{ "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" [ [ 0.285577 0.003146 0.273303 ] [ 0.714423 0.996854 0.726697 ] [ 0.643792 0.672877 0.634384 ] [ 0.356208 0.327123 0.365616 ] [ 0.605492 0.726072 0.834004 ] [ 0.394508 0.273928 0.165996 ] [ 0.547723 0.135144 0.774965 ] [ 0.210481 0.248686 0.065466 ] [ 0.727205 0.522135 0.859493 ] [ 0.913582 0.049709 0.785168 ] [ 0.208735 0.492875 0.367882 ] [ 0.789519 0.751314 0.934534 ] [ 0.57494 0.413579 0.376556 ] [ 0.272795 0.477865 0.140507 ] [ 0.426451 0.844943 0.927297 ] [ 0.452277 0.864856 0.225035 ] [ 0.573549 0.155057 0.072703 ] [ 0.773159 0.083904 0.605586 ] [ 0.698632 0.748674 0.509928 ] [ 0.636837 0.391548 0.137437 ] [ 0.301368 0.251326 0.490072 ] [ 0.42506 0.586421 0.623444 ] [ 0.226841 0.916096 0.394414 ] [ 0.363163 0.608452 0.862563 ] [ 0.086418 0.950291 0.214832 ] [ 0.791265 0.507125 0.632118 ] [ 0.447133 0.875319 0.687898 ] [ 0.552867 0.124681 0.312102 ] [ 0.900088 0.779144 0.696895 ] [ 0.099912 0.220856 0.303105 ] [ 0.192607 0.861681 0.474768 ] [ 0.790424 0.405723 0.876607 ] [ 0.267733 0.201267 0.571595 ] [ 0.287859 0.529976 0.612882 ] [ 0.895015 0.768078 0.989977 ] [ 0.807393 0.138319 0.525232 ] [ 0.225991 0.541379 0.876921 ] [ 0.041432 0.08431 0.820762 ] [ 0.32507 0.909176 0.981827 ] [ 0.104985 0.231922 0.010023 ] [ 0.958568 0.91569 0.179238 ] [ 0.67493 0.090824 0.018173 ] [ 0.209576 0.594277 0.123393 ] [ 0.712141 0.470024 0.387118 ] [ 0.447722 0.228422 0.803119 ] [ 0.117297 0.600381 0.370095 ] [ 0.732267 0.798733 0.428405 ] [ 0.774009 0.458621 0.123079 ] [ 0.552278 0.771578 0.196881 ] [ 0.882703 0.399619 0.629905 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Mo" "Mo" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "Se" "Se" "Se" "Se" "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" 6.88925621339 "source-unit" "angstrom" } "b" { "source-value" 9.50959055579 "source-unit" "angstrom" } "c" { "source-value" 13.8277990106 "source-unit" "angstrom" } "alpha" { "source-value" 81.864797824 "source-unit" "degree" } "beta" { "source-value" 82.2299111856 "source-unit" "degree" } "gamma" { "source-value" 85.4250904216 "source-unit" "degree" } }