{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_13" } "basis-atom-coordinates" { "source-value" [ [ 0.327552 0.50604 0.248102 ] [ 0.248102 0.327552 0.50604 ] [ 0.50604 0.248102 0.327552 ] [ 0.99396 0.751898 0.827552 ] [ 0.748102 0.172448 0.49396 ] [ 0.49396 0.748102 0.172448 ] [ 0.251898 0.672448 0.00604 ] [ 0.751898 0.827552 0.99396 ] [ 0.00604 0.251898 0.672448 ] [ 0.827552 0.99396 0.751898 ] [ 0.672448 0.00604 0.251898 ] [ 0.172448 0.49396 0.748102 ] [ 0.423712 0.009791 0.740412 ] [ 0.740412 0.423712 0.009791 ] [ 0.009791 0.740412 0.423712 ] [ 0.490209 0.259588 0.923712 ] [ 0.240412 0.076288 0.990209 ] [ 0.990209 0.240412 0.076288 ] [ 0.759588 0.576288 0.509791 ] [ 0.259588 0.923712 0.490209 ] [ 0.509791 0.759588 0.576288 ] [ 0.923712 0.490209 0.259588 ] [ 0.576288 0.509791 0.759588 ] [ 0.076288 0.990209 0.240412 ] [ 0.375032 0.002399 0.242528 ] [ 0.242528 0.375032 0.002399 ] [ 0.002399 0.242528 0.375032 ] [ 0.497601 0.757472 0.875032 ] [ 0.742528 0.124968 0.997601 ] [ 0.997601 0.742528 0.124968 ] [ 0.257472 0.624968 0.502399 ] [ 0.757472 0.875032 0.497601 ] [ 0.502399 0.257472 0.624968 ] [ 0.875032 0.497601 0.757472 ] [ 0.624968 0.502399 0.257472 ] [ 0.124968 0.997601 0.742528 ] [ 0.518261 0.981739 0.018261 ] [ 0.018261 0.518261 0.981739 ] [ 0.981739 0.018261 0.518261 ] [ 0.481739 0.481739 0.481739 ] [ 0.531023 0.031023 0.468977 ] [ 0.468977 0.531023 0.031023 ] [ 0.031023 0.468977 0.531023 ] [ 0.968977 0.968977 0.968977 ] [ 0.218585 0.781415 0.281415 ] [ 0.281415 0.218585 0.781415 ] [ 0.781415 0.281415 0.218585 ] [ 0.718585 0.718585 0.718585 ] [ 0.231195 0.231195 0.231195 ] [ 0.268805 0.768805 0.731195 ] [ 0.731195 0.268805 0.768805 ] [ 0.768805 0.731195 0.268805 ] [ 0.548452 0.176248 0.115965 ] [ 0.115965 0.548452 0.176248 ] [ 0.176248 0.115965 0.548452 ] [ 0.323752 0.884035 0.048452 ] [ 0.615965 0.951548 0.823752 ] [ 0.823752 0.615965 0.951548 ] [ 0.384035 0.451548 0.676248 ] [ 0.884035 0.048452 0.323752 ] [ 0.676248 0.384035 0.451548 ] [ 0.048452 0.323752 0.884035 ] [ 0.451548 0.676248 0.384035 ] [ 0.951548 0.823752 0.615965 ] [ 0.424103 0.20484 0.13326 ] [ 0.13326 0.424103 0.20484 ] [ 0.20484 0.13326 0.424103 ] [ 0.29516 0.86674 0.924103 ] [ 0.63326 0.075897 0.79516 ] [ 0.79516 0.63326 0.075897 ] [ 0.36674 0.575897 0.70484 ] [ 0.86674 0.924103 0.29516 ] [ 0.70484 0.36674 0.575897 ] [ 0.924103 0.29516 0.86674 ] [ 0.575897 0.70484 0.36674 ] [ 0.075897 0.79516 0.63326 ] [ 0.445798 0.054202 