{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.232923 0.907477 0.549577 ] [ 0.232923 0.092523 0.049577 ] [ 0.767077 0.907477 0.950423 ] [ 0.767077 0.092523 0.450423 ] [ 0.732923 0.407477 0.549577 ] [ 0.732923 0.592523 0.049577 ] [ 0.267077 0.407477 0.950423 ] [ 0.267077 0.592523 0.450423 ] [ 0.883771 0.247043 0.976667 ] [ 0.883771 0.752957 0.476667 ] [ 0.116229 0.247043 0.523333 ] [ 0.116229 0.752957 0.023333 ] [ 0.383771 0.747043 0.976667 ] [ 0.383771 0.252957 0.476667 ] [ 0.616229 0.747043 0.523333 ] [ 0.616229 0.252957 0.023333 ] [ 0.35252 0.104596 0.826586 ] [ 0.35252 0.895404 0.326586 ] [ 0 0.048305 0.75 ] [ 0 0.951695 0.25 ] [ 0.64748 0.104596 0.673414 ] [ 0.64748 0.895404 0.173414 ] [ 0.85252 0.604596 0.826586 ] [ 0.85252 0.395404 0.326586 ] [ 0.5 0.548305 0.75 ] [ 0.5 0.451695 0.25 ] [ 0.14748 0.604596 0.673414 ] [ 0.14748 0.395404 0.173414 ] [ 0.092522 0.946223 0.886147 ] [ 0.092522 0.053777 0.386147 ] [ 0.818044 0.686702 0.935448 ] [ 0.324333 0.929437 0.815606 ] [ 0.282862 0.157528 0.646502 ] [ 0.818044 0.313298 0.435448 ] [ 0.940227 0.144579 0.814665 ] [ 0.974462 0.628022 0.878929 ] [ 0.324333 0.070563 0.315606 ] [ 0.282862 0.842472 0.146502 ] [ 0.940227 0.855421 0.314665 ] [ 0.025538 0.628022 0.621071 ] [ 0.974462 0.371978 0.378929 ] [ 0.059773 0.144579 0.685335 ] [ 0.717138 0.157528 0.853498 ] [ 0.675667 0.929437 0.684394 ] [ 0.025538 0.371978 0.121071 ] [ 0.059773 0.855421 0.185335 ] [ 0.181956 0.686702 0.564552 ] [ 0.717138 0.842472 0.353498 ] [ 0.675667 0.070563 0.184394 ] [ 0.181956 0.313298 0.064552 ] [ 0.907478 0.946223 0.613853 ] [ 0.907478 0.053777 0.113853 ] [ 0.592522 0.446223 0.886147 ] [ 0.592522 0.553777 0.386147 ] [ 0.318044 0.186702 0.935448 ] [ 0.824333 0.429437 0.815606 ] [ 0.782862 0.657528 0.646502 ] [ 0.318044 0.813298 0.435448 ] [ 0.440227 0.644579 0.814665 ] [ 0.474462 0.128022 0.878929 ] [ 0.824333 0.570563 0.315606 ] [ 0.782862 0.342472 0.146502 ] [ 0.440227 0.355421 0.314665 ] [ 0.525538 0.128022 0.621071 ] [ 0.474462 0.871978 0.378929 ] [ 0.559773 0.644579 0.685335 ] [ 0.217138 0.657528 0.853498 ] [ 0.175667 0.429437 0.684394 ] [ 0.525538 0.871978 0.121071 ] [ 0.559773 0.355421 0.185335 ] [ 0.681956 0.186702 0.564552 ] [ 0.217138 0.342472 0.353498 ] [ 0.175667 0.570563 0.184394 ] [ 0.681956 0.813298 0.064552 ] [ 0.407478 0.446223 0.613853 ] [ 0.407478 0.553777 0.113853 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "S" "S" "S" "S" "S" "S" "S" "S" "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" "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" 13.42256947 "source-unit" "angstrom" } "b" { "source-value" 8.3797695 "source-unit" "angstrom" } "c" { "source-value" 9.24374068 "source-unit" "angstrom" } "beta" { "source-value" 119.91081068 "source-unit" "degree" } }