{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.209521 0.860045 0.842958 ] [ 0.790479 0.360045 0.657042 ] [ 0.790479 0.139955 0.157042 ] [ 0.209521 0.639955 0.342958 ] [ 0.255251 0.891394 0.640077 ] [ 0.744749 0.391394 0.859923 ] [ 0.744749 0.108606 0.359923 ] [ 0.255251 0.608606 0.140077 ] [ 0.019682 0.969981 0.657812 ] [ 0.980318 0.469981 0.842188 ] [ 0.980318 0.030019 0.342188 ] [ 0.019682 0.530019 0.157812 ] [ 0.801579 0.888908 0.784716 ] [ 0.198421 0.388908 0.715284 ] [ 0.198421 0.111092 0.215284 ] [ 0.801579 0.611092 0.284716 ] [ 0.719143 0.960852 0.715479 ] [ 0.280857 0.460852 0.784521 ] [ 0.280857 0.039148 0.284521 ] [ 0.719143 0.539148 0.215479 ] [ 0.131537 0.724444 0.010074 ] [ 0.868463 0.224444 0.489926 ] [ 0.868463 0.275556 0.989926 ] [ 0.131537 0.775556 0.510074 ] [ 0.36747 0.658504 0.02838 ] [ 0.63253 0.158504 0.47162 ] [ 0.63253 0.341496 0.97162 ] [ 0.36747 0.841496 0.52838 ] [ 0.827548 0.799068 0.993983 ] [ 0.172452 0.299068 0.506017 ] [ 0.172452 0.200932 0.006017 ] [ 0.827548 0.700932 0.493983 ] [ 0.592922 0.950639 0.617188 ] [ 0.407078 0.450639 0.882812 ] [ 0.407078 0.049361 0.382812 ] [ 0.592922 0.549361 0.117188 ] [ 0.829179 0.88244 0.896356 ] [ 0.170821 0.38244 0.603644 ] [ 0.170821 0.11756 0.103644 ] [ 0.829179 0.61756 0.396356 ] [ 0.196503 0.888931 0.71022 ] [ 0.803497 0.388931 0.78978 ] [ 0.803497 0.111069 0.28978 ] [ 0.196503 0.611069 0.21022 ] [ 0.090673 0.711606 0.661502 ] [ 0.909327 0.211606 0.838498 ] [ 0.909327 0.288394 0.338498 ] [ 0.090673 0.788394 0.161502 ] [ 0.551145 0.893604 0.765055 ] [ 0.448855 0.393604 0.734945 ] [ 0.448855 0.106396 0.234945 ] [ 0.551145 0.606396 0.265055 ] [ 0.696417 0.704948 0.736891 ] [ 0.303583 0.204948 0.763109 ] [ 0.303583 0.295052 0.263109 ] [ 0.696417 0.795052 0.236891 ] [ 0.304076 0.775951 0.9612 ] [ 0.695924 0.275951 0.5388 ] [ 0.695924 0.224049 0.0388 ] [ 0.304076 0.724049 0.4612 ] [ 0.230355 0.523485 0.975608 ] [ 0.769645 0.023485 0.524392 ] [ 0.769645 0.476515 0.024392 ] [ 0.230355 0.976515 0.475608 ] [ 0.832124 0.848587 0.0609 ] [ 0.167876 0.348587 0.4391 ] [ 0.167876 0.151413 0.9391 ] [ 0.832124 0.651413 0.5609 ] [ 0.559074 0.707099 0.604133 ] [ 0.440926 0.207099 0.895867 ] [ 0.440926 0.292901 0.395867 ] [ 0.559074 0.792901 0.104133 ] [ 0.605374 0.893656 0.915913 ] [ 0.394626 0.393656 0.584087 ] [ 0.394626 0.106344 0.084087 ] [ 0.605374 0.606344 0.415913 ] [ 0.140587 0.868326 0.666965 ] [ 0.859413 0.368326 0.833035 ] [ 0.859413 0.131674 0.333035 ] [ 0.140587 0.631674 0.166965 ] [ 0.692072 0.862925 0.750749 ] [ 0.307928 0.362925 0.749251 ] [ 0.307928 0.137075 0.249251 ] [ 0.692072 0.637075 0.250749 ] [ 0.262101 0.671376 0.993303 ] [ 0.737899 0.171376 0.506697 ] [ 0.737899 0.328624 0.006697 ] [ 0.262101 0.828624 0.493303 ] [ 0.308668 0.941678 0.780118 ] [ 0.691332 0.441678 0.719882 ] [ 0.691332 0.058322 0.219882 ] [ 0.308668 0.558322 0.280118 ] [ 0.339875 0.964402 0.903473 ] [ 0.660125 0.464402 0.596527 ] [ 0.660125 0.035598 0.096527 ] [ 0.339875 0.535598 0.403473 ] [ 0.214332 0.590228 0.847782 ] [ 0.785668 0.090228 0.652218 ] [ 0.785668 0.409772 0.152218 ] [ 0.214332 0.909772 0.347782 ] [ 0.968793 0.947283 0.842167 ] [ 0.031207 0.447283 0.657833 ] [ 0.031207 0.052717 0.157833 ] [ 0.968793 0.552717 0.342167 ] [ 0.885773 0.749495 0.03293 ] [ 0.114227 0.249495 0.46707 ] [ 0.114227 0.250505 0.96707 ] [ 0.885773 0.750505 0.53293 ] [ 0.491248 0.847482 0.601708 ] [ 0.508752 0.347482 0.898292 ] [ 0.508752 0.152518 0.398292 ] [ 0.491248 0.652518 0.101708 ] [ 0.740391 0.846026 0.927809 ] [ 0.259609 0.346026 0.572191 ] [ 0.259609 0.153974 0.072191 ] [ 0.740391 0.653974 0.427809 ] ] } "species" { "source-value" [ "As" "As" "As" "As" "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" "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" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "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" 6.79066662 "source-unit" "angstrom" } "b" { "source-value" 6.36618225 "source-unit" "angstrom" } "c" { "source-value" 23.13277791 "source-unit" "angstrom" } "beta" { "source-value" 94.06229345 "source-unit" "degree" } }