{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.87385 0.25 ] [ 0 0.12615 0.75 ] [ 0.301467 0.844904 0.2543 ] [ 0.698533 0.844904 0.2457 ] [ 0.698533 0.155096 0.7457 ] [ 0.301467 0.155096 0.7543 ] [ 0.5 0.37385 0.25 ] [ 0.5 0.62615 0.75 ] [ 0.801467 0.344904 0.2543 ] [ 0.198533 0.344904 0.2457 ] [ 0.198533 0.655096 0.7457 ] [ 0.801467 0.655096 0.7543 ] [ 0.070643 0.810833 0.437803 ] [ 0.929357 0.810833 0.062197 ] [ 0.929357 0.189167 0.562197 ] [ 0.070643 0.189167 0.937803 ] [ 0.326672 0.844293 0.470459 ] [ 0.673328 0.844293 0.029541 ] [ 0.673328 0.155707 0.529541 ] [ 0.326672 0.155707 0.970459 ] [ 0.570643 0.310833 0.437803 ] [ 0.429357 0.310833 0.062197 ] [ 0.429357 0.689167 0.562197 ] [ 0.570643 0.689167 0.937803 ] [ 0.826672 0.344293 0.470459 ] [ 0.173328 0.344293 0.029541 ] [ 0.173328 0.655707 0.529541 ] [ 0.826672 0.655707 0.970459 ] [ 0.994376 0.873655 0.59608 ] [ 0.005624 0.873655 0.90392 ] [ 0.005624 0.126345 0.40392 ] [ 0.994376 0.126345 0.09608 ] [ 0.921056 0.792279 0.546758 ] [ 0.078944 0.792279 0.953242 ] [ 0.078944 0.207721 0.453242 ] [ 0.921056 0.207721 0.046758 ] [ 0.054774 0.789194 0.654215 ] [ 0.945226 0.789194 0.845785 ] [ 0.945226 0.210806 0.345785 ] [ 0.054774 0.210806 0.154215 ] [ 0.95179 0.450747 0.534036 ] [ 0.04821 0.450747 0.965964 ] [ 0.04821 0.549253 0.465964 ] [ 0.95179 0.549253 0.034036 ] [ 0.315134 0.969635 0.546121 ] [ 0.684866 0.969635 0.953879 ] [ 0.684866 0.030365 0.453879 ] [ 0.315134 0.030365 0.046121 ] [ 0.406154 0.916939 0.662236 ] [ 0.593846 0.916939 0.837764 ] [ 0.593846 0.083061 0.337764 ] [ 0.406154 0.083061 0.162236 ] [ 0.754156 0.088953 0.170554 ] [ 0.245844 0.088953 0.329446 ] [ 0.245844 0.911047 0.829446 ] [ 0.754156 0.911047 0.670554 ] [ 0.113675 0.616978 0.116824 ] [ 0.886325 0.616978 0.383176 ] [ 0.886325 0.383022 0.883176 ] [ 0.113675 0.383022 0.616824 ] [ 0.699901 0.116442 0.01345 ] [ 0.300099 0.116442 0.48655 ] [ 0.300099 0.883558 0.98655 ] [ 0.699901 0.883558 0.51345 ] [ 0.494376 0.373655 0.59608 ] [ 0.505624 0.373655 0.90392 ] [ 0.505624 0.626345 0.40392 ] [ 0.494376 0.626345 0.09608 ] [ 0.421056 0.292279 0.546758 ] [ 0.578944 0.292279 0.953242 ] [ 0.578944 0.707721 0.453242 ] [ 0.421056 0.707721 0.046758 ] [ 0.554774 0.289194 0.654215 ] [ 0.445226 0.289194 0.845785 ] [ 0.445226 0.710806 0.345785 ] [ 0.554774 0.710806 0.154215 ] [ 0.45179 0.950747 0.534036 ] [ 0.54821 0.950747 0.965964 ] [ 0.54821 0.049253 0.465964 ] [ 0.45179 0.049253 0.034036 ] [ 0.815134 0.469635 0.546121 ] [ 0.184866 0.469635 0.953879 ] [ 0.184866 0.530365 0.453879 ] [ 0.815134 0.530365 0.046121 ] [ 0.906154 0.416939 0.662236 ] [ 0.093846 0.416939 0.837764 ] [ 0.093846 0.583061 0.337764 ] [ 0.906154 0.583061 0.162236 ] [ 0.254156 0.588953 0.170554 ] [ 0.745844 0.588953 0.329446 ] [ 0.745844 0.411047 0.829446 ] [ 