{ "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" [ [ 0.001852 0.75755 0.229073 ] [ 0.998148 0.24245 0.770927 ] [ 0.459751 0.318166 0.416432 ] [ 0.540249 0.681834 0.583568 ] [ 0.448808 0.010518 0.11524 ] [ 0.551192 0.989482 0.88476 ] [ 0.372726 0.541069 0.404949 ] [ 0.682392 0.615949 0.461798 ] [ 0.399529 0.781325 0.976345 ] [ 0.317608 0.384051 0.538202 ] [ 0.627274 0.458931 0.595051 ] [ 0.305528 0.993443 0.939524 ] [ 0.694472 0.006557 0.060476 ] [ 0.600471 0.218675 0.023655 ] [ 0.842434 0.215679 0.969911 ] [ 0.235477 0.608573 0.526033 ] [ 0.157566 0.784321 0.030089 ] [ 0.764523 0.391427 0.473967 ] [ 0.612501 0.957186 0.708663 ] [ 0.740019 0.524777 0.061306 ] [ 0.155445 0.247385 0.364509 ] [ 0.259981 0.475223 0.938694 ] [ 0.407145 0.165027 0.549429 ] [ 0.387499 0.042814 0.291337 ] [ 0.964488 0.008674 0.140789 ] [ 0.035512 0.991326 0.859211 ] [ 0.742171 0.231603 0.196323 ] [ 0.519025 0.478962 0.287773 ] [ 0.54099 0.800536 0.150264 ] [ 0.941845 0.783776 0.412182 ] [ 0.257829 0.768397 0.803677 ] [ 0.844555 0.752615 0.635491 ] [ 0.646548 0.785459 0.925301 ] [ 0.592855 0.834973 0.450571 ] [ 0.353452 0.214541 0.074699 ] [ 0.810031 0.419453 0.735504 ] [ 0.45901 0.199464 0.849736 ] [ 0.189969 0.580547 0.264496 ] [ 0.058155 0.216224 0.587818 ] [ 0.480975 0.521038 0.712227 ] ] } "species" { "source-value" [ "Na" "Na" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.5977469 "source-unit" "angstrom" } "b" { "source-value" 9.74392071 "source-unit" "angstrom" } "c" { "source-value" 14.93094245 "source-unit" "angstrom" } "alpha" { "source-value" 96.72876314 "source-unit" "degree" } "beta" { "source-value" 101.50827182 "source-unit" "degree" } "gamma" { "source-value" 115.40017381 "source-unit" "degree" } }