0.945798 ] [ 0.945798 0.445798 0.054202 ] [ 0.054202 0.945798 0.445798 ] [ 0.554202 0.554202 0.554202 ] [ 0.458158 0.958158 0.541842 ] [ 0.541842 0.458158 0.958158 ] [ 0.958158 0.541842 0.458158 ] [ 0.041842 0.041842 0.041842 ] [ 0.291291 0.708709 0.208709 ] [ 0.208709 0.291291 0.708709 ] [ 0.708709 0.208709 0.291291 ] [ 0.791291 0.791291 0.791291 ] [ 0.30407 0.30407 0.30407 ] [ 0.19593 0.69593 0.80407 ] [ 0.80407 0.19593 0.69593 ] [ 0.69593 0.80407 0.19593 ] [ 0.451392 0.928521 0.116492 ] [ 0.116492 0.451392 0.928521 ] [ 0.928521 0.116492 0.451392 ] [ 0.571479 0.883508 0.951392 ] [ 0.616492 0.048608 0.071479 ] [ 0.071479 0.616492 0.048608 ] [ 0.383508 0.548608 0.428521 ] [ 0.883508 0.951392 0.571479 ] [ 0.428521 0.383508 0.548608 ] [ 0.951392 0.571479 0.883508 ] [ 0.548608 0.428521 0.383508 ] [ 0.048608 0.071479 0.616492 ] [ 0.299055 0.13526 0.17471 ] [ 0.17471 0.299055 0.13526 ] [ 0.13526 0.17471 0.299055 ] [ 0.36474 0.82529 0.799055 ] [ 0.67471 0.200945 0.86474 ] [ 0.86474 0.67471 0.200945 ] [ 0.32529 0.700945 0.63526 ] [ 0.82529 0.799055 0.36474 ] [ 0.63526 0.32529 0.700945 ] [ 0.799055 0.36474 0.82529 ] [ 0.700945 0.63526 0.32529 ] [ 0.200945 0.86474 0.67471 ] [ 0.256331 0.905608 0.286844 ] [ 0.286844 0.256331 0.905608 ] [ 0.905608 0.286844 0.256331 ] [ 0.594392 0.713156 0.756331 ] [ 0.786844 0.243669 0.094392 ] [ 0.094392 0.786844 0.243669 ] [ 0.213156 0.743669 0.405608 ] [ 0.713156 0.756331 0.594392 ] [ 0.405608 0.213156 0.743669 ] [ 0.756331 0.594392 0.713156 ] [ 0.743669 0.405608 0.213156 ] [ 0.243669 0.094392 0.786844 ] [ 0.484435 0.050343 0.348992 ] [ 0.348992 0.484435 0.050343 ] [ 0.050343 0.348992 0.484435 ] [ 0.449657 0.651008 0.984435 ] [ 0.848992 0.015565 0.949657 ] [ 0.949657 0.848992 0.015565 ] [ 0.151008 0.515565 0.550343 ] [ 0.651008 0.984435 0.449657 ] [ 0.550343 0.151008 0.515565 ] [ 0.984435 0.449657 0.651008 ] [ 0.515565 0.550343 0.151008 ] [ 0.015565 0.949657 0.848992 ] [ 0.498076 0.240004 0.126763 ] [ 0.126763 0.498076 0.240004 ] [ 0.240004 0.126763 0.498076 ] [ 0.259996 0.873237 0.998076 ] [ 0.626763 0.001924 0.759996 ] [ 0.759996 0.626763 0.001924 ] [ 0.373237 0.501924 0.740004 ] [ 0.873237 0.998076 0.259996 ] [ 0.740004 0.373237 0.501924 ] [ 0.998076 0.259996 0.873237 ] [ 0.501924 0.740004 0.373237 ] [ 0.001924 0.759996 0.626763 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "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" 12.08143664 "source-unit" "angstrom" } }