{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C222_1" } "basis-atom-coordinates" { "source-value" [ [ 0 0.100285 0.25 ] [ 0.399019 0 0 ] [ 0.600981 0 0.5 ] [ 0 0.899715 0.75 ] [ 0.5 0.600285 0.25 ] [ 0.899019 0.5 0 ] [ 0.100981 0.5 0.5 ] [ 0.5 0.399715 0.75 ] [ 0.907785 0.245751 0.544421 ] [ 0.092215 0.245751 0.955579 ] [ 0.907785 0.754249 0.455579 ] [ 0.092215 0.754249 0.044421 ] [ 0.407785 0.745751 0.544421 ] [ 0.592215 0.745751 0.955579 ] [ 0.407785 0.254249 0.455579 ] [ 0.592215 0.254249 0.044421 ] [ 0.07116 0 0.5 ] [ 0.255764 0.888375 0.297114 ] [ 0.255764 0.111625 0.702886 ] [ 0 0.453058 0.75 ] [ 0 0.546942 0.25 ] [ 0.744236 0.888375 0.202886 ] [ 0.744236 0.111625 0.797114 ] [ 0.92884 0 0 ] [ 0.57116 0.5 0.5 ] [ 0.755764 0.388375 0.297114 ] [ 0.755764 0.611625 0.702886 ] [ 0.5 0.953058 0.75 ] [ 0.5 0.046942 0.25 ] [ 0.244236 0.388375 0.202886 ] [ 0.244236 0.611625 0.797114 ] [ 0.42884 0.5 0 ] [ 0.812981 0.183155 0.679518 ] [ 0.989698 0.116494 0.456119 ] [ 0.802698 0.301973 0.414027 ] [ 0.153324 0.984281 0.360289 ] [ 0.153324 0.015719 0.639711 ] [ 0.010302 0.116494 0.043881 ] [ 0.374248 0.962341 0.228025 ] [ 0.000442 0.380361 0.608538 ] [ 0.999558 0.380361 0.891462 ] [ 0.187019 0.183155 0.820482 ] [ 0.374248 0.037659 0.771975 ] [ 0.802698 0.698027 0.585973 ] [ 0.197302 0.301973 0.085973 ] [ 0.625752 0.962341 0.271975 ] [ 0.812981 0.816845 0.320482 ] [ 0.000442 0.619639 0.391462 ] [ 0.999558 0.619639 0.108538 ] [ 0.625752 0.037659 0.728025 ] [ 0.989698 0.883506 0.543881 ] [ 0.846676 0.984281 0.139711 ] [ 0.846676 0.015719 0.860289 ] [ 0.197302 0.698027 0.914027 ] [ 0.010302 0.883506 0.956119 ] [ 0.187019 0.816845 0.179518 ] [ 0.312981 0.683155 0.679518 ] [ 0.489698 0.616494 0.456119 ] [ 0.302698 0.801973 0.414027 ] [ 0.653324 0.484281 0.360289 ] [ 0.653324 0.515719 0.639711 ] [ 0.510302 0.616494 0.043881 ] [ 0.874248 0.462341 0.228025 ] [ 0.500442 0.880361 0.608538 ] [ 0.499558 0.880361 0.891462 ] [ 0.687019 0.683155 0.820482 ] [ 0.874248 0.537659 0.771975 ] [ 0.302698 0.198027 0.585973 ] [ 0.697302 0.801973 0.085973 ] [ 0.125752 0.462341 0.271975 ] [ 0.312981 0.316845 0.320482 ] [ 0.500442 0.119639 0.391462 ] [ 0.499558 0.119639 0.108538 ] [ 0.125752 0.537659 0.728025 ] [ 0.489698 0.383506 0.543881 ] [ 0.346676 0.484281 0.139711 ] [ 0.346676 0.515719 0.860289 ] [ 0.697302 0.198027 0.914027 ] [ 0.510302 0.383506 0.956119 ] [ 0.687019 0.316845 0.179518 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" 10.67137768 "source-unit" "angstrom" } "b" { "source-value" 11.29494915 "source-unit" "angstrom" } "c" { "source-value" 9.97611728 "source-unit" "angstrom" } }