{ "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" [ [ 0.355349 0.189219 0.450543 ] [ 0.355349 0.310781 0.950543 ] [ 0.644651 0.810781 0.549457 ] [ 0.956374 0.219161 0.500786 ] [ 0.956374 0.280839 0.000786 ] [ 0.043626 0.719161 0.999214 ] [ 0.043626 0.780839 0.499214 ] [ 0.644651 0.689219 0.049457 ] [ 0.185485 0.631533 0.67228 ] [ 0.814515 0.131533 0.82772 ] [ 0.44496 0.072401 0.858828 ] [ 0.215201 0.281455 0.310294 ] [ 0.756802 0.369246 0.918273 ] [ 0.784799 0.718545 0.689706 ] [ 0.243198 0.630754 0.081727 ] [ 0.44496 0.427599 0.358828 ] [ 0.756802 0.130754 0.418273 ] [ 0.215201 0.218545 0.810294 ] [ 0.55504 0.927599 0.141172 ] [ 0.814515 0.368467 0.32772 ] [ 0.784799 0.781455 0.189706 ] [ 0.55504 0.572401 0.641172 ] [ 0.185485 0.868467 0.17228 ] [ 0.243198 0.869246 0.581727 ] [ 0.057511 0.854153 0.088827 ] [ 0.280403 0.75292 0.665422 ] [ 0.475405 0.317266 0.444327 ] [ 0.942489 0.145847 0.911173 ] [ 0.524595 0.817266 0.055673 ] [ 0.280403 0.74708 0.165422 ] [ 0.307422 0.403568 0.290899 ] [ 0.057511 0.645847 0.588827 ] [ 0.475405 0.182734 0.944327 ] [ 0.942489 0.354153 0.411173 ] [ 0.307422 0.096432 0.790899 ] [ 0.524595 0.682734 0.555673 ] [ 0.692578 0.903568 0.209101 ] [ 0.692578 0.596432 0.709101 ] [ 0.719597 0.25292 0.834578 ] [ 0.719597 0.24708 0.334578 ] [ 0.908857 0.958656 0.597715 ] [ 0.091143 0.458656 0.902285 ] [ 0.091143 0.041344 0.402285 ] [ 0.891911 0.160588 0.122715 ] [ 0.731695 0.82357 0.931678 ] [ 0.908857 0.541344 0.097715 ] [ 0.108089 0.839412 0.877285 ] [ 0.268305 0.32357 0.568322 ] [ 0.554933 0.992689 0.638908 ] [ 0.108089 0.660588 0.377285 ] [ 0.891911 0.339412 0.622715 ] [ 0.554933 0.507311 0.138908 ] [ 0.445067 0.492689 0.861092 ] [ 0.445067 0.007311 0.361092 ] [ 0.731695 0.67643 0.431678 ] [ 0.268305 0.17643 0.068322 ] ] } "species" { "source-value" [ "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "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" 10.7575529787 "source-unit" "angstrom" } "b" { "source-value" 9.65667592 "source-unit" "angstrom" } "c" { "source-value" 14.17699965 "source-unit" "angstrom" } "beta" { "source-value" 104.520576896 "source-unit" "degree" } }