{ "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" [ [ 0.059393 0.5 0.454587 ] [ 0.094131 0 0.599126 ] [ 0.176703 0.5 0.948197 ] [ 0.155651 0.5 0.418452 ] [ 0.227493 0 0.083403 ] [ 0.772507 0 0.916597 ] [ 0.844349 0.5 0.581548 ] [ 0.823297 0.5 0.051803 ] [ 0.905869 0 0.400874 ] [ 0.940607 0.5 0.545413 ] [ 0 0 0 ] [ 0.559393 0 0.454587 ] [ 0.594131 0.5 0.599126 ] [ 0.676703 0 0.948197 ] [ 0.655651 0 0.418452 ] [ 0.727493 0.5 0.083403 ] [ 0.272507 0.5 0.916597 ] [ 0.344349 0 0.581548 ] [ 0.323297 0 0.051803 ] [ 0.405869 0.5 0.400874 ] [ 0.440607 0 0.545413 ] [ 0.5 0.5 0 ] [ 0.063074 0.5 0.841212 ] [ 0.097488 0 0.194185 ] [ 0.231093 0 0.680799 ] [ 0.768907 0 0.319201 ] [ 0.902512 0 0.805815 ] [ 0.936926 0.5 0.158788 ] [ 0.563074 0 0.841212 ] [ 0.597488 0.5 0.194185 ] [ 0.731093 0.5 0.680799 ] [ 0.268907 0.5 0.319201 ] [ 0.402512 0.5 0.805815 ] [ 0.436926 0 0.158788 ] [ 0.047491 0.270001 0.65573 ] [ 0.047491 0.729999 0.65573 ] [ 0.029873 0 0.227409 ] [ 0.082623 0.2412 0.002597 ] [ 0.082623 0.7588 0.002597 ] [ 0.129512 0.5 0.759902 ] [ 0.106248 0.255073 0.375537 ] [ 0.106248 0.744927 0.375537 ] [ 0.162917 0 0.129647 ] [ 0.165459 0 0.615691 ] [ 0.221325 0.251634 0.862387 ] [ 0.221325 0.748366 0.862387 ] [ 0.200567 0.5 0.229571 ] [ 0.25 0.25 0.5 ] [ 0.25 0.75 0.5 ] [ 0.799433 0.5 0.770429 ] [ 0.778675 0.251634 0.137613 ] [ 0.778675 0.748366 0.137613 ] [ 0.834541 0 0.384309 ] [ 0.837083 0 0.870353 ] [ 0.893752 0.744927 0.624463 ] [ 0.893752 0.255073 0.624463 ] [ 0.870488 0.5 0.240098 ] [ 0.917377 0.7588 0.997403 ] [ 0.917377 0.2412 0.997403 ] [ 0.970127 0 0.772591 ] [ 0.952509 0.729999 0.34427 ] [ 0.952509 0.270001 0.34427 ] [ 0 0.5 0 ] [ 0.547491 0.770001 0.65573 ] [ 0.547491 0.229999 0.65573 ] [ 0.529873 0.5 0.227409 ] [ 0.582623 0.7412 0.002597 ] [ 0.582623 0.2588 0.002597 ] [ 0.629512 0 0.759902 ] [ 0.606248 0.755073 0.375537 ] [ 0.606248 0.244927 0.375537 ] [ 0.662917 0.5 0.129647 ] [ 0.665459 0.5 0.615691 ] [ 0.721325 0.751634 0.862387 ] [ 0.721325 0.248366 0.862387 ] [ 0.700567 0 0.229571 ] [ 0.75 0.75 0.5 ] [ 0.75 0.25 0.5 ] [ 0.299433 0 0.770429 ] [ 0.278675 0.751634 0.137613 ] [ 0.278675 0.248366 0.137613 ] [ 0.334541 0.5 0.384309 ] [ 0.337083 0.5 0.870353 ] [ 0.393752 0.244927 0.624463 ] [ 0.393752 0.755073 0.624463 ] [ 0.370488 0 0.240098 ] [ 0.417377 0.2588 0.997403 ] [ 0.417377 0.7412 0.997403 ] [ 0.470127 0.5 0.772591 ] [ 0.452509 0.229999 0.34427 ] [ 0.452509 0.770001 0.34427 ] [ 0.5 0 0 ] ] } "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" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 27.78868369 "source-unit" "angstrom" } "b" { "source-value" 5.55034021 "source-unit" "angstrom" } "c" { "source-value" 7.45014182 "source-unit" "angstrom" } "beta" { "source-value" 90.39417421 "source-unit" "degree" } }