{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_12_12_1" } "basis-atom-coordinates" { "source-value" [ [ 0.037446 0.509644 0.925727 ] [ 0.753146 0.090934 0.096606 ] [ 0.62629 0.806614 0.105456 ] [ 0.54525 0.933022 0.684448 ] [ 0.275458 0.568329 0.802967 ] [ 0.87371 0.193386 0.605456 ] [ 0.976002 0.094207 0.731005 ] [ 0.45475 0.433022 0.815552 ] [ 0.962554 0.009644 0.574273 ] [ 0.12629 0.693386 0.894544 ] [ 0.775458 0.931671 0.197033 ] [ 0.224542 0.431671 0.302967 ] [ 0.246854 0.590934 0.403394 ] [ 0.253146 0.409066 0.903394 ] [ 0.724542 0.068329 0.697033 ] [ 0.023998 0.594207 0.768995 ] [ 0.537446 0.990356 0.074273 ] [ 0.04525 0.566978 0.315552 ] [ 0.37371 0.306614 0.394544 ] [ 0.95475 0.066978 0.184448 ] [ 0.523998 0.905793 0.231005 ] [ 0.746854 0.909066 0.596606 ] [ 0.462554 0.490356 0.425727 ] [ 0.476002 0.405793 0.268995 ] [ 0.12836 0.626604 0.232671 ] [ 0.437221 0.98828 0.752678 ] [ 0.345563 0.378738 0.987267 ] [ 0.631318 0.372337 0.291641 ] [ 0.8954 0.845633 0.189967 ] [ 0.117116 0.973192 0.596615 ] [ 0.382884 0.026808 0.096615 ] [ 0.066073 0.3928 0.97649 ] [ 0.654437 0.878738 0.512733 ] [ 0.031654 0.029115 0.817977 ] [ 0.447667 0.298979 0.213671 ] [ 0.947667 0.201021 0.786329 ] [ 0.986432 0.762141 0.892304 ] [ 0.552333 0.798979 0.286329 ] [ 0.513257 0.502506 0.901944 ] [ 0.566073 0.1072 0.02351 ] [ 0.518218 0.429144 0.512509 ] [ 0.131318 0.127663 0.708359 ] [ 0.741881 0.214305 0.120023 ] [ 0.986743 0.497494 0.401944 ] [ 0.055217 0.167984 0.163614 ] [ 0.206907 0.433721 0.19764 ] [ 0.882884 0.473192 0.903385 ] [ 0.173078 0.750924 0.987007 ] [ 0.826922 0.250924 0.512993 ] [ 0.018218 0.070856 0.487491 ] [ 0.968346 0.529115 0.682023 ] [ 0.062779 0.01172 0.252678 ] [ 0.481782 0.929144 0.987491 ] [ 0.617116 0.526808 0.403385 ] [ 0.433927 0.6072 0.47649 ] [ 0.937221 0.51172 0.247322 ] [ 0.013257 0.997494 0.098056 ] [ 0.444783 0.832016 0.663614 ] [ 0.37164 0.373396 0.732671 ] [ 0.468346 0.970885 0.317977 ] [ 0.701728 0.716617 0.162264 ] [ 0.241881 0.285695 0.879977 ] [ 0.944783 0.667984 0.336386 ] [ 0.258119 0.714305 0.379977 ] [ 0.486743 0.002506 0.598056 ] [ 0.298272 0.216617 0.337736 ] [ 0.87164 0.126604 0.267329 ] [ 0.013568 0.262141 0.607696 ] [ 0.154437 0.621262 0.487267 ] [ 0.793093 0.933721 0.30236 ] [ 0.673078 0.749076 0.012993 ] [ 0.6046 0.154367 0.689967 ] [ 0.486432 0.737859 0.107696 ] [ 0.052333 0.701021 0.713671 ] [ 0.326922 0.249076 0.487007 ] [ 0.62836 0.873396 0.767329 ] [ 0.513568 0.237859 0.392304 ] [ 0.868682 0.627663 0.791641 ] [ 0.798272 0.283383 0.662264 ] [ 0.293093 0.566279 0.69764 ] [ 0.933927 0.8928 0.52351 ] [ 0.3954 0.654367 0.810033 ] [ 0.845563 0.121262 0.012733 ] [ 0.981782 0.570856 0.012509 ] [ 0.368682 0.872337 0.208359 ] [ 0.706907 0.066279 0.80236 ] [ 0.201728 0.783383 0.837736 ] [ 0.562779 0.48828 0.747322 ] [ 0.758119 0.785695 0.620023 ] [ 