{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_1" } "basis-atom-coordinates" { "source-value" [ [ 0.287984 0.186599 0.727718 ] [ 0.330563 0.235271 0.078521 ] [ 0.365202 0.239391 0.40459 ] [ 0.649317 0.335705 0.244614 ] [ 0.686388 0.350683 0.911281 ] [ 0.664295 0.313612 0.577948 ] [ 0.898615 0.712016 0.394384 ] [ 0.874189 0.634798 0.071256 ] [ 0.904708 0.669437 0.745188 ] [ 0.760609 0.125811 0.737923 ] [ 0.764729 0.095292 0.411855 ] [ 0.186599 0.898615 0.561051 ] [ 0.813401 0.101385 0.061051 ] [ 0.235271 0.904708 0.911855 ] [ 0.239391 0.874189 0.237923 ] [ 0.095292 0.330563 0.245188 ] [ 0.125811 0.365202 0.571256 ] [ 0.101385 0.287984 0.894384 ] [ 0.335705 0.686388 0.077948 ] [ 0.313612 0.649317 0.411281 ] [ 0.350683 0.664295 0.744614 ] [ 0.634798 0.760609 0.90459 ] [ 0.669437 0.764729 0.578521 ] [ 0.712016 0.813401 0.227718 ] [ 0.977559 0.983168 0.292534 ] [ 0.462948 0.440986 0.957272 ] [ 0.577144 0.533108 0.804204 ] [ 0.560281 0.498246 0.148885 ] [ 0.466892 0.044035 0.137537 ] [ 0.501754 0.062035 0.482218 ] [ 0.005609 0.022441 0.959201 ] [ 0.983168 0.005609 0.125868 ] [ 0.559014 0.021963 0.290605 ] [ 0.978037 0.537052 0.623939 ] [ 0.937965 0.439719 0.815552 ] [ 0.955965 0.422856 0.47087 ] [ 0.044035 0.577144 0.97087 ] [ 0.062035 0.560281 0.315552 ] [ 0.021963 0.462948 0.123939 ] [ 0.440986 0.978037 0.790605 ] [ 0.016832 0.994391 0.625868 ] [ 0.994391 0.977559 0.459201 ] [ 0.498246 0.937965 0.982218 ] [ 0.533108 0.955965 0.637537 ] [ 0.439719 0.501754 0.648885 ] [ 0.422856 0.466892 0.304204 ] [ 0.537052 0.559014 0.457272 ] [ 0.022441 0.016832 0.792534 ] [ 0.29796 0.205377 0.207684 ] [ 0.323643 0.241225 0.532941 ] [ 0.343305 0.206694 0.863489 ] [ 0.638048 0.343762 0.708372 ] [ 0.656238 0.294286 0.041705 ] [ 0.705714 0.361952 0.375038 ] [ 0.863389 0.656695 0.530156 ] [ 0.907417 0.70204 0.874351 ] [ 0.917582 0.676357 0.199608 ] [ 0.793306 0.136611 0.196822 ] [ 0.758775 0.082418 0.866275 ] [ 0.794623 0.092583 0.541018 ] [ 0.205377 0.907417 0.041018 ] [ 0.241225 0.917582 0.366275 ] [ 0.206694 0.863389 0.696822 ] [ 0.082418 0.323643 0.699608 ] [ 0.092583 0.29796 0.374351 ] [ 0.136611 0.343305 0.030156 ] [ 0.294286 0.638048 0.875038 ] [ 0.343762 0.705714 0.541705 ] [ 0.361952 0.656238 0.208372 ] [ 0.656695 0.793306 0.363489 ] [ 0.676357 0.758775 0.032941 ] [ 0.70204 0.794623 0.707684 ] [ 0.251503 0.207275 0.917691 ] [ 0.164154 0.078381 0.530795 ] [ 0.321304 0.308262 0.154219 ] [ 0.156251 0.021317 0.068417 ] [ 0.251451 0.212396 0.810193 ] [ 0.345158 0.32861 0.475877 ] [ 0.298431 0.05437 0.189805 ] [ 0.484726 0.353635 0.703287 ] [ 0.435236 0.308162 0.249314 ] [ 0.338028 0.027236 0.416675 ] [ 0.372618 0.066472 0.861204 ] [ 0.508466 0.360534 0.86733 ] [ 0.46192 0.209184 