{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.204601 0 0.126353 ] [ 0.795399 0 0.873647 ] [ 0.076237 0 0.711101 ] [ 0.923763 0 0.288899 ] [ 0.935181 0.274633 0.784573 ] [ 0.064819 0.274633 0.215427 ] [ 0.064819 0.725367 0.215427 ] [ 0.935181 0.725367 0.784573 ] [ 0.704601 0.5 0.126353 ] [ 0.295399 0.5 0.873647 ] [ 0.576237 0.5 0.711101 ] [ 0.423763 0.5 0.288899 ] [ 0.435181 0.774633 0.784573 ] [ 0.564819 0.774633 0.215427 ] [ 0.564819 0.225367 0.215427 ] [ 0.435181 0.225367 0.784573 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.75 0.25 0.5 ] [ 0.25 0.25 0.5 ] [ 0 0.230237 0.5 ] [ 0 0.769763 0.5 ] [ 0.886676 0.5 0.078311 ] [ 0.113324 0.5 0.921689 ] [ 0.763529 0.5 0.5167 ] [ 0.236471 0.5 0.4833 ] [ 0.111113 0 0.389411 ] [ 0.888887 0 0.610589 ] [ 0.121851 0.758529 0.922157 ] [ 0.878149 0.758529 0.077843 ] [ 0.878149 0.241471 0.077843 ] [ 0.121851 0.241471 0.922157 ] [ 0.130604 0.360326 0.658535 ] [ 0.869396 0.360326 0.341465 ] [ 0.869396 0.639674 0.341465 ] [ 0.130604 0.639674 0.658535 ] [ 0.753939 0.633457 0.785624 ] [ 0.246061 0.633457 0.214376 ] [ 0.246061 0.366543 0.214376 ] [ 0.753939 0.366543 0.785624 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0.25 0.75 0.5 ] [ 0.75 0.75 0.5 ] [ 0.5 0.730237 0.5 ] [ 0.5 0.269763 0.5 ] [ 0.386676 0 0.078311 ] [ 0.613324 0 0.921689 ] [ 0.263529 0 0.5167 ] [ 0.736471 0 0.4833 ] [ 0.611113 0.5 0.389411 ] [ 0.388887 0.5 0.610589 ] [ 0.621851 0.258529 0.922157 ] [ 0.378149 0.258529 0.077843 ] [ 0.378149 0.741471 0.077843 ] [ 0.621851 0.741471 0.922157 ] [ 0.630604 0.860326 0.658535 ] [ 0.369396 0.860326 0.341465 ] [ 0.369396 0.139674 0.341465 ] [ 0.630604 0.139674 0.658535 ] [ 0.253939 0.133457 0.785624 ] [ 0.746061 0.133457 0.214376 ] [ 0.746061 0.866543 0.214376 ] [ 0.253939 0.866543 0.785624 ] [ 0.932848 0.5 0.306146 ] [ 0.067152 0.5 0.693854 ] [ 0.813712 0.5 0.888984 ] [ 0.186288 0.5 0.111016 ] [ 0.81628 0.5 0.385029 ] [ 0.18372 0.5 0.614971 ] [ 0.205365 0 0.656097 ] [ 0.794635 0 0.343903 ] [ 0.068745 0 0.199563 ] [ 0.931255 0 0.800437 ] [ 0.060122 0.874874 0.948272 ] [ 0.939878 0.874874 0.051728 ] [ 0.939878 0.125126 0.051728 ] [ 0.060122 0.125126 0.948272 ] [ 0.06619 0.753345 0.698524 ] [ 0.93381 0.753345 0.301476 ] [ 0.93381 0.246655 0.301476 ] [ 0.06619 0.246655 0.698524 ] [ 0.061466 0.628183 0.943189 ] [ 0.938534 0.628183 0.056811 ] [ 0.938534 0.371817 0.056811 ] [ 0.061466 0.371817 0.943189 ] [ 0.171616 0.621576 0.858122 ] [ 0.828384 0.621576 0.141878 ] [ 0.828384 0.378424 0.141878 ] [ 0.171616 0.378424 0.858122 ] [ 0.187633 0.865562 0.876251 ] [ 0.812367 0.865562 0.123749 ] [ 0.812367 0.134438 0.123749 ] [ 0.187633 0.134438 0.876251 ] [ 0.198414 0.253934 0.639318 ] [ 0.801586 0.253934 0.360682 ] [ 0.944785 0.881468 0.5596 ] [ 0.055215 0.881468 0.4404 ] [ 0.055215 0.118532 0.4404 ] [ 0.944785 0.118532 0.5596 ] [ 0.941107 0.369537 0.530867 ] [ 0.058893 0.369537 0.469133 ] [ 0.058893 0.630463 0.469133 ] [ 0.941107 0.630463 0.530867 ] [ 0.821624 0.745089 0.886978 ] [ 0.178376 0.745089 0.113022 ] [ 0.178376 0.254911 0.113022 ] [ 0.821624 0.254911 0.886978 ] [ 0.80948 0.88569 0.595764 ] [ 0.19052 0.88569 0.404236 ] [ 0.19052 0.11431 0.404236 ] [ 0.80948 0.11431 0.595764 ] [ 0.808676 0.367932 0.630633 ] [ 0.191324 0.367932 0.369367 ] [ 0.191324 0.632068 0.369367 ] [ 0.808676 0.632068 0.630633 ] [ 0.198414 0.746066 0.639318 ] [ 0.801586 0.746066 0.360682 ] [ 0.432848 0 0.306146 ] [ 0.567152 0 0.693854 ] [ 0.313712 0 0.888984 ] [ 0.686288 0 0.111016 ] [ 0.31628 0 0.385029 ] [ 0.68372 0 0.614971 ] [ 0.705365 0.5 0.656097 ] [ 0.294635 0.5 0.343903 ] [ 0.568745 0.5 0.199563 ] [ 0.431255 0.5 0.800437 ] [ 0.560122 0.374874 0.948272 ] [ 0.439878 0.374874 0.051728 ] [ 0.439878 0.625126 0.051728 ] [ 0.560122 0.625126 0.948272 ] [ 0.56619 0.253345 0.698524 ] [ 0.43381 0.253345 0.301476 ] [ 0.43381 0.746655 0.301476 ] [ 0.56619 0.746655 0.698524 ] [ 0.561466 0.128183 0.943189 ] [ 0.438534 0.128183 0.056811 ] [ 0.438534 0.871817 0.056811 ] [ 0.561466 0.871817 0.943189 ] [ 0.671616 0.121576 0.858122 ] [ 0.328384 0.121576 0.141878 ] [ 0.328384 0.878424 0.141878 ] [ 0.671616 0.878424 0.858122 ] [ 0.687633 0.365562 0.876251 ] [ 0.312367 0.365562 0.123749 ] [ 0.312367 0.634438 0.123749 ] [ 0.687633 0.634438 0.876251 ] [ 0.698414 0.753934 0.639318 ] [ 0.301586 0.753934 0.360682 ] [ 0.444785 0.381468 0.5596 ] [ 0.555215 0.381468 0.4404 ] [ 0.555215 0.618532 0.4404 ] [ 0.444785 0.618532 0.5596 ] [ 0.441107 0.869537 0.530867 ] [ 0.558893 0.869537 0.469133 ] [ 0.558893 0.130463 0.469133 ] [ 0.441107 0.130463 0.530867 ] [ 0.321624 0.245089 0.886978 ] [ 0.678376 0.245089 0.113022 ] [ 0.678376 0.754911 0.113022 ] [ 0.321624 0.754911 0.886978 ] [ 0.30948 0.38569 0.595764 ] [ 0.69052 0.38569 0.404236 ] [ 0.69052 0.61431 0.404236 ] [ 0.30948 0.61431 0.595764 ] [ 0.308676 0.867932 0.630633 ] [ 0.691324 0.867932 0.369367 ] [ 0.691324 0.132068 0.369367 ] [ 0.308676 0.132068 0.630633 ] [ 0.698414 0.246066 0.639318 ] [ 0.301586 0.246066 0.360682 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "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" "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" 20.0530444361 "source-unit" "angstrom" } "b" { "source-value" 11.5438518937 "source-unit" "angstrom" } "c" { "source-value" 10.0361854273 "source-unit" "angstrom" } "beta" { "source-value" 108.97009754 "source-unit" "degree" } }