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CIF file

# This CIF file was created by TO_anneal version 1.007

data_179a_1_934_bgbmin.cif
# energy = 0.823106
#FD = 32.88 T-atoms/1000 Angstroms^3

_cell_length_a           8.4503
_cell_length_b           8.4503
_cell_length_c           5.9024
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 65 2 2'
_symmetry_Int_Tables_number 179

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.43212 0.18307 0.16739
O O_11_1 0.29634 0.00000 1.00000
O O_11_2 0.60549 0.21099 0.75000
O O_11_3 0.55946 0.11893 0.25000
O O_11_4 0.33951 0.16976 0.41667

_iza_sc_Energy_eV_TO2 = 0.823106

_iza_sc_FrameworkDensity = 32.876040

_iza_sc_avgTD10 = 1331.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 69 114 169 228 297 378 461 550 663 784 887

loop_
_iza_sc_VertexSymbols
4.6.4.14_{12}.6.6

#MMJT_TO_anneal_parms 9 8.450283643 5.902398721 0.432124848 0.183073028 0.167388927 0.296343591 0.210985302 0.118926434 0.169756784 0.823105972
# Graph Descriptor
# 179
# 1
# 0 
# 4
# 0 21 0
# 0 28 0
# 0 32 0
# 0 34 0

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179a_1_934 Dupes Run TOTOPOL

CIF file