0.541318 ] [ 0.57885 0.407902 0.388119 ] [ 0.693855 0.627382 0.52787 ] [ 0.546745 0.279316 0.093706 ] [ 0.689207 0.661972 0.083342 ] [ 0.75594 0.701569 0.856472 ] [ 0.865066 0.843749 0.735084 ] [ 0.914227 0.835846 0.197461 ] [ 0.596631 0.332227 0.986279 ] [ 0.732571 0.453255 0.760373 ] [ 0.735596 0.403369 0.652946 ] [ 0.747264 0.53808 0.207985 ] [ 0.667773 0.264404 0.319613 ] [ 0.592098 0.170948 0.721452 ] [ 0.639466 0.147931 0.200663 ] [ 0.872926 0.564764 0.915981 ] [ 0.868909 0.515274 0.369954 ] [ 0.852069 0.491534 0.533997 ] [ 0.960945 0.748549 0.476859 ] [ 0.829052 0.42115 0.054785 ] [ 0.720684 0.267429 0.42704 ] [ 0.646365 0.131091 0.036621 ] [ 0.691838 0.127074 0.582647 ] [ 0.021317 0.865066 0.90175 ] [ 0.955772 0.748497 0.584357 ] [ 0.986958 0.678696 0.820885 ] [ 0.078381 0.914227 0.364128 ] [ 0.983452 0.654842 0.142544 ] [ 0.790816 0.252736 0.874652 ] [ 0.05437 0.75594 0.023139 ] [ 0.67139 0.016548 0.80921 ] [ 0.027236 0.689207 0.250009 ] [ 0.066472 0.693855 0.694537 ] [ 0.691738 0.013042 0.487552 ] [ 0.787604 0.039055 0.143526 ] [ 0.207275 0.955772 0.751024 ] [ 0.792725 0.044228 0.251024 ] [ 0.212396 0.960945 0.643526 ] [ 0.308262 0.986958 0.987552 ] [ 0.933528 0.306145 0.194537 ] [ 0.972764 0.310793 0.750009 ] [ 0.32861 0.983452 0.30921 ] [ 0.94563 0.24406 0.523139 ] [ 0.209184 0.747264 0.374652 ] [ 0.016548 0.345158 0.642544 ] [ 0.921619 0.085773 0.864128 ] [ 0.013042 0.321304 0.320885 ] [ 0.044228 0.251503 0.084357 ] [ 0.978683 0.134934 0.40175 ] [ 0.308162 0.872926 0.082647 ] [ 0.353635 0.868909 0.536621 ] [ 0.279316 0.732571 0.92704 ] [ 0.170948 0.57885 0.554785 ] [ 0.039055 0.251451 0.976859 ] [ 0.147931 0.508466 0.033997 ] [ 0.131091 0.484726 0.869954 ] [ 0.127074 0.435236 0.415981 ] [ 0.360534 0.852069 0.700663 ] [ 0.407902 0.829052 0.221452 ] [ 0.332227 0.735596 0.819613 ] [ 0.252736 0.46192 0.707985 ] [ 0.264404 0.596631 0.152946 ] [ 0.267429 0.546745 0.260373 ] [ 0.403369 0.667773 0.486279 ] [ 0.085773 0.164154 0.697461 ] [ 0.134934 0.156251 0.235084 ] [ 0.24406 0.298431 0.356472 ] [ 0.310793 0.338028 0.583342 ] [ 0.453255 0.720684 0.593706 ] [ 0.306145 0.372618 0.02787 ] [ 0.42115 0.592098 0.888119 ] [ 0.53808 0.790816 0.041318 ] [ 0.491534 0.639466 0.36733 ] [ 0.627382 0.933528 0.361204 ] [ 0.661972 0.972764 0.916675 ] [ 0.564764 0.691838 0.749314 ] [ 0.515274 0.646365 0.203287 ] [ 0.701569 0.94563 0.689805 ] [ 0.654842 0.67139 0.975877 ] [ 0.748549 0.787604 0.310193 ] [ 0.843749 0.978683 0.568417 ] [ 0.678696 0.691738 0.654219 ] [ 0.835846 0.921619 0.030795 ] [ 0.748497 0.792725 0.417691 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" 9.82746876 "source-unit" "angstrom" } "c" { "source-value" 23.34180614 "source-unit" "angstrom" } }