{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2" } "basis-atom-coordinates" { "source-value" [ [ 0.000641 0.300632 0.833353 ] [ 0.49888 0.197267 0.665374 ] [ 0 0.302758 0.5 ] [ 0.00112 0.697267 0.334626 ] [ 0.499359 0.800632 0.166647 ] [ 0.500641 0.800632 0.833353 ] [ 0.99888 0.697267 0.665374 ] [ 0.5 0.802758 0.5 ] [ 0.50112 0.197267 0.334626 ] [ 0.999359 0.300632 0.166647 ] [ 0 0.69849 0 ] [ 0.5 0.19849 0 ] [ 0.997629 0.907619 0.829367 ] [ 0.999374 0.096645 0.665124 ] [ 0.5 0.40329 0.5 ] [ 0.500626 0.596645 0.334876 ] [ 0.002371 0.907619 0.170633 ] [ 0.497629 0.407619 0.829367 ] [ 0.499374 0.596645 0.665124 ] [ 0 0.90329 0.5 ] [ 0.000626 0.096645 0.334876 ] [ 0.502371 0.407619 0.170633 ] [ 0 0.104125 0 ] [ 0.5 0.604125 0 ] [ 0.287978 0.090584 0.823526 ] [ 0.709039 0.095059 0.836865 ] [ 0.788689 0.405768 0.657384 ] [ 0.708488 0.906125 0.67398 ] [ 0.788945 0.593468 0.491526 ] [ 0.711055 0.093468 0.508474 ] [ 0.291512 0.906125 0.32602 ] [ 0.211311 0.405768 0.342616 ] [ 0.290961 0.095059 0.163135 ] [ 0.212022 0.590584 0.176474 ] [ 0.283999 0.909966 0.992691 ] [ 0.716001 0.909966 0.007309 ] [ 0.787978 0.590584 0.823526 ] [ 0.209039 0.595059 0.836865 ] [ 0.288689 0.905768 0.657384 ] [ 0.208488 0.406125 0.67398 ] [ 0.288945 0.093468 0.491526 ] [ 0.211055 0.593468 0.508474 ] [ 0.791512 0.406125 0.32602 ] [ 0.711311 0.905768 0.342616 ] [ 0.790961 0.595059 0.163135 ] [ 0.712022 0.090584 0.176474 ] [ 0.783999 0.409966 0.992691 ] [ 0.216001 0.409966 0.007309 ] [ 0.653089 0.022821 0.918812 ] [ 0.86622 0.755775 0.84983 ] [ 0.109131 0.075162 0.790268 ] [ 0.884734 0.074833 0.861055 ] [ 0.134149 0.761437 0.812102 ] [ 0.851178 0.506686 0.750167 ] [ 0.641234 0.984986 0.748155 ] [ 0.862226 0.238971 0.679853 ] [ 0.109013 0.924462 0.624842 ] [ 0.888381 0.92312 0.705972 ] [ 0.137905 0.237944 0.650732 ] [ 0.850953 0.491401 0.58349 ] [ 0.647837 0.009275 0.58264 ] [ 0.362334 0.260594 0.514661 ] [ 0.109314 0.075245 0.45904 ] [ 0.890686 0.075245 0.54096 ] [ 0.637666 0.260594 0.485339 ] [ 0.852163 0.509275 0.41736 ] [ 0.149047 0.491401 0.41651 ] [ 0.362095 0.737944 0.349268 ] [ 0.111619 0.92312 0.294028 ] [ 0.890987 0.924462 0.375158 ] [ 0.637774 0.738971 0.320147 ] [ 0.358766 0.984986 0.251845 ] [ 0.148822 0.506686 0.249833 ] [ 0.865851 0.761437 0.187898 ] [ 0.115266 0.074833 0.138945 ] [ 0.890869 0.075162 0.209732 ] [ 0.13378 0.755775 0.15017 ] [ 0.346911 0.022821 0.081188 ] [ 0.148554 0.491779 0.082041 ] [ 0.347772 0.744452 0.023135 ] [ 0.10628 0.913591 0.952619 ] [ 0.89372 0.913591 0.047381 ] [ 0.152228 0.244452 0.976865 ] [ 0.351446 0.991779 0.917959 ] [ 0.153089 0.522821 0.918812 ] [ 0.36622 0.255775 0.84983 ] [ 0.609131 0.575162 0.790268 ] [ 0.384734 0.574833 0.861055 ] [ 0.634149 0.261437 0.812102 ] [ 0.351178 0.006686 0.750167 ] [ 0.141234 0.484986 0.748155 ] [ 0.362226 0.738971 0.679853 ] [ 0.609013 0.424462 0.624842 ] [ 0.388381 0.42312 0.705972 ] [ 0.637905 0.737944 0.650732 ] [ 0.350953 0.991401 0.58349 ] [ 0.147837 0.509275 0.58264 ] [ 0.862334 0.760594 0.514661 ] [ 0.609314 0.575245 0.45904 ] [ 0.390686 0.575245 0.54096 ] [ 0.137666 0.760594 0.485339 ] [ 0.352163 0.009275 0.41736 ] [ 0.649047 0.991401 0.41651 ] [ 0.862095 0.237944 0.349268 ] [ 0.611619 0.42312 0.294028 ] [ 0.390987 0.424462 0.375158 ] [ 0.137774 0.238971 0.320147 ] [ 0.858766 0.484986 0.251845 ] [ 0.648822 0.006686 0.249833 ] [ 0.365851 0.261437 0.187898 ] [ 0.615266 0.574833 0.138945 ] [ 0.390869 0.575162 0.209732 ] [ 0.63378 0.255775 0.15017 ] [ 0.846911 0.522821 0.081188 ] [ 0.648554 0.991779 0.082041 ] [ 0.847772 0.244452 0.023135 ] [ 0.60628 0.413591 0.952619 ] [ 0.39372 0.413591 0.047381 ] [ 0.652228 0.744452 0.976865 ] [ 0.851446 0.491779 0.917959 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Ca" "Ca" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Fe" "Fe" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" 9.60630856 "source-unit" "angstrom" } "b" { "source-value" 8.72007844 "source-unit" "angstrom" } "c" { "source-value" 15.89259604 "source-unit" "angstrom" } "beta" { "source-value" 107.24299368 "source-unit" "degree" } }