{ "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" [ [ 0.782479 0.62699 0.2512 ] [ 0.217521 0.37301 0.7488 ] [ 0.482526 0.379847 0.265868 ] [ 0.517474 0.620153 0.734132 ] [ 0.518968 0.393503 0.169004 ] [ 0.481032 0.606497 0.830996 ] [ 0.894311 0.371287 0.291854 ] [ 0.105689 0.628713 0.708146 ] [ 0.882708 0.376719 0.191941 ] [ 0.117292 0.623281 0.808059 ] [ 0.692391 0.69559 0.068545 ] [ 0.307609 0.30441 0.931455 ] [ 0.584278 0.736853 0.131253 ] [ 0.415722 0.263147 0.868747 ] [ 0.069404 0.687004 0.1517 ] [ 0.930596 0.312996 0.8483 ] [ 0.958622 0.715512 0.086344 ] [ 0.041378 0.284488 0.913656 ] [ 0.670003 0.846397 0.349915 ] [ 0.329997 0.153603 0.650085 ] [ 0.805334 0.943341 0.30282 ] [ 0.194666 0.056659 0.69718 ] [ 0.099533 0.757667 0.339696 ] [ 0.900467 0.242333 0.660304 ] [ 0.986182 0.809741 0.39292 ] [ 0.013818 0.190259 0.60708 ] [ 0.702322 0.633999 0.445044 ] [ 0.297678 0.366001 0.554956 ] [ 0.627954 0.476447 0.410004 ] [ 0.372047 0.523553 0.589996 ] [ 0.034189 0.916624 0.859401 ] [ 0.965811 0.083376 0.140599 ] [ 0.737549 0.930444 0.85562 ] [ 0.262451 0.069556 0.14438 ] [ 0.417732 0.93988 0.85606 ] [ 0.582268 0.06012 0.14394 ] [ 0.312202 0.692969 0.976058 ] [ 0.687798 0.307031 0.023942 ] [ 0.204202 0.442985 0.07001 ] [ 0.795798 0.557015 0.92999 ] [ 0.219778 0.81548 0.568168 ] [ 0.780222 0.18452 0.431832 ] [ 0.519356 0.818439 0.572171 ] [ 0.480644 0.181561 0.427829 ] [ 0.866949 0.826838 0.573383 ] [ 0.133051 0.173162 0.426617 ] [ 0.755962 0.528771 0.64363 ] [ 0.244038 0.471229 0.35637 ] [ 0.651021 0.255529 0.709966 ] [ 0.348979 0.744471 0.290034 ] [ 0.551698 0.436626 0.226175 ] [ 0.448302 0.563374 0.773825 ] [ 0.877668 0.428681 0.245937 ] [ 0.122332 0.571319 0.754063 ] [ 0.664134 0.696352 0.128622 ] [ 0.335866 0.303648 0.871378 ] [ 0.96982 0.692552 0.145609 ] [ 0.03018 0.307448 0.854391 ] [ 0.753072 0.844755 0.314403 ] [ 0.246928 0.155245 0.685597 ] [ 0.995079 0.750736 0.342546 ] [ 0.004921 0.249264 0.657454 ] [ 0.675868 0.572454 0.391846 ] [ 0.324132 0.427546 0.608154 ] ] } "species" { "source-value" [ "Ca" "Ca" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "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" 9.54554466 "source-unit" "angstrom" } "b" { "source-value" 9.96935585 "source-unit" "angstrom" } "c" { "source-value" 15.61368236 "source-unit" "angstrom" } "alpha" { "source-value" 93.06476269 "source-unit" "degree" } "beta" { "source-value" 90.65562331 "source-unit" "degree" } "gamma" { "source-value" 108.84831488 "source-unit" "degree" } }