{ "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" [ [ 0.33524 0.771495 0.830955 ] [ 0.16476 0.271495 0.669045 ] [ 0.66476 0.228505 0.169045 ] [ 0.83524 0.728505 0.330955 ] [ 0.390114 0.80022 0.746863 ] [ 0.109886 0.30022 0.753137 ] [ 0.609886 0.19978 0.253137 ] [ 0.890114 0.69978 0.246863 ] [ 0.339484 0.697292 0.648078 ] [ 0.160516 0.197292 0.851922 ] [ 0.660516 0.302708 0.351922 ] [ 0.839484 0.802708 0.148078 ] [ 0.18481 0.671654 0.579141 ] [ 0.31519 0.171654 0.920859 ] [ 0.81519 0.328346 0.420859 ] [ 0.68481 0.828346 0.079141 ] [ 0.110885 0.75247 0.622679 ] [ 0.389115 0.25247 0.877321 ] [ 0.889115 0.24753 0.377321 ] [ 0.610885 0.74753 0.122679 ] [ 0.181808 0.744167 0.763011 ] [ 0.318192 0.244167 0.736989 ] [ 0.818192 0.255833 0.236989 ] [ 0.681808 0.755833 0.263011 ] [ 0.390946 0.667687 0.785485 ] [ 0.109054 0.167687 0.714515 ] [ 0.609054 0.332313 0.214515 ] [ 0.890946 0.832313 0.285485 ] [ 0.279832 0.595377 0.685616 ] [ 0.220168 0.095377 0.814384 ] [ 0.720168 0.404623 0.314384 ] [ 0.779832 0.904623 0.185616 ] [ 0.156435 0.627195 0.680327 ] [ 0.343565 0.127195 0.819673 ] [ 0.843565 0.372805 0.319673 ] [ 0.656435 0.872805 0.180327 ] [ 0.277932 0.641403 0.800572 ] [ 0.222068 0.141403 0.699428 ] [ 0.722068 0.358597 0.199428 ] [ 0.777932 0.858597 0.300572 ] [ 0.168452 0.853948 0.166953 ] [ 0.331548 0.353948 0.333047 ] [ 0.831548 0.146052 0.833047 ] [ 0.668452 0.646052 0.666953 ] [ 0.24758 0.830247 0.105351 ] [ 0.25242 0.330247 0.394649 ] [ 0.75242 0.169753 0.894649 ] [ 0.74758 0.669753 0.605351 ] [ 0.348547 0.931462 0.157255 ] [ 0.151453 0.431462 0.342745 ] [ 0.651453 0.068538 0.842745 ] [ 0.848547 0.568538 0.657255 ] [ 0.42446 0.947787 0.312305 ] [ 0.07554 0.447787 0.187695 ] [ 0.57554 0.052213 0.687695 ] [ 0.92446 0.552213 0.812305 ] [ 0.384388 0.862074 0.38565 ] [ 0.115612 0.362074 0.11435 ] [ 0.615612 0.137926 0.61435 ] [ 0.884388 0.637926 0.88565 ] [ 0.243226 0.872813 0.321438 ] [ 0.256774 0.372813 0.178562 ] [ 0.756774 0.127187 0.678562 ] [ 0.743226 0.627187 0.821438 ] [ 0.211911 0.962 0.113812 ] [ 0.288089 0.462 0.386188 ] [ 0.788089 0.038 0.886188 ] [ 0.711911 0.538 0.613812 ] [ 0.316675 0.028509 0.2256 ] [ 0.183325 0.528509 0.2744 ] [ 0.683325 0.971491 0.7744 ] [ 0.816675 0.471491 0.7256 ] [ 0.327725 0.989148 0.349048 ] [ 0.172275 0.489148 0.150952 ] [ 0.672275 0.010852 0.650952 ] [ 0.827725 0.510852 0.849048 ] [ 0.20333 0.980548 0.230857 ] [ 0.29667 0.480548 0.269143 ] [ 0.79667 0.019452 0.769143 ] [ 0.70333 0.519452 0.730857 ] [ 0.321303 0.854775 0.76716 ] [ 0.178697 0.354775 0.73284 ] [ 0.678697 0.145225 0.23284 ] [ 0.821303 0.645225 0.26716 ] [ 0.324662 0.803982 0.641856 ] [ 0.175338 0.303982 0.858144 ] [ 0.675338 0.196018 0.358144 ] [ 0.824662 0.696018 0.141856 ] [ 0.165206 0.7776 0.572034 ] [ 0.334794 0.2776 0.927966 ] [ 0.834794 0.2224 0.427966 ] [ 0.665206 0.7224 0.072034 ] [ 0.162727 0.827384 0.698171 ] [ 0.337273 0.327384 0.801829 ] [ 0.837273 0.172616 0.301829 ] [ 0.662727 0.672616 0.198171 ] [ 0.374306 0.810097 0.917245 ] [ 0.125694 0.310097 0.582755 ] [ 0.625694 0.189903 0.082755 ] [ 0.874306 0.689903 0.417245 ] [ 0.462139 0.859999 0.765806 ] [ 0.037861 0.359999 0.734194 ] [ 0.537861 0.140001 0.234194 ] [ 0.962139 0.640001 0.265806 ] [ 0.382568 0.679126 0.597285 ] [ 0.117432 0.179126 0.902715 ] [ 0.617432 0.320874 0.402715 ] [ 0.882568 0.820874 0.097285 ] [ 0.142851 0.640524 0.48995 ] [ 0.357149 0.140524 0.01005 ] [ 0.857149 0.359476 0.51005 ] [ 0.642851 0.859476 0.98995 ] [ 0.022676 0.785472 0.569933 ] [ 0.477324 0.285472 0.930067 ] [ 0.977324 0.214528 0.430067 ] [ 0.522676 0.714528 0.069933 ] [ 0.138953 0.766638 0.813221 ] [ 0.361047 0.266638 0.686779 ] [ 0.861047 0.233362 0.186779 ] [ 0.638953 0.733362 0.313221 ] [ 0.472592 0.621596 0.839804 ] [ 0.027408 0.121596 0.660196 ] [ 0.527408 0.378404 0.160196 ] [ 0.972592 0.878404 0.339804 ] [ 0.293447 0.505067 0.664561 ] [ 0.206553 0.005067 0.835439 ] [ 0.706553 0.494933 0.335439 ] [ 0.195564 0.847342 0.366206 ] [ 0.793447 0.994933 0.164561 ] [ 0.404541 0.056773 0.829667 ] [ 0.904541 0.443227 0.329667 ] [ 0.595459 0.943227 0.170333 ] [ 0.230859 0.771163 0.173853 ] [ 0.269141 0.271163 0.326147 ] [ 0.769141 0.228837 0.826147 ] [ 0.730859 0.728837 0.673853 ] [ 0.353916 0.824194 0.166087 ] [ 0.146084 0.324194 0.333913 ] [ 0.646084 0.175806 0.833913 ] [ 0.853916 0.675806 0.666087 ] [ 0.429594 0.840771 0.325486 ] [ 0.070406 0.340771 0.174514 ] [ 0.570406 0.159229 0.674514 ] [ 0.929594 0.659229 0.825486 ] [ 0.306298 0.789245 0.333552 ] [ 0.193702 0.289245 0.166448 ] [ 0.693702 0.210755 0.666448 ] [ 0.806298 0.710755 0.833552 ] [ 0.081181 0.816592 0.129288 ] [ 0.418819 0.316592 0.370712 ] [ 0.918819 0.183408 0.870712 ] [ 0.581181 0.683408 0.629288 ] [ 0.224599 0.774694 0.030005 ] [ 0.275401 0.274694 0.469995 ] [ 0.775401 0.225306 0.969995 ] [ 0.724599 0.725306 0.530005 ] [ 0.396272 0.953482 0.111788 ] [ 0.103728 0.453482 0.388212 ] [ 0.603728 0.046518 0.888212 ] [ 0.896272 0.546518 0.611788 ] [ 0.514894 0.976545 0.352014 ] [ 0.985106 0.476545 0.147986 ] [ 0.485106 0.023455 0.647986 ] [ 0.014894 0.523455 0.852014 ] [ 0.441027 0.825093 0.470969 ] [ 0.058973 0.325093 0.029031 ] [ 0.558973 0.174907 0.529031 ] [ 0.941027 0.674907 0.970969 ] [ 0.841986 0.444115 0.914265 ] [ 0.658014 0.944115 0.585735 ] [ 0.158014 0.555885 0.085735 ] [ 0.341986 0.055885 0.414265 ] [ 0.838162 0.380024 0.715837 ] [ 0.661838 0.880024 0.784163 ] [ 0.161838 0.619976 0.284163 ] [ 0.338162 0.119976 0.215837 ] [ 0.655052 0.487917 0.536131 ] [ 0.844948 0.987917 0.963869 ] [ 0.344948 0.512083 0.463869 ] [ 0.155052 0.012083 0.036131 ] [ 0.695564 0.652658 0.866206 ] [ 0.804436 0.152658 0.633794 ] [ 0.304436 0.347342 0.133794 ] [ 0.095459 0.556773 0.670333 ] [ 0.301816 0.541733 0.93601 ] [ 0.198184 0.041733 0.56399 ] [ 0.698184 0.458267 0.06399 ] [ 0.801816 0.958267 0.43601 ] [ 0.071 0.079916 0.218298 ] [ 0.429 0.579916 0.281702 ] [ 0.929 0.920084 0.781702 ] [ 0.571 0.420084 0.718298 ] ] } "species" { "source-value" [ "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 14.3902835135 "source-unit" "angstrom" } "b" { "source-value" 12.3192641 "source-unit" "angstrom" } "c" { "source-value" 14.4789734704 "source-unit" "angstrom" } "beta" { "source-value" 119.163245619 "source-unit" "degree" } }