{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.933901 0.5 0.310464 ] [ 0.11281 0.22364 0.486052 ] [ 0.795173 0 0.667447 ] [ 0.844391 0.5 0.787849 ] [ 0.88719 0.22364 0.513948 ] [ 0 0.716707 0 ] [ 0.88719 0.77636 0.513948 ] [ 0.204827 0 0.332553 ] [ 0.11281 0.77636 0.486052 ] [ 0.155609 0.5 0.212151 ] [ 0.066099 0.5 0.689536 ] [ 0 0.283293 0 ] [ 0.433901 0 0.310464 ] [ 0.61281 0.72364 0.486052 ] [ 0.295173 0.5 0.667447 ] [ 0.344391 0 0.787849 ] [ 0.38719 0.72364 0.513948 ] [ 0.5 0.216707 0 ] [ 0.38719 0.27636 0.513948 ] [ 0.704827 0.5 0.332553 ] [ 0.61281 0.27636 0.486052 ] [ 0.655609 0 0.212151 ] [ 0.566099 0 0.689536 ] [ 0.5 0.783293 0 ] [ 0.160285 0.5 0.604262 ] [ 0.890576 0.777712 0.760257 ] [ 0.208095 0 0.585225 ] [ 0.930785 0.5 0.057848 ] [ 0.839715 0.5 0.395738 ] [ 0 0.280398 0.5 ] [ 0.069215 0.5 0.942152 ] [ 0.109424 0.777712 0.239743 ] [ 0.109424 0.222288 0.239743 ] [ 0.791905 0 0.414775 ] [ 0 0.719602 0.5 ] [ 0.890576 0.222288 0.760257 ] [ 0.660285 0 0.604262 ] [ 0.390576 0.277712 0.760257 ] [ 0.708095 0.5 0.585225 ] [ 0.430785 0 0.057848 ] [ 0.339715 0 0.395738 ] [ 0.5 0.780398 0.5 ] [ 0.569215 0 0.942152 ] [ 0.609424 0.277712 0.239743 ] [ 0.609424 0.722288 0.239743 ] [ 0.291905 0.5 0.414775 ] [ 0.5 0.219602 0.5 ] [ 0.390576 0.722288 0.760257 ] [ 0.171734 0.120316 0.577195 ] [ 0.862025 0.381362 0.476934 ] [ 0.87371 0.635626 0.754732 ] [ 0.966845 0.620404 0.063618 ] [ 0.864393 0.5 0.308025 ] [ 0.163691 0.861412 0.262457 ] [ 0.023805 0.635367 0.613232 ] [ 0.229502 0.5 0.67811 ] [ 0.908571 0.804664 0.664357 ] [ 0.828266 0.120316 0.422805 ] [ 0.966845 0.379596 0.063618 ] [ 0.770498 0.5 0.32189 ] [ 0.836309 0.861412 0.737543 ] [ 0.023805 0.364633 0.613232 ] [ 0.944405 0.810276 0.884552 ] [ 0.131149 0.5 0.057998 ] [ 0.91965 0.5 0.164027 ] [ 0.163691 0.138588 0.262457 ] [ 0.775358 0 0.515198 ] [ 0.171734 0.879684 0.577195 ] [ 0.055595 0.189724 0.115448 ] [ 0.87371 0.364374 0.754732 ] [ 0.137975 0.618638 0.523066 ] [ 0.868851 0.5 0.942002 ] [ 0.091429 0.195336 0.335643 ] [ 0.828266 0.879684 0.422805 ] [ 0.765907 0.5 0.707423 ] [ 0.862025 0.618638 0.476934 ] [ 0.234093 0.5 0.292577 ] [ 0.12629 0.635626 0.245268 ] [ 0.976195 0.364633 0.386768 ] [ 0.135607 0.5 0.691975 ] [ 0.033155 0.620404 0.936382 ] [ 0.908571 0.195336 0.664357 ] [ 0.944405 0.189724 0.884552 ] [ 0.050902 0.804793 0.507487 ] [ 0.055595 0.810276 0.115448 ] [ 0.949098 0.195207 0.492513 ] [ 0.836309 0.138588 0.737543 ] [ 0.137975 0.381362 0.523066 ] [ 0.091429 0.804664 0.335643 ] [ 0.976195 0.635367 0.386768 ] [ 0.12629 0.364374 0.245268 ] [ 0.949098 0.804793 0.492513 ] [ 0.050902 0.195207 0.507487 ] [ 0.224642 0 0.484802 ] [ 0.033155 0.379596 0.936382 ] [ 0.08035 0.5 0.835973 ] [ 0.671734 0.620316 0.577195 ] [ 0.362025 0.881362 0.476934 ] [ 0.37371 0.135626 0.754732 ] [ 0.466845 0.120404 0.063618 ] [ 0.364393 0 0.308025 ] [ 0.663691 0.361412 0.262457 ] [ 0.523805 0.135367 0.613232 ] [ 0.729502 0 0.67811 ] [ 0.408571 0.304664 0.664357 ] [ 0.328266 0.620316 0.422805 ] [ 0.466845 0.879596 0.063618 ] [ 0.270498 0 0.32189 ] [ 0.336309 0.361412 0.737543 ] [ 0.523805 0.864633 0.613232 ] [ 0.444405 0.310276 0.884552 ] [ 0.631149 0 0.057998 ] [ 0.41965 0 0.164027 ] [ 0.663691 0.638588 0.262457 ] [ 0.275358 0.5 0.515198 ] [ 0.671734 0.379684 0.577195 ] [ 0.555595 0.689724 0.115448 ] [ 0.37371 0.864374 0.754732 ] [ 0.637975 0.118638 0.523066 ] [ 0.368851 0 0.942002 ] [ 0.591429 0.695336 0.335643 ] [ 0.328266 0.379684 0.422805 ] [ 0.265907 0 0.707423 ] [ 0.362025 0.118638 0.476934 ] [ 0.734093 0 0.292577 ] [ 0.62629 0.135626 0.245268 ] [ 0.476195 0.864633 0.386768 ] [ 0.635607 0 0.691975 ] [ 0.533155 0.120404 0.936382 ] [ 0.408571 0.695336 0.664357 ] [ 0.444405 0.689724 0.884552 ] [ 0.550902 0.304793 0.507487 ] [ 0.555595 0.310276 0.115448 ] [ 0.449098 0.695207 0.492513 ] [ 0.336309 0.638588 0.737543 ] [ 0.637975 0.881362 0.523066 ] [ 0.591429 0.304664 0.335643 ] [ 0.476195 0.135367 0.386768 ] [ 0.62629 0.864374 0.245268 ] [ 0.449098 0.304793 0.492513 ] [ 0.550902 0.695207 0.507487 ] [ 0.724642 0.5 0.484802 ] [ 0.533155 0.879596 0.936382 ] [ 0.58035 0 0.835973 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "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" 25.5167919816 "source-unit" "angstrom" } "b" { "source-value" 10.4598433853 "source-unit" "angstrom" } "c" { "source-value" 12.8521398533 "source-unit" "angstrom" } "beta" { "source-value" 119.753951102 "source-unit" "degree" } }