{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P1" } "basis-atom-coordinates" { "source-value" [ [ 0.266041 0.04711 0.326315 ] [ 0.3138 0.997874 0.195538 ] [ 0.711716 0.963132 0.831536 ] [ 0.6703 0.011655 0.699202 ] [ 0.929901 0.868165 0.173199 ] [ 0.043749 0.954815 0.260567 ] [ 0.069628 0.133 0.672802 ] [ 0.960486 0.042031 0.761334 ] [ 0.554686 0.215317 0.167584 ] [ 0.778193 0.063657 0.251141 ] [ 0.636767 0.330123 0.256777 ] [ 0.447807 0.78437 0.667162 ] [ 0.362743 0.670508 0.75647 ] [ 0.222731 0.938448 0.750395 ] [ 0.812352 0.501921 0.237076 ] [ 0.643308 0.634698 0.316703 ] [ 0.189917 0.4977 0.73657 ] [ 0.353983 0.37029 0.820005 ] [ 0.128745 0.46573 0.280728 ] [ 0.137127 0.375798 0.158901 ] [ 0.874315 0.538719 0.783535 ] [ 0.865373 0.642192 0.66484 ] [ 0.355779 0.613639 0.351728 ] [ 0.357832 0.453257 0.445831 ] [ 0.646708 0.391208 0.851555 ] [ 0.638479 0.548452 0.951712 ] [ 0.622011 0.28663 0.522739 ] [ 0.437648 0.352417 0.611382 ] [ 0.377696 0.711615 0.023716 ] [ 0.563048 0.649236 0.1124 ] [ 0.029485 0.929027 0.502715 ] [ 0.897557 0.79418 0.506172 ] [ 0.143789 0.691482 0.456407 ] [ 0.968396 0.071102 0.003514 ] [ 0.100145 0.203762 0.005387 ] [ 0.849328 0.313679 0.954681 ] [ 0.970574 0.21021 0.497942 ] [ 0.032666 0.781155 0.999898 ] [ 0.606812 0.795191 0.50754 ] [ 0.397103 0.201015 0.006927 ] [ 0.268744 0.955554 0.267265 ] [ 0.735584 0.037148 0.768191 ] [ 0.913404 0.929834 0.251733 ] [ 0.087737 0.071053 0.751593 ] [ 0.616065 0.209764 0.245783 ] [ 0.384915 0.790641 0.745385 ] [ 0.662593 0.552556 0.248807 ] [ 0.339282 0.45035 0.751183 ] [ 0.056984 0.408161 0.229957 ] [ 0.956606 0.56093 0.721088 ] [ 0.267512 0.558638 0.389791 ] [ 0.732735 0.443262 0.893908 ] [ 0.476305 0.314307 0.530121 ] [ 0.523412 0.684456 0.030691 ] [ 0.038861 0.794263 0.51711 ] [ 0.959464 0.204378 0.016591 ] ] } "species" { "source-value" [ "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" "H" "H" "H" "H" "H" "H" "H" "H" "Br" "Br" "Br" "Br" "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" 7.15854362407 "source-unit" "angstrom" } "b" { "source-value" 7.70525441452 "source-unit" "angstrom" } "c" { "source-value" 11.5525679916 "source-unit" "angstrom" } "alpha" { "source-value" 89.8300450671 "source-unit" "degree" } "beta" { "source-value" 89.7399182871 "source-unit" "degree" } "gamma" { "source-value" 69.4571085452 "source-unit" "degree" } }