{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcm" } "basis-atom-coordinates" { "source-value" [ [ 0.154557 0.466479 0.072739 ] [ 0.154557 0.033521 0.572739 ] [ 0.154557 0.466479 0.427261 ] [ 0.154557 0.033521 0.927261 ] [ 0.245144 0.196287 0.176309 ] [ 0.245144 0.196287 0.323691 ] [ 0.245144 0.303713 0.676309 ] [ 0.245144 0.303713 0.823691 ] [ 0.754856 0.696287 0.176309 ] [ 0.754856 0.696287 0.323691 ] [ 0.754856 0.803713 0.676309 ] [ 0.754856 0.803713 0.823691 ] [ 0.845443 0.966479 0.072739 ] [ 0.845443 0.966479 0.427261 ] [ 0.845443 0.533521 0.572739 ] [ 0.845443 0.533521 0.927261 ] [ 0.03201 0.999943 0.25 ] [ 0.03201 0.500057 0.75 ] [ 0.2207 0.792583 0.25 ] [ 0.2207 0.707417 0.75 ] [ 0.443651 0.644044 0.016979 ] [ 0.443651 0.644044 0.483021 ] [ 0.443651 0.855956 0.516979 ] [ 0.443651 0.855956 0.983021 ] [ 0.556349 0.144044 0.016979 ] [ 0.556349 0.144044 0.483021 ] [ 0.556349 0.355956 0.516979 ] [ 0.556349 0.355956 0.983021 ] [ 0.7793 0.292583 0.25 ] [ 0.7793 0.207417 0.75 ] [ 0.96799 0.499943 0.25 ] [ 0.96799 0.000057 0.75 ] [ 0.054945 0.761972 0.171088 ] [ 0.054945 0.761972 0.328912 ] [ 0.054945 0.738028 0.671088 ] [ 0.054945 0.738028 0.828912 ] [ 0.131846 0.4872 0.168975 ] [ 0.131846 0.4872 0.331025 ] [ 0.131846 0.0128 0.668975 ] [ 0.131846 0.0128 0.831025 ] [ 0.19557 0.935015 0.986661 ] [ 0.19557 0.564985 0.486661 ] [ 0.19557 0.935015 0.513339 ] [ 0.19557 0.564985 0.013339 ] [ 0.18327 0.104335 0.25 ] [ 0.18327 0.395665 0.75 ] [ 0.279242 0.586667 0.75 ] [ 0.279242 0.913333 0.25 ] [ 0.285193 0.75 0 ] [ 0.285193 0.75 0.5 ] [ 0.40637 0.147303 0.101021 ] [ 0.40637 0.147303 0.398979 ] [ 0.40637 0.352697 0.601021 ] [ 0.40637 0.352697 0.898979 ] [ 0.345248 0.128122 0.555246 ] [ 0.345248 0.371878 0.055246 ] [ 0.345248 0.128122 0.944754 ] [ 0.345248 0.371878 0.444754 ] [ 0.538878 0.75397 0.25 ] [ 0.538878 0.74603 0.75 ] [ 0.461122 0.24603 0.75 ] [ 0.461122 0.25397 0.25 ] [ 0.654752 0.628122 0.555246 ] [ 0.654752 0.871878 0.055246 ] [ 0.654752 0.628122 0.944754 ] [ 0.654752 0.871878 0.444754 ] [ 0.59363 0.647303 0.101021 ] [ 0.59363 0.647303 0.398979 ] [ 0.59363 0.852697 0.601021 ] [ 0.59363 0.852697 0.898979 ] [ 0.714807 0.25 0 ] [ 0.714807 0.25 0.5 ] [ 0.720758 0.086667 0.75 ] [ 0.720758 0.413333 0.25 ] [ 0.81673 0.604335 0.25 ] [ 0.81673 0.895665 0.75 ] [ 0.80443 0.435015 0.986661 ] [ 0.80443 0.064985 0.486661 ] [ 0.80443 0.064985 0.013339 ] [ 0.80443 0.435015 0.513339 ] [ 0.868154 0.9872 0.168975 ] [ 0.868154 0.9872 0.331025 ] [ 0.868154 0.5128 0.668975 ] [ 0.868154 0.5128 0.831025 ] [ 0.945055 0.261972 0.171088 ] [ 0.945055 0.261972 0.328912 ] [ 0.945055 0.238028 0.671088 ] [ 0.945055 0.238028 0.828912 ] ] } "species" { "source-value" [ "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" 4.61241609 "source-unit" "angstrom" } "b" { "source-value" 13.22929272 "source-unit" "angstrom" } "c" { "source-value" 15.95900289 "source-unit" "angstrom" } }