-value" 95.82613587 "source-unit" "degree" } }