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HighNESS_1088H2O_64THF_128O2_sg1_ClathrateHydrate-sII_mag.ncmat
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NCMAT v7
#
# Modified based on the ncmat file
# "HighNESS_1088H2O_64THF_0O2_sg1_ClathrateHydrate-sII.ncmat"
# which is generated by Shuqi Xu on behalf of the Work Package 2 of the
# HighNESS project using the NCrystal internal tool NCMATComposer.
#
# The cif file and the phonon density of states (PDOS) are provided by Marco
# Bernasconi and Omar Abou El Kheir from Università di Milano-Bicocca.
#
# Paramagnetic O2 molecules are added according to the volume
# fraction of O2/THF+H2O.
#
# Remarks: the PDOS was updated in December 2023 by Omar and Marco.
#
@OTHERPHASES
0.5980847448023815 ncplugin-MagScat_O2_pdos_hydrogenated_THFO2-hydrate_mag.ncmat;coh_elas=0
@ATOMDB
X1 is H
X2 is O
@CELL
lengths 34.26 !! !!
angles 90 90 90
@SPACEGROUP
1
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