0.254156 0.411047 0.670554 ] [ 0.613675 0.116978 0.116824 ] [ 0.386325 0.116978 0.383176 ] [ 0.386325 0.883022 0.883176 ] [ 0.613675 0.883022 0.616824 ] [ 0.199901 0.616442 0.01345 ] [ 0.800099 0.616442 0.48655 ] [ 0.800099 0.383558 0.98655 ] [ 0.199901 0.383558 0.51345 ] [ 0.002355 0.817276 0.575112 ] [ 0.997645 0.817276 0.924888 ] [ 0.997645 0.182724 0.424888 ] [ 0.002355 0.182724 0.075112 ] [ 0.381579 0.93023 0.56417 ] [ 0.618421 0.93023 0.93583 ] [ 0.618421 0.06977 0.43583 ] [ 0.381579 0.06977 0.06417 ] [ 0.729137 0.198547 0.143591 ] [ 0.270863 0.198547 0.356409 ] [ 0.270863 0.801453 0.856409 ] [ 0.729137 0.801453 0.643591 ] [ 0.697858 0.126214 0.109287 ] [ 0.302142 0.126214 0.390713 ] [ 0.302142 0.873786 0.890713 ] [ 0.697858 0.873786 0.609287 ] [ 0.502355 0.317276 0.575112 ] [ 0.497645 0.317276 0.924888 ] [ 0.497645 0.682724 0.424888 ] [ 0.502355 0.682724 0.075112 ] [ 0.881579 0.43023 0.56417 ] [ 0.118421 0.43023 0.93583 ] [ 0.118421 0.56977 0.43583 ] [ 0.881579 0.56977 0.06417 ] [ 0.229137 0.698547 0.143591 ] [ 0.770863 0.698547 0.356409 ] [ 0.770863 0.301453 0.856409 ] [ 0.229137 0.301453 0.643591 ] [ 0.197858 0.626214 0.109287 ] [ 0.802142 0.626214 0.390713 ] [ 0.802142 0.373786 0.890713 ] [ 0.197858 0.373786 0.609287 ] [ 0 0.394733 0.25 ] [ 0 0.605267 0.75 ] [ 0.157045 0.949194 0.197085 ] [ 0.842955 0.949194 0.302915 ] [ 0.842955 0.050806 0.802915 ] [ 0.157045 0.050806 0.697085 ] [ 0.5 0.894733 0.25 ] [ 0.5 0.105267 0.75 ] [ 0.657045 0.449194 0.197085 ] [ 0.342955 0.449194 0.302915 ] [ 0.342955 0.550806 0.802915 ] [ 0.657045 0.550806 0.697085 ] [ 0.255209 0.756849 0.17191 ] [ 0.744791 0.756849 0.32809 ] [ 0.744791 0.243151 0.82809 ] [ 0.255209 0.243151 0.67191 ] [ 0.755209 0.256849 0.17191 ] [ 0.244791 0.256849 0.32809 ] [ 0.244791 0.743151 0.82809 ] [ 0.755209 0.743151 0.67191 ] [ 0.079073 0.714652 0.421304 ] [ 0.920927 0.714652 0.078696 ] [ 0.920927 0.285348 0.578696 ] [ 0.079073 0.285348 0.921304 ] [ 0.206983 0.833044 0.534086 ] [ 0.793017 0.833044 0.965914 ] [ 0.793017 0.166956 0.465914 ] [ 0.206983 0.166956 0.034086 ] [ 0.579073 0.214652 0.421304 ] [ 0.420927 0.214652 0.078696 ] [ 0.420927 0.785348 0.578696 ] [ 0.579073 0.785348 0.921304 ] [ 0.706983 0.333044 0.534086 ] [ 0.293017 0.333044 0.965914 ] [ 0.293017 0.666956 0.465914 ] [ 0.706983 0.666956 0.034086 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "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" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "N" "N" "N" "N" "N" "N" "N" "N" "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" 12.5822061704 "source-unit" "angstrom" } "b" { "source-value" 18.8163409397 "source-unit" "angstrom" } "c" { "source-value" 11.2574941623 "source-unit" "angstrom" } "beta" { "source-value" 105.112110746 "source-unit" "degree" } }