{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-3" } "basis-atom-coordinates" { "source-value" [ [ 0.348013 0.345265 0.034462 ] [ 0.651987 0.654735 0.965538 ] [ 0.678221 0.996793 0.453109 ] [ 0.002748 0.348013 0.965538 ] [ 0.003207 0.681428 0.453109 ] [ 0.997252 0.651987 0.034462 ] [ 0.318572 0.321779 0.453109 ] [ 0 0 0 ] [ 0.345265 0.997252 0.965538 ] [ 0.654735 0.002748 0.034462 ] [ 0.333333 0.666667 0.498441 ] [ 0.666667 0.333333 0.501559 ] [ 0.996793 0.318572 0.546891 ] [ 0.681428 0.678221 0.546891 ] [ 0.321779 0.003207 0.546891 ] [ 0.333333 0.666667 0.001589 ] [ 0.666667 0.333333 0.998411 ] [ 0 0 0.5 ] [ 0.226727 0.096985 0.243133 ] [ 0.773273 0.903015 0.756867 ] [ 0.234579 0.794193 0.256866 ] [ 0.765421 0.205807 0.743134 ] [ 0.205807 0.440386 0.256866 ] [ 0.462057 0.892365 0.73968 ] [ 0.107635 0.569692 0.73968 ] [ 0.903015 0.129742 0.243133 ] [ 0.569692 0.462057 0.26032 ] [ 0.129742 0.226727 0.756867 ] [ 0.430308 0.537943 0.73968 ] [ 0.440386 0.234579 0.743134 ] [ 0.537943 0.107635 0.26032 ] [ 0.559614 0.765421 0.256866 ] [ 0.870258 0.773273 0.243133 ] [ 0.794193 0.559614 0.743134 ] [ 0.096985 0.870258 0.756867 ] [ 0.892365 0.430308 0.26032 ] [ 0.786741 0.744153 0.11427 ] [ 0.590545 0.725906 0.407928 ] [ 0.454968 0.423385 0.256204 ] [ 0.833234 0.776281 0.424506 ] [ 0.135361 0.409455 0.407928 ] [ 0.957412 0.213259 0.11427 ] [ 0.958962 0.879205 0.203616 ] [ 0.879205 0.920243 0.796384 ] [ 0.620407 0.54 0.398844 ] [ 0.845638 0.556817 0.909328 ] [ 0.725906 0.135361 0.592072 ] [ 0.88003 0.24599 0.762272 ] [ 0.080407 0.620407 0.601156 ] [ 0.556817 0.711179 0.090672 ] [ 0.54 0.919593 0.601156 ] [ 0.63404 0.88003 0.237728 ] [ 0.494368 0.108085 0.083541 ] [ 0.585694 0.371919 0.29339 ] [ 0.613717 0.505632 0.083541 ] [ 0.409455 0.274094 0.592072 ] [ 0.042588 0.786741 0.88573 ] [ 0.154362 0.443183 0.090672 ] [ 0.919593 0.379593 0.398844 ] [ 0.505632 0.891915 0.916459 ] [ 0.36596 0.11997 0.762272 ] [ 0.423385 0.968417 0.743796 ] [ 0.211677 0.909223 0.76087 ] [ 0.213775 0.585694 0.70661 ] [ 0.166766 0.223719 0.575494 ] [ 0.74913 0.296221 0.712232 ] [ 0.288821 0.845638 0.090672 ] [ 0.703779 0.452909 0.712232 ] [ 0.371919 0.786225 0.70661 ] [ 0.75401 0.63404 0.762272 ] [ 0.25087 0.703779 0.287768 ] [ 0.379593 0.46 0.601156 ] [ 0.274094 0.864639 0.407928 ] [ 0.711179 0.154362 0.909328 ] [ 0.414306 0.628081 0.70661 ] [ 0.46 0.080407 0.398844 ] [ 0.891915 0.386283 0.083541 ] [ 0.909223 0.697546 0.23913 ] [ 0.120795 0.079757 0.203616 ] [ 0.943046 0.166766 0.424506 ] [ 0.11997 0.75401 0.237728 ] [ 0.108085 0.613717 0.916459 ] [ 0.744153 0.957412 0.88573 ] [ 0.386283 0.494368 0.916459 ] [ 0.697546 0.788323 0.76087 ] [ 0.788323 0.090777 0.23913 ] [ 0.24599 0.36596 0.237728 ] [ 0.628081 0.213775 0.29339 ] [ 0.786225 0.414306 0.29339 ] [ 0.576615 0.031583 0.256204 ] [ 0.296221 0.547091 0.287768 ] [ 0.223719 0.056954 0.424506 ] [ 0.255847 0.042588 0.11427 ] [ 0.547091 0.25087 0.712232 ] [ 0.545032 0.576615 0.743796 ] [ 0.079757 0.958962 0.796384 ] [ 0.302454 0.211677 0.23913 ] [ 0.031583 0.454968 0.743796 ] [ 0.452909 0.74913 0.287768 ] [ 0.041038 0.120795 0.796384 ] [ 0.920243 0.041038 0.203616 ] [ 0.213259 0.255847 0.88573 ] [ 0.968417 0.545032 0.256204 ] [ 0.443183 0.288821 0.909328 ] [ 0.864639 0.590545 0.592072 ] [ 0.090777 0.302454 0.76087 ] [ 0.056954 0.833234 0.575494 ] [ 0.776281 0.943046 0.575494 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Pb" "Pb" "Pb" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "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" "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" 14.8608595213 "source-unit" "angstrom" } "c" { "source-value" 7.61216243 "source-unit" "angstrom" } }