{ "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" [ [ 0.256047 0.642825 0.762586 ] [ 0.246854 0.607371 0.25679 ] [ 0.743953 0.357175 0.237414 ] [ 0.753146 0.392629 0.74321 ] [ 0.756047 0.857175 0.762586 ] [ 0.243953 0.142825 0.237414 ] [ 0.253146 0.107371 0.74321 ] [ 0.746854 0.892629 0.25679 ] [ 0.237919 0.997962 0.051199 ] [ 0.268832 0.749017 0.448092 ] [ 0.231168 0.249017 0.551908 ] [ 0.762081 0.002038 0.948801 ] [ 0.768832 0.750983 0.448092 ] [ 0.262081 0.497962 0.948801 ] [ 0.737919 0.502038 0.051199 ] [ 0.731168 0.250983 0.551908 ] [ 0.886366 0.39118 0.646489 ] [ 0.132076 0.700465 0.134394 ] [ 0.111669 0.639065 0.845841 ] [ 0.84845 0.451227 0.366179 ] [ 0.138697 0.400032 0.88407 ] [ 0.65155 0.951227 0.633821 ] [ 0.905576 0.666064 0.51855 ] [ 0.354968 0.349165 0.604239 ] [ 0.634911 0.471307 0.606299 ] [ 0.809732 0.227667 0.331842 ] [ 0.632076 0.799535 0.134394 ] [ 0.365089 0.528693 0.393701 ] [ 0.594424 0.166064 0.48145 ] [ 0.361805 0.724051 0.904433 ] [ 0.113634 0.60882 0.353511 ] [ 0.607194 0.590774 0.976472 ] [ 0.145032 0.849165 0.395761 ] [ 0.107194 0.909226 0.976472 ] [ 0.638195 0.275949 0.095567 ] [ 0.611069 0.372654 0.821139 ] [ 0.861303 0.599968 0.11593 ] [ 0.15155 0.548773 0.633821 ] [ 0.111069 0.127346 0.821139 ] [ 0.386366 0.10882 0.646489 ] [ 0.611669 0.860935 0.845841 ] [ 0.888931 0.872654 0.178861 ] [ 0.645032 0.650835 0.395761 ] [ 0.367924 0.200465 0.865606 ] [ 0.405576 0.833936 0.51855 ] [ 0.190268 0.772333 0.668158 ] [ 0.34845 0.048773 0.366179 ] [ 0.388931 0.627346 0.178861 ] [ 0.392806 0.409226 0.023528 ] [ 0.861805 0.775949 0.904433 ] [ 0.309732 0.272333 0.331842 ] [ 0.408429 0.624814 0.698993 ] [ 0.638697 0.099968 0.88407 ] [ 0.867924 0.299535 0.865606 ] [ 0.892806 0.090774 0.023528 ] [ 0.888331 0.360935 0.154159 ] [ 0.388331 0.139065 0.154159 ] [ 0.134911 0.028693 0.606299 ] [ 0.176916 0.477098 0.166531 ] [ 0.865089 0.971307 0.393701 ] [ 0.094424 0.333936 0.48145 ] [ 0.690268 0.727667 0.668158 ] [ 0.138195 0.224051 0.095567 ] [ 0.908429 0.875186 0.698993 ] [ 0.823084 0.522902 0.833469 ] [ 0.676916 0.022902 0.166531 ] [ 0.591571 0.375186 0.301007 ] [ 0.323084 0.977098 0.833469 ] [ 0.613634 0.89118 0.353511 ] [ 0.091571 0.124814 0.301007 ] [ 0.854968 0.150835 0.604239 ] [ 0.361303 0.900032 0.11593 ] [ 0.307843 0.725671 0.340738 ] [ 0.807843 0.774329 0.340738 ] [ 0.686986 0.474998 0.150778 ] [ 0.192157 0.225671 0.659262 ] [ 0.313014 0.525002 0.849222 ] [ 0.692157 0.274329 0.659262 ] [ 0.813014 0.974998 0.849222 ] [ 0.186986 0.025002 0.150778 ] ] } "species" { "source-value" [ "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "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" "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" "Cl" "Cl" "Cl" "Cl" "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" 12.8660408339 "source-unit" "angstrom" } "b" { "source-value" 15.2115428 "source-unit" "angstrom" } "c" { "source-value" 13.6904981785 "source-unit" "angstrom" } "beta" { "source-value" 105.985289485 "source-unit" "degree" } }