diff --git a/data/ncplugin-MagScat_O2_sg223_SolidOxygen-gamma_mag.ncmat b/data/ncplugin-MagScat_O2_sg223_SolidOxygen-gamma_mag.ncmat new file mode 100644 index 0000000..0061a54 --- /dev/null +++ b/data/ncplugin-MagScat_O2_sg223_SolidOxygen-gamma_mag.ncmat @@ -0,0 +1,38 @@ +NCMAT v5 +# +# Gamma phase of solid oxygen (gamma-O2) +# +# Crystal structure was converted from the cif file of the entry 0015160 in the AMCSD. +# Additional reference: +# Cox D E, Samuelsen E J, Ceckurts K H +# Physical Review B7 (1973) 3102-3111 +# Neutron-Diffraction determination of the crystal structure and magnetic form +# factor of gamma-oxygen +# +# The site occupancy of oxygen atom is taken into account by multiplying a factor +# of 0.25 for the number density. +# +# Since the VDOS curve of the gamma-phase of solid oxygen is not reported in the +# literature, a simplified Debye model is used instead. The Debye temperature +# Delta_D = 104 K is retrieved from the Ref: +# Yu.A. Freiman, H.J. Jodl, +# Solid oxygen, +# Physics Reports, +# Volume 401, Issues 1–4, +# 2004, +# +#NCRYSTALMATCFG[temp=1K] +@CUSTOM_MAGSCAT + 3.66 1.5 0.4e-3 +@CELL + cubic 6.78 +@SPACEGROUP + 223 +@ATOMPOSITIONS + O 0.04360 0.04360 0.04360 + O 0.03400 0.25160 0.41510 +@DYNINFO + element O + fraction 1. + type vdosdebye + debye_temp 104