{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pccn" } "basis-atom-coordinates" { "source-value" [ [ 0.40278 0.361295 0.833608 ] [ 0.09722 0.361295 0.666392 ] [ 0.90278 0.138705 0.166391 ] [ 0.59722 0.138705 0.333608 ] [ 0.59722 0.638705 0.166391 ] [ 0.90278 0.638705 0.333608 ] [ 0.09722 0.861295 0.833608 ] [ 0.40278 0.861295 0.666392 ] [ 0.774889 0.661316 0.555864 ] [ 0.725111 0.661316 0.944136 ] [ 0.274889 0.838684 0.444136 ] [ 0.225111 0.838684 0.055864 ] [ 0.225111 0.338684 0.444136 ] [ 0.274889 0.338684 0.055864 ] [ 0.725111 0.161316 0.555864 ] [ 0.774889 0.161316 0.944136 ] [ 0.75 0.656783 0.75 ] [ 0.25 0.843217 0.25 ] [ 0.25 0.343217 0.25 ] [ 0.75 0.156783 0.75 ] [ 0.401376 0.947592 0.927982 ] [ 0.098624 0.947592 0.572018 ] [ 0.901376 0.552408 0.072018 ] [ 0.598624 0.552408 0.427982 ] [ 0.598624 0.052408 0.072018 ] [ 0.901376 0.052408 0.427982 ] [ 0.098624 0.447592 0.927982 ] [ 0.401376 0.447592 0.572018 ] [ 0.40914 0.149495 0.712937 ] [ 0.09086 0.149495 0.787063 ] [ 0.90914 0.350505 0.287063 ] [ 0.59086 0.350505 0.212937 ] [ 0.59086 0.850505 0.287063 ] [ 0.90914 0.850505 0.212937 ] [ 0.09086 0.649495 0.712937 ] [ 0.40914 0.649495 0.787063 ] [ 0.437795 0.076522 0.777472 ] [ 0.062205 0.076522 0.722528 ] [ 0.937795 0.423478 0.222528 ] [ 0.562205 0.423478 0.277472 ] [ 0.562205 0.923478 0.222528 ] [ 0.937795 0.923478 0.277472 ] [ 0.062205 0.576522 0.777472 ] [ 0.437795 0.576522 0.722528 ] [ 0.237882 0.11321 0.927901 ] [ 0.262118 0.11321 0.572099 ] [ 0.737882 0.38679 0.072099 ] [ 0.762118 0.38679 0.427901 ] [ 0.762118 0.88679 0.072099 ] [ 0.737882 0.88679 0.427901 ] [ 0.262118 0.61321 0.927901 ] [ 0.237882 0.61321 0.572099 ] [ 0.630754 0.907666 0.838322 ] [ 0.869246 0.907666 0.661678 ] [ 0.130754 0.592334 0.161678 ] [ 0.369246 0.592334 0.338322 ] [ 0.369246 0.092334 0.161678 ] [ 0.130754 0.092334 0.338322 ] [ 0.869246 0.407666 0.838322 ] [ 0.630754 0.407666 0.661678 ] [ 0.407075 0.176642 0.923819 ] [ 0.092925 0.176642 0.576181 ] [ 0.907075 0.323358 0.076181 ] [ 0.592925 0.323358 0.423819 ] [ 0.592925 0.823358 0.076181 ] [ 0.907075 0.823358 0.423819 ] [ 0.092925 0.676642 0.923819 ] [ 0.407075 0.676642 0.576181 ] [ 0.124294 0.154769 0.979172 ] [ 0.375706 0.154769 0.520828 ] [ 0.624294 0.345231 0.020828 ] [ 0.875706 0.345231 0.479172 ] [ 0.875706 0.845231 0.020828 ] [ 0.624294 0.845231 0.479172 ] [ 0.375706 0.654769 0.979172 ] [ 0.124294 0.654769 0.520828 ] [ 0.144296 0.109545 0.866695 ] [ 0.355704 0.109545 0.633305 ] [ 0.644296 0.390455 0.133305 ] [ 0.855704 0.390455 0.366695 ] [ 0.855704 0.890455 0.133305 ] [ 0.644296 0.890455 0.366695 ] [ 0.355704 0.609545 0.866695 ] [ 0.144296 0.609545 0.633305 ] [ 0.279009 0.972491 0.944581 ] [ 0.220991 0.972491 0.555419 ] [ 0.779009 0.527509 0.055419 ] [ 0.720991 0.527509 0.444581 ] [ 0.720991 0.027509 0.055419 ] [ 0.779009 0.027509 0.444581 ] [ 0.220991 0.472491 0.944581 ] [ 0.279009 0.472491 0.555419 ] [ 0.731935 0.792768 0.824336 ] [ 0.768065 0.792768 0.675664 ] [ 0.231935 0.707232 0.175664 ] [ 0.268065 0.707232 0.324336 ] [ 0.268065 0.207232 0.175664 ] [ 0.231935 0.207232 0.324336 ] [ 0.768065 0.292768 0.824336 ] [ 0.731935 0.292768 0.675664 ] [ 0.748321 0.01441 0.824187 ] [ 0.751679 0.01441 0.675813 ] [ 0.248321 0.48559 0.175813 ] [ 0.251679 0.48559 0.324187 ] [ 0.251679 0.98559 0.175813 ] [ 0.248321 0.98559 0.324187 ] [ 0.751679 0.51441 0.824187 ] [ 0.748321 0.51441 0.675813 ] [ 0.588216 0.906951 0.906961 ] [ 0.911784 0.906951 0.593039 ] [ 0.088216 0.593049 0.093039 ] [ 0.411784 0.593049 0.406961 ] [ 0.411784 0.093049 0.093039 ] [ 0.088216 0.093049 0.406961 ] [ 0.911784 0.406951 0.906961 ] [ 0.588216 0.406951 0.593039 ] [ 0.4671 0.915288 0.799932 ] [ 0.0329 0.915288 0.700068 ] [ 0.9671 0.584712 0.200068 ] [ 0.5329 0.584712 0.299932 ] [ 0.5329 0.084712 0.200068 ] [ 0.9671 0.084712 0.299932 ] [ 0.0329 0.415288 0.799932 ] [ 0.4671 0.415288 0.700068 ] [ 0.458647 0.156075 0.756094 ] [ 0.041353 0.156075 0.743906 ] [ 0.958647 0.343925 0.243906 ] [ 0.541353 0.343925 0.256094 ] [ 0.541353 0.843925 0.243906 ] [ 0.958647 0.843925 0.256094 ] [ 0.041353 0.656075 0.756094 ] [ 0.458647 0.656075 0.743906 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Mn" "Mn" "Mn" "Mn" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "S" "S" "S" "S" "S" "S" "S" "S" "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" "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" 7.60652679 "source-unit" "angstrom" } "b" { "source-value" 10.92753782 "source-unit" "angstrom" } "c" { "source-value" 21.19026174 "source-unit" "angstrom" } }