{ "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" [ [ 0.60705 0.228319 0.142911 ] [ 0.637332 0.828152 0.164304 ] [ 0.108429 0.070039 0.294391 ] [ 0.126564 0.577374 0.084059 ] [ 0.881584 0.519981 0.775811 ] [ 0.114659 0.177154 0.216473 ] [ 0.626564 0.922626 0.084059 ] [ 0.89295 0.728319 0.857089 ] [ 0.876283 0.027344 0.845156 ] [ 0.362668 0.171848 0.835696 ] [ 0.862668 0.328152 0.835696 ] [ 0.875899 0.219961 0.76181 ] [ 0.376283 0.472656 0.845156 ] [ 0.885341 0.822846 0.783527 ] [ 0.623717 0.527344 0.154844 ] [ 0.608429 0.429961 0.294391 ] [ 0.39295 0.771681 0.857089 ] [ 0.618416 0.019981 0.224189 ] [ 0.391571 0.570039 0.705609 ] [ 0.118416 0.480019 0.224189 ] [ 0.10705 0.271681 0.142911 ] [ 0.614659 0.322846 0.216473 ] [ 0.399405 0.869767 0.708498 ] [ 0.600595 0.130233 0.291502 ] [ 0.373436 0.077374 0.915941 ] [ 0.872106 0.12103 0.910011 ] [ 0.100595 0.369767 0.291502 ] [ 0.127894 0.87897 0.089989 ] [ 0.124101 0.780039 0.23819 ] [ 0.385341 0.677154 0.783527 ] [ 0.627894 0.62103 0.089989 ] [ 0.899405 0.630233 0.708498 ] [ 0.375899 0.280039 0.76181 ] [ 0.873436 0.422626 0.915941 ] [ 0.123717 0.972656 0.154844 ] [ 0.372106 0.37897 0.910011 ] [ 0.381584 0.980019 0.775811 ] [ 0.891571 0.929961 0.705609 ] [ 0.137332 0.671848 0.164304 ] [ 0.624101 0.719961 0.23819 ] [ 0.280313 0.015097 0.979632 ] [ 0.287213 0.714464 0.980256 ] [ 0.782847 0.88676 0.858623 ] [ 0.238428 0.736349 0.087571 ] [ 0.780313 0.484903 0.979632 ] [ 0.730991 0.563849 0.956959 ] [ 0.732587 0.68377 0.033181 ] [ 0.782235 0.585966 0.853626 ] [ 0.219687 0.515097 0.020368 ] [ 0.761572 0.263651 0.912429 ] [ 0.764472 0.364982 0.032217 ] [ 0.217153 0.11324 0.141377 ] [ 0.261572 0.236349 0.912429 ] [ 0.717153 0.38676 0.141377 ] [ 0.279692 0.534195 0.905971 ] [ 0.712787 0.285536 0.019744 ] [ 0.738428 0.763651 0.087571 ] [ 0.710325 0.165668 0.084173 ] [ 0.282847 0.61324 0.858623 ] [ 0.264472 0.135018 0.032217 ] [ 0.230991 0.936151 0.956959 ] [ 0.717765 0.085966 0.146374 ] [ 0.220308 0.034195 0.094029 ] [ 0.767413 0.18377 0.966819 ] [ 0.779692 0.965805 0.905971 ] [ 0.217765 0.414034 0.146374 ] [ 0.719687 0.984903 0.020368 ] [ 0.267413 0.31623 0.966819 ] [ 0.289675 0.834332 0.915827 ] [ 0.720308 0.465805 0.094029 ] [ 0.787213 0.785536 0.980256 ] [ 0.789675 0.665668 0.915827 ] [ 0.735528 0.864982 0.967783 ] [ 0.269009 0.436151 0.043041 ] [ 0.235528 0.635018 0.967783 ] [ 0.212787 0.214464 0.019744 ] [ 0.282235 0.914034 0.853626 ] [ 0.210325 0.334332 0.084173 ] [ 0.769009 0.063849 0.043041 ] [ 0.232587 0.81623 0.033181 ] [ 0.000084 0.691711 0.523295 ] [ 0.023682 0.920521 0.357689 ] [ 0.999916 0.308289 0.476705 ] [ 0.523682 0.579479 0.357689 ] [ 0.522702 0.961903 0.414695 ] [ 0.004027 0.230853 0.409806 ] [ 0.499916 0.191711 0.476705 ] [ 0.976318 0.079479 0.642311 ] [ 0.523632 0.657371 0.421962 ] [ 0.977298 0.461903 0.585305 ] [ 0 0 0.5 ] [ 0.526157 0.882617 0.35785 ] [ 0.976368 0.157371 0.578038 ] [ 0.473843 0.117383 0.64215 ] [ 0.476318 0.420521 0.642311 ] [ 0.504027 0.269147 0.409806 ] [ 0.477298 0.038097 0.585305 ] [ 0.023632 0.842629 0.421962 ] [ 0.995973 0.769147 0.590194 ] [ 0.500084 0.808289 0.523295 ] [ 0.495973 0.730853 0.590194 ] [ 0.476368 0.342629 0.578038 ] [ 0.973843 0.382617 0.64215 ] [ 0.5 0.5 0.5 ] [ 0.026157 0.617383 0.35785 ] [ 0.022702 0.538097 0.414695 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.94968457411 "source-unit" "angstrom" } "b" { "source-value" 43.17939703 "source-unit" "angstrom" } "c" { "source-value" 7.82178726757 "source-unit" "angstrom" } "beta" { "source-value" 104.238997519 "source-unit" "degree" } }