{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.001588 0.21055 0.005083 ] [ 0.004693 0 0.498427 ] [ 0.001588 0.78945 0.005083 ] [ 0.501588 0.71055 0.005083 ] [ 0.504693 0.5 0.498427 ] [ 0.501588 0.28945 0.005083 ] [ 0.751788 0 0.076782 ] [ 0.204408 0 0.405892 ] [ 0.248695 0 0.924366 ] [ 0.251788 0.5 0.076782 ] [ 0.704408 0.5 0.405892 ] [ 0.748695 0.5 0.924366 ] [ 0.794888 0 0.591928 ] [ 0.294888 0.5 0.591928 ] [ 0.76303 0 0.831926 ] [ 0.371132 0.20875 0.195445 ] [ 0.401703 0.799364 0.632628 ] [ 0.128653 0.710115 0.803655 ] [ 0.901703 0.700636 0.632628 ] [ 0.829932 0.5 0.728398 ] [ 0.167633 0.5 0.267495 ] [ 0.09724 0.293948 0.365771 ] [ 0.871132 0.29125 0.195445 ] [ 0.59724 0.206052 0.365771 ] [ 0.628653 0.789885 0.803655 ] [ 0.236986 0 0.171248 ] [ 0.26303 0.5 0.831926 ] [ 0.871132 0.70875 0.195445 ] [ 0.901703 0.299364 0.632628 ] [ 0.628653 0.210115 0.803655 ] [ 0.401703 0.200636 0.632628 ] [ 0.329932 0 0.728398 ] [ 0.667633 0 0.267495 ] [ 0.59724 0.793948 0.365771 ] [ 0.371132 0.79125 0.195445 ] [ 0.09724 0.706052 0.365771 ] [ 0.128653 0.289885 0.803655 ] [ 0.736986 0.5 0.171248 ] [ 0.821068 0 0.980306 ] [ 0.096567 0.851574 0.338621 ] [ 0.690769 0.127983 0.762689 ] [ 0.650725 0.846832 0.929915 ] [ 0.512566 0.838102 0.675758 ] [ 0.313437 0.123619 0.240152 ] [ 0.321021 0.852739 0.496676 ] [ 0.150725 0.653168 0.929915 ] [ 0.354807 0.352189 0.208765 ] [ 0.144149 0.853705 0.791131 ] [ 0.012566 0.661898 0.675758 ] [ 0.399 0.873607 0.744768 ] [ 0.17356 0 0.219744 ] [ 0.321021 0.147261 0.496676 ] [ 0.899 0.626393 0.744768 ] [ 0.907352 0.84755 0.664307 ] [ 0.728467 0.5 0.591318 ] [ 0.336038 0 0.851587 ] [ 0.660435 0 0.143969 ] [ 0.272736 0.5 0.402851 ] [ 0.096567 0.148426 0.338621 ] [ 0.101024 0.377367 0.257447 ] [ 0.676713 0.848519 0.504255 ] [ 0.829647 0 0.786194 ] [ 0.601024 0.122633 0.257447 ] [ 0.987731 0.33513 0.324959 ] [ 0.854807 0.147811 0.208765 ] [ 0.644149 0.646295 0.791131 ] [ 0.849235 0.346411 0.07092 ] [ 0.676713 0.151481 0.504255 ] [ 0.690769 0.872017 0.762689 ] [ 0.487731 0.16487 0.324959 ] [ 0.349235 0.153589 0.07092 ] [ 0.313437 0.876381 0.240152 ] [ 0.907352 0.15245 0.664307 ] [ 0.180316 0 0.02219 ] [ 0.321068 0.5 0.980306 ] [ 0.596567 0.351574 0.338621 ] [ 0.190769 0.627983 0.762689 ] [ 0.150725 0.346832 0.929915 ] [ 0.012566 0.338102 0.675758 ] [ 0.813437 0.623619 0.240152 ] [ 0.821021 0.352739 0.496676 ] [ 0.650725 0.153168 0.929915 ] [ 0.854807 0.852189 0.208765 ] [ 0.644149 0.353705 0.791131 ] [ 0.512566 0.161898 0.675758 ] [ 0.899 0.373607 0.744768 ] [ 0.67356 0.5 0.219744 ] [ 0.821021 0.647261 0.496676 ] [ 0.399 0.126393 0.744768 ] [ 0.407352 0.34755 0.664307 ] [ 0.228467 0 0.591318 ] [ 0.836038 0.5 0.851587 ] [ 0.160435 0.5 0.143969 ] [ 0.772736 0 0.402851 ] [ 0.596567 0.648426 0.338621 ] [ 0.601024 0.877367 0.257447 ] [ 0.176713 0.348519 0.504255 ] [ 0.329647 0.5 0.786194 ] [ 0.101024 0.622633 0.257447 ] [ 0.487731 0.83513 0.324959 ] [ 0.354807 0.647811 0.208765 ] [ 0.144149 0.146295 0.791131 ] [ 0.349235 0.846411 0.07092 ] [ 0.176713 0.651481 0.504255 ] [ 0.190769 0.372017 0.762689 ] [ 0.987731 0.66487 0.324959 ] [ 0.849235 0.653589 0.07092 ] [ 0.813437 0.376381 0.240152 ] [ 0.407352 0.65245 0.664307 ] [ 0.680316 0.5 0.02219 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "In" "In" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 16.4908581 "source-unit" "angstrom" } "b" { "source-value" 10.08259702 "source-unit" "angstrom" } "c" { "source-value" 12.64823583 "source-unit" "angstrom" } "beta" { "source-value" 127.86230267 "source-unit" "degree" } }