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CIF file

# This CIF file was created by TO_anneal version 1.007

data_178a_1_1127_bgbmin.cif
# energy = 1.269667
#FD = 26.71 T-atoms/1000 Angstroms^3

_cell_length_a           12.2592
_cell_length_b           12.2592
_cell_length_c           3.4521
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 61 2 2'
_symmetry_Int_Tables_number 178

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46933 0.13931 0.44020
O O_11_1 0.34241 0.00000 0.50000
O O_11_2 0.54208 0.08415 0.25000
O O_11_3 0.59785 0.19570 0.75000
O O_11_4 0.43801 0.21901 0.08333

_iza_sc_Energy_eV_TO2 = 1.269667

_iza_sc_FrameworkDensity = 26.707877

_iza_sc_avgTD10 = 1218.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 63 100 149 218 280 334 410 502 599 694 786

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.14_{10}

#MMJT_TO_anneal_parms 9 12.259209146 3.452123627 0.469333193 0.139314218 0.440199048 0.342414478 0.084150159 0.195696419 0.219007099 1.269666583
# Graph Descriptor
# 178
# 1
# 0 
# 4
# 0 22 0
# 0 32 0
# 0 33 0
# 0 34 0

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178a_1_1127 Dupes Run TOTOPOL

CIF file