{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.169473 0 0.859005 ] [ 0.185597 0 0.149257 ] [ 0.14587 0.5 0.48733 ] [ 0.169523 0.5 0.859924 ] [ 0.42 0 0.360057 ] [ 0.394354 0.5 0.990749 ] [ 0.418981 0.5 0.359126 ] [ 0.435301 0.5 0.649527 ] [ 0.669473 0.5 0.859005 ] [ 0.685597 0.5 0.149257 ] [ 0.64587 0 0.48733 ] [ 0.669523 0 0.859924 ] [ 0.92 0.5 0.360057 ] [ 0.894354 0 0.990749 ] [ 0.918981 0 0.359126 ] [ 0.935301 0 0.649527 ] [ 0.093634 0.750494 0.675278 ] [ 0.091118 0.749236 0.314231 ] [ 0.34329 0.249641 0.175819 ] [ 0.341493 0.246182 0.814863 ] [ 0.3163 0.244565 0.510618 ] [ 0.066515 0.745941 0.010078 ] [ 0.066515 0.254059 0.010078 ] [ 0.3163 0.755435 0.510618 ] [ 0.341493 0.753818 0.814863 ] [ 0.34329 0.750359 0.175819 ] [ 0.091118 0.250764 0.314231 ] [ 0.093634 0.249506 0.675278 ] [ 0.593634 0.250494 0.675278 ] [ 0.591118 0.249236 0.314231 ] [ 0.84329 0.749641 0.175819 ] [ 0.841493 0.746182 0.814863 ] [ 0.8163 0.744565 0.510618 ] [ 0.566515 0.245941 0.010078 ] [ 0.566515 0.754059 0.010078 ] [ 0.8163 0.255435 0.510618 ] [ 0.841493 0.253818 0.814863 ] [ 0.84329 0.250359 0.175819 ] [ 0.591118 0.750764 0.314231 ] [ 0.593634 0.749506 0.675278 ] [ 0.246891 0 0.671136 ] [ 0.000507 0 0.835822 ] [ 0.000309 0 0.1679 ] [ 0.498604 0.250913 0.496752 ] [ 0.248194 0.750338 0.996828 ] [ 0.253099 0 0.333609 ] [ 0.496803 0 0.169575 ] [ 0.004683 0.5 0.832267 ] [ 0.248194 0.249662 0.996828 ] [ 0.498604 0.749087 0.496752 ] [ 0.252116 0.5 0.335849 ] [ 0.250723 0.5 0.66712 ] [ 0.746891 0.5 0.671136 ] [ 0.500507 0.5 0.835822 ] [ 0.500309 0.5 0.1679 ] [ 0.998604 0.750913 0.496752 ] [ 0.748194 0.250338 0.996828 ] [ 0.753099 0.5 0.333609 ] [ 0.996803 0.5 0.169575 ] [ 0.504683 0 0.832267 ] [ 0.748194 0.749662 0.996828 ] [ 0.998604 0.249087 0.496752 ] [ 0.752116 0 0.335849 ] [ 0.750723 0 0.66712 ] [ 0.244343 0.233591 0.092548 ] [ 0.01039 0 0.26458 ] [ 0.006478 0 0.932922 ] [ 0.068396 0 0.110837 ] [ 0.068202 0 0.780832 ] [ 0.169186 0 0.635532 ] [ 0.175981 0 0.294177 ] [ 0.321397 0.271084 0.953301 ] [ 0.494869 0.268041 0.592525 ] [ 0.244343 0.766409 0.092548 ] [ 0.177247 0.754395 0.943063 ] [ 0.42738 0.252253 0.443395 ] [ 0.071838 0.731762 0.453257 ] [ 0.260453 0 0.767952 ] [ 0.311784 0 0.611186 ] [ 0.31898 0 0.274919 ] [ 0.068074 0.5 0.768912 ] [ 0.26657 0 0.428831 ] [ 0.419733 0 0.132592 ] [ 0.42554 0 0.80374 ] [ 0.009651 0.5 0.266385 ] [ 0.174994 0.5 0.624887 ] [ 0.025241 0.5 0.926289 ] [ 0.062165 0.5 0.110259 ] [ 0.17372 0.5 0.303722 ] [ 0.071838 0.268238 0.453257 ] [ 0.42738 0.747747 0.443395 ] [ 0.177247 0.245605 0.943063 ] [ 0.494869 0.731959 0.592525 ] [ 0.321397 0.728916 0.953301 ] [ 0.264282 0.5 0.432739 ] [ 0.31771 0.5 0.276451 ] [ 0.319448 0.5 0.610938 ] [ 0.423839 0.5 0.127564 ] [ 0.25978 0.5 0.763692 ] [ 0.424568 0.5 0.793076 ] [ 0.744343 0.733591 0.092548 ] [ 0.51039 0.5 0.26458 ] [ 0.506478 0.5 0.932922 ] [ 0.568396 0.5 0.110837 ] [ 0.568202 0.5 0.780832 ] [ 0.669186 0.5 0.635532 ] [ 0.675981 0.5 0.294177 ] [ 0.821397 0.771084 0.953301 ] [ 0.994869 0.768041 0.592525 ] [ 0.744343 0.266409 0.092548 ] [ 0.677247 0.254395 0.943063 ] [ 0.92738 0.752253 0.443395 ] [ 0.571838 0.231762 0.453257 ] [ 0.760453 0.5 0.767952 ] [ 0.811784 0.5 0.611186 ] [ 0.81898 0.5 0.274919 ] [ 0.568074 0 0.768912 ] [ 0.76657 0.5 0.428831 ] [ 0.919733 0.5 0.132592 ] [ 0.92554 0.5 0.80374 ] [ 0.509651 0 0.266385 ] [ 0.674994 0 0.624887 ] [ 0.525241 0 0.926289 ] [ 0.562165 0 0.110259 ] [ 0.67372 0 0.303722 ] [ 0.571838 0.768238 0.453257 ] [ 0.92738 0.247747 0.443395 ] [ 0.677247 0.745605 0.943063 ] [ 0.994869 0.231959 0.592525 ] [ 0.821397 0.228916 0.953301 ] [ 0.764282 0 0.432739 ] [ 0.81771 0 0.276451 ] [ 0.819448 0 0.610938 ] [ 0.923839 0 0.127564 ] [ 0.75978 0 0.763692 ] [ 0.924568 0 0.793076 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "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" 16.6108365 "source-unit" "angstrom" } "b" { "source-value" 6.34776911 "source-unit" "angstrom" } "c" { "source-value" 14.31392754 "source-unit" "angstrom" } "beta" { "source-value" 90.65165876 "source-unit" "degree" } }