{ "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 0.166611 0.5 ] [ 0.749928 0.833522 0.250738 ] [ 0.758391 0.5 0.255628 ] [ 0.749928 0.166478 0.250738 ] [ 0 0 0 ] [ 0.5 0.333389 0.5 ] [ 0.750072 0.666478 0.749262 ] [ 0.750072 0.333522 0.749262 ] [ 0.741609 0 0.744372 ] [ 0.5 0.166267 0 ] [ 0.5 0.833733 0 ] [ 0.5 0.666611 0.5 ] [ 0.249928 0.333522 0.250738 ] [ 0.258391 0 0.255628 ] [ 0.249928 0.666478 0.250738 ] [ 0.5 0.5 0 ] [ 0 0.833389 0.5 ] [ 0.250072 0.166478 0.749262 ] [ 0.250072 0.833522 0.749262 ] [ 0.241609 0.5 0.744372 ] [ 0 0.666267 0 ] [ 0 0.333733 0 ] [ 0.058376 0.166386 0.193237 ] [ 0.944398 0 0.307881 ] [ 0.558376 0.333614 0.193237 ] [ 0.558284 0 0.191266 ] [ 0.942022 0.331716 0.3066 ] [ 0.055602 0 0.692119 ] [ 0.442022 0.168284 0.3066 ] [ 0.941624 0.166386 0.806763 ] [ 0.557978 0.831716 0.6934 ] [ 0.441716 0 0.808734 ] [ 0.941624 0.833614 0.806763 ] [ 0.557978 0.168284 0.6934 ] [ 0.558376 0.666386 0.193237 ] [ 0.444398 0.5 0.307881 ] [ 0.058376 0.833614 0.193237 ] [ 0.058284 0.5 0.191266 ] [ 0.442022 0.831716 0.3066 ] [ 0.555602 0.5 0.692119 ] [ 0.942022 0.668284 0.3066 ] [ 0.441624 0.666386 0.806763 ] [ 0.057978 0.331716 0.6934 ] [ 0.941716 0.5 0.808734 ] [ 0.441624 0.333614 0.806763 ] [ 0.057978 0.668284 0.6934 ] [ 0.754913 0.416939 0.498629 ] [ 0.75 0.25 0.5 ] [ 0.745087 0.916939 0.501371 ] [ 0.75 0.75 0.5 ] [ 0.254913 0.083061 0.498629 ] [ 0.250375 0.083198 0.999753 ] [ 0.749625 0.916802 0.000247 ] [ 0.745087 0.083061 0.501371 ] [ 0.75 0.75 0 ] [ 0.75 0.25 0 ] [ 0.750375 0.416802 0.999753 ] [ 0.749625 0.083198 0.000247 ] [ 0.254913 0.916939 0.498629 ] [ 0.25 0.75 0.5 ] [ 0.245087 0.416939 0.501371 ] [ 0.25 0.25 0.5 ] [ 0.754913 0.583061 0.498629 ] [ 0.750375 0.583198 0.999753 ] [ 0.249625 0.416802 0.000247 ] [ 0.245087 0.583061 0.501371 ] [ 0.25 0.25 0 ] [ 0.25 0.75 0 ] [ 0.250375 0.916802 0.999753 ] [ 0.249625 0.583198 0.000247 ] [ 0.86632 0.166517 0.116628 ] [ 0.866791 0 0.116338 ] [ 0.61296 0.920439 0.136161 ] [ 0.612683 0.254248 0.137272 ] [ 0.112135 0.087424 0.136678 ] [ 0.612135 0.412576 0.136678 ] [ 0.612683 0.745752 0.137272 ] [ 0.888586 0.078958 0.3623 ] [ 0.86632 0.833483 0.116628 ] [ 0.36547 0 0.117546 ] [ 0.366521 0.166983 0.114856 ] [ 0.866192 0.166142 0.616704 ] [ 0.864417 0 0.616196 ] [ 0.866521 0.333017 0.114856 ] [ 0.633808 0.333858 0.383296 ] [ 0.133808 0.166142 0.383296 ] [ 0.634753 0.833469 0.383903 ] [ 0.135583 0 0.383804 ] [ 0.61296 0.079561 0.136161 ] [ 0.611414 0.421042 0.6377 ] [ 0.382675 0.091287 0.358027 ] [ 0.882675 0.408713 