{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.12076 0.101829 0.616698 ] [ 0.87924 0.898171 0.383302 ] [ 0.37924 0.601829 0.383302 ] [ 0.62076 0.398171 0.616698 ] [ 0.067072 0.029715 0.842761 ] [ 0.458261 0.487546 0.99375 ] [ 0.932928 0.970285 0.157239 ] [ 0.399074 0.107215 0.040645 ] [ 0.054991 0.451759 0.774158 ] [ 0.600926 0.892785 0.959355 ] [ 0.899074 0.392785 0.040645 ] [ 0.836493 0.872473 0.932653 ] [ 0.100926 0.607215 0.959355 ] [ 0.945009 0.548241 0.225842 ] [ 0.163507 0.127527 0.067347 ] [ 0.336493 0.627527 0.932653 ] [ 0.554991 0.048241 0.774158 ] [ 0.140031 0.522086 0.715311 ] [ 0.958261 0.012454 0.99375 ] [ 0.445009 0.951759 0.225842 ] [ 0.432928 0.529715 0.157239 ] [ 0.359969 0.022086 0.284689 ] [ 0.640031 0.977914 0.715311 ] [ 0.663507 0.372473 0.067347 ] [ 0.567072 0.470285 0.842761 ] [ 0.859969 0.477914 0.284689 ] [ 0.041739 0.987546 0.00625 ] [ 0.541739 0.512454 0.00625 ] [ 0.753564 0.307329 0.894922 ] [ 0.224288 0.640836 0.987089 ] [ 0.724288 0.859164 0.987089 ] [ 0.253564 0.192671 0.894922 ] [ 0.246436 0.692671 0.105078 ] [ 0.746436 0.807329 0.105078 ] [ 0.775712 0.359164 0.012911 ] [ 0.275712 0.140836 0.012911 ] [ 0.154054 0.38416 0.243874 ] [ 0.845946 0.61584 0.756126 ] [ 0.654054 0.11584 0.243874 ] [ 0.345946 0.88416 0.756126 ] [ 0.17053 0.050085 0.806484 ] [ 0.884163 0.037719 0.61508 ] [ 0.860253 0.50626 0.19614 ] [ 0.67053 0.449915 0.806484 ] [ 0.680337 0.914545 0.445893 ] [ 0.509887 0.323121 0.518852 ] [ 0.809787 0.26441 0.006748 ] [ 0.009887 0.176879 0.518852 ] [ 0.115837 0.962281 0.38492 ] [ 0.283912 0.703072 0.233664 ] [ 0.690213 0.76441 0.993252 ] [ 0.216088 0.203072 0.766336 ] [ 0.716088 0.296928 0.766336 ] [ 0.309787 0.23559 0.006748 ] [ 0.82947 0.949915 0.193516 ] [ 0.32947 0.550085 0.193516 ] [ 0.139747 0.49374 0.80386 ] [ 0.180337 0.585455 0.445893 ] [ 0.615837 0.537719 0.38492 ] [ 0.5 0.5 0.5 ] [ 0.190213 0.73559 0.993252 ] [ 0.783912 0.796928 0.233664 ] [ 0.360253 0.99374 0.19614 ] [ 0.990113 0.823121 0.481148 ] [ 0.384163 0.462281 0.61508 ] [ 0.639747 0.00626 0.80386 ] [ 0 0 0.5 ] [ 0.819663 0.414545 0.554107 ] [ 0.319663 0.085455 0.554107 ] [ 0.490113 0.676879 0.481148 ] ] } "species" { "source-value" [ "Mo" "Mo" "Mo" "Mo" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "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" 7.55870308 "source-unit" "angstrom" } "b" { "source-value" 17.20302967 "source-unit" "angstrom" } "c" { "source-value" 9.55938059 "source-unit" "angstrom" } "beta" { "source-value" 99.54907344 "source-unit" "degree" } }