{ "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" [ [ 0.839655 0.644978 0.134879 ] [ 0.839655 0.855022 0.634879 ] [ 0.160345 0.144978 0.365121 ] [ 0.160345 0.355022 0.865121 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0.59376 0.87391 0.252965 ] [ 0.40624 0.37391 0.247035 ] [ 0.488195 0.310465 0.639967 ] [ 0.825579 0.586542 0.714765 ] [ 0.156785 0.944008 0.097172 ] [ 0.565217 0.401135 0.771644 ] [ 0.843215 0.444008 0.402828 ] [ 0.434783 0.901135 0.728356 ] [ 0.434783 0.598865 0.228356 ] [ 0.488195 0.189535 0.139967 ] [ 0.511805 0.689535 0.360033 ] [ 0.156785 0.555992 0.597172 ] [ 0.511805 0.810465 0.860033 ] [ 0.835108 0.35329 0.531877 ] [ 0.825579 0.913458 0.214765 ] [ 0.174421 0.086542 0.785235 ] [ 0.164892 0.85329 0.968123 ] [ 0.59376 0.62609 0.752965 ] [ 0.164892 0.64671 0.468123 ] [ 0.843215 0.055992 0.902828 ] [ 0.174421 0.413458 0.285235 ] [ 0.835108 0.14671 0.031877 ] [ 0.40624 0.12609 0.747035 ] [ 0.565217 0.098865 0.271644 ] [ 0.77148 0.132062 0.586234 ] [ 0.22852 0.867938 0.413766 ] [ 0.77148 0.367938 0.086234 ] [ 0.22852 0.632062 0.913766 ] [ 0.070493 0.729144 0.904369 ] [ 0.550978 0.614326 0.327532 ] [ 0.250573 0.927053 0.563455 ] [ 0.540549 0.328933 0.101152 ] [ 0.459451 0.828933 0.398848 ] [ 0.193093 0.566618 0.495408 ] [ 0.449022 0.385674 0.672468 ] [ 0.329204 0.11611 0.832962 ] [ 0.127182 0.552591 0.785352 ] [ 0.540549 0.171067 0.601152 ] [ 0.806907 0.433382 0.504592 ] [ 0.070493 0.770856 0.404369 ] [ 0.127182 0.947409 0.285352 ] [ 0.449022 0.114326 0.172468 ] [ 0.872818 0.447409 0.214648 ] [ 0.749427 0.427053 0.936545 ] [ 0.670796 0.88389 0.167038 ] [ 0.329204 0.38389 0.332962 ] [ 0.193093 0.933382 0.995408 ] [ 0.670796 0.61611 0.667038 ] [ 0.929507 0.270856 0.095631 ] [ 0.872818 0.052591 0.714648 ] [ 0.806907 0.066618 0.004592 ] [ 0.250573 0.572947 0.063455 ] [ 0.459451 0.671067 0.898848 ] [ 0.929507 0.229144 0.595631 ] [ 0.749427 0.072947 0.436545 ] [ 0.550978 0.885674 0.827532 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Ni" "Ni" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "S" "S" "S" "S" "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" 6.01157923349 "source-unit" "angstrom" } "b" { "source-value" 11.99864649 "source-unit" "angstrom" } "c" { "source-value" 8.88197295828 "source-unit" "angstrom" } "beta" { "source-value" 103.981555093 "source-unit" "degree" } }