{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.871845 0 0.25498 ] [ 0 0.857152 0.5 ] [ 0.253467 0.119136 0.009531 ] [ 0.746533 0.119136 0.990469 ] [ 0.128155 0 0.74502 ] [ 0.620788 0.243023 0.747205 ] [ 0.252927 0 0.499672 ] [ 0.253467 0.880864 0.009531 ] [ 0.746533 0.880864 0.990469 ] [ 0.879212 0.256977 0.252795 ] [ 0.381194 0 0.254771 ] [ 0.879212 0.743023 0.252795 ] [ 0.5 0 0 ] [ 0 0.262799 0 ] [ 0 0.737201 0 ] [ 0.5 0.113547 0.5 ] [ 0.5 0.886453 0.5 ] [ 0 0.142848 0.5 ] [ 0.618806 0 0.745229 ] [ 0.620788 0.756977 0.747205 ] [ 0.747073 0 0.500328 ] [ 0.371845 0.5 0.25498 ] [ 0.5 0.357152 0.5 ] [ 0.753467 0.619136 0.009531 ] [ 0.246533 0.619136 0.990469 ] [ 0.628155 0.5 0.74502 ] [ 0.120788 0.743023 0.747205 ] [ 0.752927 0.5 0.499672 ] [ 0.753467 0.380864 0.009531 ] [ 0.246533 0.380864 0.990469 ] [ 0.379212 0.756977 0.252795 ] [ 0.881194 0.5 0.254771 ] [ 0.379212 0.243023 0.252795 ] [ 0 0.5 0 ] [ 0.5 0.762799 0 ] [ 0.5 0.237201 0 ] [ 0 0.613547 0.5 ] [ 0 0.386453 0.5 ] [ 0.5 0.642848 0.5 ] [ 0.118806 0.5 0.745229 ] [ 0.120788 0.256977 0.747205 ] [ 0.247073 0.5 0.500328 ] [ 0 0 0 ] [ 0.125166 0.128017 0.244741 ] [ 0.125166 0.871983 0.244741 ] [ 0.75 0.25 0.5 ] [ 0.75 0.75 0.5 ] [ 0.877708 0.373576 0.761115 ] [ 0.877708 0.626424 0.761115 ] [ 0.874834 0.128017 0.755259 ] [ 0.874834 0.871983 0.755259 ] [ 0.622292 0.126424 0.238885 ] [ 0.622292 0.873576 0.238885 ] [ 0.5 0.5 0 ] [ 0.625166 0.628017 0.244741 ] [ 0.625166 0.371983 0.244741 ] [ 0.25 0.75 0.5 ] [ 0.25 0.25 0.5 ] [ 0.377708 0.873576 0.761115 ] [ 0.377708 0.126424 0.761115 ] [ 0.374834 0.628017 0.755259 ] [ 0.374834 0.371983 0.755259 ] [ 0.122292 0.626424 0.238885 ] [ 0.122292 0.373576 0.238885 ] [ 0.935805 0 0.635276 ] [ 0.061496 0.119206 0.894273 ] [ 0.061496 0.880794 0.894273 ] [ 0.064195 0 0.364724 ] [ 0.689746 0.251256 0.124786 ] [ 0.689746 0.748744 0.124786 ] [ 0.180627 0 0.128576 ] [ 0.187349 0.869484 0.597271 ] [ 0.187349 0.130516 0.597271 ] [ 0.811852 0.369167 0.395816 ] [ 0.812651 0.869484 0.402729 ] [ 0.812651 0.130516 0.402729 ] [ 0.811852 0.630833 0.395816 ] [ 0.810254 0.248744 0.875214 ] [ 0.810254 0.751256 0.875214 ] [ 0.317414 0 0.85756 ] [ 0.933544 0.250144 0.625963 ] [ 0.434512 0 0.628889 ] [ 0.933544 0.749856 0.625963 ] [ 0.932488 0.373224 0.100285 ] [ 0.938504 0.119206 0.105727 ] [ 0.938504 0.880794 0.105727 ] [ 0.932488 0.626776 0.100285 ] [ 0.567512 0.126776 0.899715 ] [ 0.567512 0.873224 0.899715 ] [ 0.565488 0 0.371111 ] [ 0.066456 0.749856 0.374037 ] [ 0.066456 0.250144 0.374037 ] [ 0.682586 0 0.14244 ] [ 0.688148 0.130833 0.604184 ] [ 0.688148 0.869167 0.604184 ] [ 0.819373 0 0.871424 ] [ 0.435805 0.5 0.635276 ] [ 0.561496 0.619206 0.894273 ] [ 0.561496 0.380794 0.894273 ] [ 0.564195 0.5 0.364724 ] [ 0.189746 0.751256 0.124786 ] [ 0.189746 0.248744 0.124786 ] [ 0.680627 0.5 0.128576 ] [ 0.687349 0.369484 0.597271 ] [ 0.687349 0.630516 0.597271 ] [ 0.311852 0.869167 0.395816 ] [ 0.312651 0.369484 0.402729 ] [ 0.312651 0.630516 0.402729 ] [ 0.311852 0.130833 0.395816 ] [ 0.310254 0.748744 0.875214 ] [ 0.310254 0.251256 0.875214 ] [ 0.817414 0.5 0.85756 ] [ 0.433544 0.750144 0.625963 ] [ 0.934512 0.5 0.628889 ] [ 0.433544 0.249856 0.625963 ] [ 0.432488 0.873224 0.100285 ] [ 0.438504 0.619206 0.105727 ] [ 0.438504 0.380794 0.105727 ] [ 0.432488 0.126776 0.100285 ] [ 0.067512 0.626776 0.899715 ] [ 0.067512 0.373224 0.899715 ] [ 0.065488 0.5 0.371111 ] [ 0.566456 0.249856 0.374037 ] [ 0.566456 0.750144 0.374037 ] [ 0.182586 0.5 0.14244 ] [ 0.188148 0.630833 0.604184 ] [ 0.188148 0.369167 0.604184 ] [ 0.319373 0.5 0.871424 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "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" 20.37393278 "source-unit" "angstrom" } "b" { "source-value" 12.22024618 "source-unit" "angstrom" } "c" { "source-value" 5.25932132 "source-unit" "angstrom" } "beta" { "source-value" 99.13498401 "source-unit" "degree" } }