{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P1" } "basis-atom-coordinates" { "source-value" [ [ 0.152835 0.272519 0.570765 ] [ 0.426437 0.738726 0.115534 ] [ 0.642474 0.312746 0.876023 ] [ 0.849135 0.731232 0.349766 ] [ 0.200559 0.596258 0.880989 ] [ 0.164438 0.078952 0.127667 ] [ 0.315739 0.90535 0.61776 ] [ 0.36463 0.40224 0.3465 ] [ 0.648085 0.57034 0.64265 ] [ 0.691792 0.105756 0.366869 ] [ 0.806998 0.908826 0.903933 ] [ 0.839853 0.418923 0.126482 ] [ 0.1436 0.905595 0.878465 ] [ 0.170486 0.400897 0.108997 ] [ 0.322365 0.601964 0.580434 ] [ 0.350573 0.09362 0.376188 ] [ 0.642291 0.912763 0.662225 ] [ 0.696618 0.409777 0.403743 ] [ 0.031862 0.574505 0.666787 ] [ 0.837055 0.023216 0.184922 ] [ 0.964473 0.909503 0.70711 ] [ 0.028343 0.529487 0.28597 ] [ 0.079476 0.756662 0.574122 ] [ 0.131952 0.908628 0.41915 ] [ 0.129097 0.5836 0.387033 ] [ 0.12422 0.262192 0.33531 ] [ 0.366654 0.792115 0.870566 ] [ 0.342433 0.390507 0.895551 ] [ 0.415935 0.07304 0.938488 ] [ 0.355434 0.254723 0.086788 ] [ 0.347 0.327052 0.71254 ] [ 0.447787 0.476619 0.823439 ] [ 0.482882 0.003334 0.171591 ] [ 0.435213 0.79467 0.370112 ] [ 0.507087 0.241088 0.660504 ] [ 0.492044 0.048138 0.814891 ] [ 0.55899 0.534678 0.264223 ] [ 0.502429 0.783163 0.33675 ] [ 0.670814 0.710409 0.894456 ] [ 0.601513 0.961744 0.080966 ] [ 0.68257 0.557799 0.065131 ] [ 0.577532 0.987351 0.486373 ] [ 0.647826 0.237119 0.592575 ] [ 0.767338 0.217689 0.092359 ] [ 0.787966 0.759607 0.68651 ] [ 0.847719 0.687895 0.081755 ] [ 0.973811 0.140068 0.912248 ] [ 0.857505 0.369181 0.611598 ] [ 0.903321 0.112978 0.569574 ] [ 0.964772 0.255404 0.335862 ] [ 0.907088 0.587006 0.854634 ] [ 0.004831 0.01643 0.621901 ] [ 0.888654 0.38298 0.749146 ] [ 0.028512 0.949176 0.321145 ] [ 0.013573 0.201828 0.923389 ] [ 0.985716 0.773927 0.096629 ] [ 0.97986 0.915165 0.865803 ] [ 0.997428 0.717033 0.612542 ] [ 0.042775 0.882996 0.384651 ] [ 0.0173 0.435953 0.14327 ] [ 0.038655 0.596457 0.353172 ] [ 0.179939 0.758294 0.916612 ] [ 0.206282 0.99653 0.990661 ] [ 0.210547 0.939328 0.743607 ] [ 0.204892 0.564396 0.702639 ] [ 0.204011 0.454692 0.967291 ] [ 0.197465 0.245471 0.103105 ] [ 0.277167 0.747848 0.553449 ] [ 0.277604 0.495269 0.473143 ] [ 0.276218 0.462258 0.215419 ] [ 0.276139 0.039712 0.249176 ] [ 0.290844 0.017938 0.499641 ] [ 0.311291 0.246032 0.403479 ] [ 0.421282 0.384625 0.836525 ] [ 0.472173 0.589195 0.633247 ] [ 0.481365 0.906731 0.677424 ] [ 0.448433 0.743901 0.890913 ] [ 0.476619 0.114765 0.877742 ] [ 0.502714 0.94816 0.099379 ] [ 0.460844 0.267963 0.082825 ] [ 0.513101 0.073875 0.362658 ] [ 0.535697 0.442189 0.383499 ] [ 0.553808 0.585799 0.185525 ] [ 0.600706 0.218128 0.673524 ] [ 0.629281 0.710017 0.214669 ] [ 0.702717 0.758441 0.637552 ] [ 0.668986 0.988131 0.527504 ] [ 0.727899 0.979483 0.774269 ] [ 0.703982 0.486292 0.765964 ] [ 0.744423 0.52022 0.510843 ] [ 0.716056 0.260269 0.454057 ] [ 0.762564 0.746841 0.889994 ] [ 0.772238 0.53757 0.033494 ] [ 0.784899 0.442212 0.281418 ] [ 0.777112 0.949127 0.309837 ] [ 0.770994 0.979461 0.04941 ] [ 0.790547 0.284329 0.030105 ] [ 0.498819 0.306033 0.200277 ] [ 0.906874 0.741939 0.141224 ] [ 0.386189 0.61699 0.922315 ] [ 0.774526 0.16205 0.228492 ] [ 0.926837 0.34452 0.672564 ] [ 0.999092 0.570065 0.821086 ] [ 0.999931 0.099278 0.57661 ] [ 0.044967 0.288041 0.382696 ] [ 0.002074 0.034391 0.182414 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" "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" "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" 9.87706008 "source-unit" "angstrom" } "b" { "source-value" 10.42864904 "source-unit" "angstrom" } "c" { "source-value" 10.71937796 "source-unit" "angstrom" } "alpha" { "source-value" 91.24430089 "source-unit" "degree" } "beta" { "source-value" 90.23049621 "source-unit" "degree" } "gamma" { "source-value" 92.30497982 "source-unit" "degree" } }