{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0 0.5 0.5 ] [ 0.649789 0.721149 0.130699 ] [ 0.350211 0.278851 0.869301 ] [ 0.577723 0.495753 0.191113 ] [ 0.422277 0.504247 0.808887 ] [ 0.530235 0.123293 0.102578 ] [ 0.469765 0.876707 0.897422 ] [ 0.272649 0.202514 0.092924 ] [ 0.727351 0.797486 0.907076 ] [ 0.176033 0.692244 0.086859 ] [ 0.823967 0.307756 0.913141 ] [ 0.872799 0.29773 0.031946 ] [ 0.127201 0.70227 0.968054 ] [ 0.650081 0.507719 0.388675 ] [ 0.349919 0.492281 0.611325 ] [ 0.634946 0.710329 0.456421 ] [ 0.365054 0.289671 0.543579 ] [ 0.78527 0.149981 0.529825 ] [ 0.21473 0.850019 0.470175 ] [ 0.00546 0.885129 0.400321 ] [ 0.99454 0.114871 0.599679 ] [ 0.043639 0.278562 0.315863 ] [ 0.956361 0.721438 0.684137 ] [ 0.080813 0.525656 0.283214 ] [ 0.919187 0.474344 0.716786 ] [ 0.391302 0.362464 0.317717 ] [ 0.608698 0.637536 0.682283 ] [ 0.623333 0.23032 0.311922 ] [ 0.376667 0.76968 0.688078 ] [ 0.932857 0.984645 0.189327 ] [ 0.067143 0.015355 0.810673 ] [ 0.5 0 0.5 ] [ 0.907591 0.053883 0.291821 ] [ 0.092409 0.946117 0.708179 ] [ 0.716241 0.948816 0.152252 ] [ 0.283759 0.051184 0.847748 ] [ 0.023104 0.159045 0.11856 ] [ 0.976896 0.840955 0.88144 ] [ 0.076234 0.784515 0.1937 ] [ 0.923766 0.215485 0.8063 ] [ 0.597992 0.57787 0.122118 ] [ 0.402008 0.42213 0.877882 ] [ 0.421758 0.236284 0.070933 ] [ 0.578242 0.763716 0.929067 ] [ 0.220734 0.629365 0.024292 ] [ 0.779266 0.370635 0.975708 ] [ 0.714808 0.573924 0.443672 ] [ 0.285192 0.426076 0.556328 ] [ 0.071671 0.798679 0.460493 ] [ 0.928329 0.201321 0.539507 ] [ 0.124433 0.399006 0.331721 ] [ 0.875567 0.600994 0.668279 ] [ 0.548864 0.374838 0.302073 ] [ 0.451136 0.625162 0.697927 ] ] } "species" { "source-value" [ "Al" "Cu" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "S" "S" "Cl" "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" 6.26227698 "source-unit" "angstrom" } "b" { "source-value" 6.30992054 "source-unit" "angstrom" } "c" { "source-value" 13.42177878 "source-unit" "angstrom" } "alpha" { "source-value" 82.52479345 "source-unit" "degree" } "beta" { "source-value" 88.77079289 "source-unit" "degree" } "gamma" { "source-value" 85.3361442 "source-unit" "degree" } }