{ "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" [ [ 0.387671 0.140578 0.243944 ] [ 0.112329 0.640578 0.756056 ] [ 0.612329 0.859422 0.756056 ] [ 0.887671 0.359422 0.243944 ] [ 0.633084 0.355522 0.711037 ] [ 0.133084 0.144478 0.711037 ] [ 0.866916 0.855522 0.288963 ] [ 0.366916 0.644478 0.288963 ] [ 0.540093 0.742856 0.098352 ] [ 0.304567 0.471319 0.526334 ] [ 0.040093 0.757144 0.098352 ] [ 0.459907 0.257144 0.901648 ] [ 0.195433 0.971319 0.473666 ] [ 0.804567 0.028681 0.526334 ] [ 0.959907 0.242856 0.901648 ] [ 0.695433 0.528681 0.473666 ] [ 0.9621 0.706334 0.199614 ] [ 0.746722 0.494006 0.6287 ] [ 0.431178 0.354437 0.545611 ] [ 0.253278 0.505994 0.3713 ] [ 0.753278 0.994006 0.3713 ] [ 0.565293 0.233218 0.040673 ] [ 0.5379 0.206334 0.800386 ] [ 0.395137 0.399073 0.86546 ] [ 0.332463 0.905248 0.462335 ] [ 0.068822 0.854437 0.454389 ] [ 0.0379 0.293666 0.800386 ] [ 0.167537 0.405248 0.537665 ] [ 0.934707 0.733218 0.959327 ] [ 0.568822 0.645563 0.454389 ] [ 0.104863 0.899073 0.13454 ] [ 0.867581 0.905102 0.611802 ] [ 0.895137 0.100927 0.86546 ] [ 0.4621 0.793666 0.199614 ] [ 0.83188 0.359678 0.880013 ] [ 0.246722 0.005994 0.6287 ] [ 0.367581 0.594898 0.611802 ] [ 0.632419 0.405102 0.388198 ] [ 0.931178 0.145563 0.545611 ] [ 0.16812 0.640322 0.119987 ] [ 0.832463 0.594752 0.462335 ] [ 0.434707 0.766782 0.959327 ] [ 0.604863 0.600927 0.13454 ] [ 0.065293 0.266782 0.040673 ] [ 0.667537 0.094752 0.537665 ] [ 0.33188 0.140322 0.880013 ] [ 0.66812 0.859678 0.119987 ] [ 0.132419 0.094898 0.388198 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Au" "Au" "Au" "Au" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.24685566628 "source-unit" "angstrom" } "b" { "source-value" 9.30700493 "source-unit" "angstrom" } "c" { "source-value" 10.5506646643 "source-unit" "angstrom" } "beta" { "source-value" 111.410543678 "source-unit" "degree" } }