0.358027 ] [ 0.887014 0.252612 0.36269 ] [ 0.888586 0.921042 0.3623 ] [ 0.887014 0.747388 0.36269 ] [ 0.887865 0.087424 0.863322 ] [ 0.612986 0.752612 0.63731 ] [ 0.617325 0.908713 0.641973 ] [ 0.111414 0.078958 0.6377 ] [ 0.612986 0.247388 0.63731 ] [ 0.365247 0.166531 0.616097 ] [ 0.865247 0.333469 0.616097 ] [ 0.362012 0 0.621369 ] [ 0.866192 0.833858 0.616704 ] [ 0.633479 0.833017 0.885144 ] [ 0.637988 0 0.378631 ] [ 0.133209 0 0.883662 ] [ 0.634753 0.166531 0.383903 ] [ 0.13368 0.166517 0.883372 ] [ 0.63368 0.333483 0.883372 ] [ 0.88704 0.420439 0.863839 ] [ 0.887865 0.912576 0.863322 ] [ 0.887317 0.754248 0.862728 ] [ 0.617325 0.091287 0.641973 ] [ 0.887317 0.245752 0.862728 ] [ 0.38704 0.079561 0.863839 ] [ 0.633479 0.166983 0.885144 ] [ 0.63453 0 0.882454 ] [ 0.36632 0.666517 0.116628 ] [ 0.366791 0.5 0.116338 ] [ 0.11296 0.420439 0.136161 ] [ 0.112683 0.754248 0.137272 ] [ 0.612135 0.587424 0.136678 ] [ 0.112135 0.912576 0.136678 ] [ 0.112683 0.245752 0.137272 ] [ 0.388586 0.578958 0.3623 ] [ 0.36632 0.333483 0.116628 ] [ 0.86547 0.5 0.117546 ] [ 0.866521 0.666983 0.114856 ] [ 0.366192 0.666142 0.616704 ] [ 0.364417 0.5 0.616196 ] [ 0.366521 0.833017 0.114856 ] [ 0.133808 0.833858 0.383296 ] [ 0.633808 0.666142 0.383296 ] [ 0.134753 0.333469 0.383903 ] [ 0.635583 0.5 0.383804 ] [ 0.11296 0.579561 0.136161 ] [ 0.111414 0.921042 0.6377 ] [ 0.882675 0.591287 0.358027 ] [ 0.382675 0.908713 0.358027 ] [ 0.387014 0.752612 0.36269 ] [ 0.388586 0.421042 0.3623 ] [ 0.387014 0.247388 0.36269 ] [ 0.387865 0.587424 0.863322 ] [ 0.112986 0.252612 0.63731 ] [ 0.117325 0.408713 0.641973 ] [ 0.611414 0.578958 0.6377 ] [ 0.112986 0.747388 0.63731 ] [ 0.865247 0.666531 0.616097 ] [ 0.365247 0.833469 0.616097 ] [ 0.862012 0.5 0.621369 ] [ 0.366192 0.333858 0.616704 ] [ 0.133479 0.333017 0.885144 ] [ 0.137988 0.5 0.378631 ] [ 0.633209 0.5 0.883662 ] [ 0.134753 0.666531 0.383903 ] [ 0.63368 0.666517 0.883372 ] [ 0.13368 0.833483 0.883372 ] [ 0.38704 0.920439 0.863839 ] [ 0.387865 0.412576 0.863322 ] [ 0.387317 0.254248 0.862728 ] [ 0.117325 0.591287 0.641973 ] [ 0.387317 0.745752 0.862728 ] [ 0.88704 0.579561 0.863839 ] [ 0.133479 0.666983 0.885144 ] [ 0.13453 0.5 0.882454 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "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" 10.60058981 "source-unit" "angstrom" } "b" { "source-value" 17.48415434 "source-unit" "angstrom" } "c" { "source-value" 10.65759672 "source-unit" "angstrom" } "beta" { "source-value" 115.05406419 "source-unit" "degree" } }