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HighNESS_1088D2O_sg1_EmptyClathrateHydrate-sII.ncmat
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HighNESS_1088D2O_sg1_EmptyClathrateHydrate-sII.ncmat
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NCMAT v7
#
# Modified based on the ncmat file
# "HighNESS_1088D2O_192O2_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.
#
# O2 molecules are removed, so this file corresponds to an empty deuterated
# clathrate hydrate cage.
#
# Remarks: the PDOS was updated in December 2023 by Omar and Marco.
#
@CELL
lengths 34.548 !! !!
angles 90 90 90
@SPACEGROUP
1
@ATOMPOSITIONS
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