{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2" } "basis-atom-coordinates" { "source-value" [ [ 0 0.74852 0.5 ] [ 0.25786 0.08609 0.257991 ] [ 0.246122 0.913181 0.744204 ] [ 0.74214 0.08609 0.742009 ] [ 0.753878 0.913181 0.255796 ] [ 0 0.253919 0 ] [ 0 0.077038 0.5 ] [ 0.5 0.24852 0.5 ] [ 0.75786 0.58609 0.257991 ] [ 0.746122 0.413181 0.744204 ] [ 0.24214 0.58609 0.742009 ] [ 0.253878 0.413181 0.255796 ] [ 0.5 0.753919 0 ] [ 0.5 0.577038 0.5 ] [ 0 0.921962 0 ] [ 0.24413 0.244105 0.74187 ] [ 0.75587 0.244105 0.25813 ] [ 0 0.579327 0 ] [ 0 0.421126 0.5 ] [ 0.5 0.421962 0 ] [ 0.74413 0.744105 0.74187 ] [ 0.25587 0.744105 0.25813 ] [ 0.5 0.079327 0 ] [ 0.5 0.921126 0.5 ] [ 0.835543 0.910498 0.616243 ] [ 0.164457 0.910498 0.383757 ] [ 0.908571 0.751437 0.129497 ] [ 0.091429 0.751437 0.870503 ] [ 0.371809 0.08123 0.622448 ] [ 0.628191 0.08123 0.377552 ] [ 0.352991 0.917568 0.116914 ] [ 0.647009 0.917568 0.883086 ] [ 0.900388 0.260535 0.626984 ] [ 0.099612 0.260535 0.373016 ] [ 0.857144 0.084409 0.120721 ] [ 0.142856 0.084409 0.879279 ] [ 0.335543 0.410498 0.616243 ] [ 0.664457 0.410498 0.383757 ] [ 0.408571 0.251437 0.129497 ] [ 0.591429 0.251437 0.870503 ] [ 0.871809 0.58123 0.622448 ] [ 0.128191 0.58123 0.377552 ] [ 0.852991 0.417568 0.116914 ] [ 0.147009 0.417568 0.883086 ] [ 0.400388 0.760535 0.626984 ] [ 0.599612 0.760535 0.373016 ] [ 0.357144 0.584409 0.120721 ] [ 0.642856 0.584409 0.879279 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" 5.24466049 "source-unit" "angstrom" } "b" { "source-value" 8.76496938 "source-unit" "angstrom" } "c" { "source-value" 9.6678487 "source-unit" "angstrom" } "beta" { "source-value" 98.710438 "source-unit" "degree" } }