{ "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" [ [ 0.245022 0.250238 0.487826 ] [ 0.254978 0.750238 0.012174 ] [ 0.754978 0.749762 0.512174 ] [ 0.745022 0.249762 0.987826 ] [ 0.309208 0.729773 0.717406 ] [ 0.190792 0.229773 0.782594 ] [ 0.690792 0.270227 0.282594 ] [ 0.809208 0.770227 0.217406 ] [ 0.572088 0.427174 0.727379 ] [ 0.927912 0.927174 0.772621 ] [ 0.427912 0.572826 0.272621 ] [ 0.072088 0.072826 0.227379 ] [ 0.520532 0.719009 0.814889 ] [ 0.979468 0.219009 0.685111 ] [ 0.479468 0.280991 0.185111 ] [ 0.020532 0.780991 0.314889 ] [ 0.549233 0.867254 0.735045 ] [ 0.950767 0.367254 0.764955 ] [ 0.450767 0.132746 0.264955 ] [ 0.049233 0.632746 0.235045 ] [ 0.13434 0.741771 0.602413 ] [ 0.36566 0.241771 0.897587 ] [ 0.86566 0.258229 0.397587 ] [ 0.63434 0.758229 0.102413 ] [ 0.612316 0.252976 0.611931 ] [ 0.887684 0.752976 0.888069 ] [ 0.387684 0.747024 0.388069 ] [ 0.112316 0.247024 0.111931 ] [ 0.239698 0.90022 0.564063 ] [ 0.260302 0.40022 0.935937 ] [ 0.760302 0.09978 0.435937 ] [ 0.739698 0.59978 0.064063 ] [ 0.132617 0.466746 0.576381 ] [ 0.367383 0.966746 0.923619 ] [ 0.867383 0.533254 0.423619 ] [ 0.632617 0.033254 0.076381 ] [ 0.978425 0.851657 0.592491 ] [ 0.521575 0.351657 0.907509 ] [ 0.021575 0.148343 0.407509 ] [ 0.478425 0.648343 0.092491 ] [ 0.193153 0.751245 0.700498 ] [ 0.306847 0.251245 0.799502 ] [ 0.806847 0.248755 0.299502 ] [ 0.693153 0.748755 0.200498 ] [ 0.638213 0.976668 0.596804 ] [ 0.861787 0.476668 0.903196 ] [ 0.361787 0.023332 0.403196 ] [ 0.138213 0.523332 0.096804 ] [ 0.739887 0.420366 0.597867 ] [ 0.760113 0.920366 0.902133 ] [ 0.260113 0.579634 0.402133 ] [ 0.239887 0.079634 0.097867 ] [ 0.461931 0.3525 0.570558 ] [ 0.038069 0.8525 0.929442 ] [ 0.538069 0.6475 0.429442 ] [ 0.961931 0.1475 0.070558 ] [ 0.614361 0.255251 0.710279 ] [ 0.885639 0.755251 0.789721 ] [ 0.385639 0.744749 0.289721 ] [ 0.114361 0.244749 0.210279 ] [ 0.499442 0.711716 0.753168 ] [ 0.000558 0.211716 0.746832 ] [ 0.500558 0.288284 0.246832 ] [ 0.999442 0.788284 0.253168 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "S" "S" "S" "S" "S" "S" "S" "S" "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" 8.86206872441 "source-unit" "angstrom" } "b" { "source-value" 5.12911947 "source-unit" "angstrom" } "c" { "source-value" 16.2132808821 "source-unit" "angstrom" } "beta" { "source-value" 101.370890557 "source-unit" "degree" } }