0.1046 0.345633 0.310033 ] [ 0.555217 0.332016 0.836386 ] [ 0.531654 0.470885 0.182023 ] [ 0.243768 0.56764 0.943747 ] [ 0.117879 0.451206 0.800602 ] [ 0.256232 0.43236 0.443747 ] [ 0.882121 0.951206 0.699398 ] [ 0.743768 0.93236 0.056253 ] [ 0.382121 0.548794 0.300602 ] [ 0.756232 0.06764 0.556253 ] [ 0.617879 0.048794 0.199398 ] [ 0.12522 0.974924 0.293927 ] [ 0.066814 0.990322 0.870365 ] [ 0.62522 0.525076 0.706073 ] [ 0.594757 0.85927 0.461659 ] [ 0.773142 0.647674 0.806626 ] [ 0.204015 0.790501 0.039921 ] [ 0.882248 0.727958 0.348642 ] [ 0.795985 0.290501 0.460079 ] [ 0.943956 0.607618 0.065327 ] [ 0.550908 0.543511 0.951885 ] [ 0.433186 0.009678 0.370365 ] [ 0.733 0.291489 0.133128 ] [ 0.273142 0.852326 0.193374 ] [ 0.027939 0.293477 0.314832 ] [ 0.069345 0.766282 0.678731 ] [ 0.726858 0.352326 0.306626 ] [ 0.675029 0.840173 0.817991 ] [ 0.449092 0.043511 0.548115 ] [ 0.961318 0.830855 0.486533 ] [ 0.972061 0.793477 0.185168 ] [ 0.430655 0.233718 0.178731 ] [ 0.094757 0.64073 0.538341 ] [ 0.905037 0.809485 0.892765 ] [ 0.594963 0.190515 0.392765 ] [ 0.556044 0.392382 0.565327 ] [ 0.288046 0.052041 0.108006 ] [ 0.472061 0.706523 0.814832 ] [ 0.461318 0.669145 0.513467 ] [ 0.905243 0.14073 0.961659 ] [ 0.566814 0.509678 0.129635 ] [ 0.711954 0.552041 0.391994 ] [ 0.324971 0.340173 0.682009 ] [ 0.056044 0.107618 0.434673 ] [ 0.211954 0.947959 0.608006 ] [ 0.788046 0.447959 0.891994 ] [ 0.692674 0.062412 0.86771 ] [ 0.807326 0.937588 0.36771 ] [ 0.233 0.208511 0.866872 ] [ 0.192674 0.437588 0.13229 ] [ 0.094963 0.309485 0.607235 ] [ 0.038682 0.330855 0.013467 ] [ 0.538682 0.169145 0.986533 ] [ 0.307326 0.562412 0.63229 ] [ 0.617752 0.272042 0.848642 ] [ 0.37478 0.025076 0.793927 ] [ 0.527939 0.206523 0.685168 ] [ 0.295985 0.209499 0.539921 ] [ 0.405037 0.690515 0.107235 ] [ 0.569345 0.733718 0.321269 ] [ 0.117752 0.227958 0.151358 ] [ 0.226858 0.147674 0.693374 ] [ 0.824971 0.159827 0.317991 ] [ 0.443956 0.892382 0.934673 ] [ 0.267 0.791489 0.366872 ] [ 0.243153 0.842011 0.803165 ] [ 0.933186 0.490322 0.629635 ] [ 0.050908 0.956489 0.048115 ] [ 0.382248 0.772042 0.651358 ] [ 0.949092 0.456489 0.451885 ] [ 0.743153 0.657989 0.196835 ] [ 0.767 0.708511 0.633128 ] [ 0.175029 0.659827 0.182009 ] [ 0.405243 0.35927 0.038341 ] [ 0.87478 0.474924 0.206073 ] [ 0.256847 0.157989 0.303165 ] [ 0.704015 0.709499 0.960079 ] [ 0.930655 0.266282 0.821269 ] [ 0.756847 0.342011 0.696835 ] ] } "species" { "source-value" [ "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "Os" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "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" "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" 11.42126093 "source-unit" "angstrom" } "b" { "source-value" 14.79696188 "source-unit" "angstrom" } "c" { "source-value" 17.70686504 "source-unit" "angstrom" } }