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CIF file

# This CIF file was created by TO_anneal version 1.007

data_178a_1_1130_bgbmin.cif
# energy = 1.458698
#FD = 24.74 T-atoms/1000 Angstroms^3

_cell_length_a           12.6091
_cell_length_b           12.6091
_cell_length_c           3.5231
_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 0.46777 0.14685 0.45348
O O_11_1 0.38086 0.00000 0.50000
O O_11_2 0.59392 0.18784 0.75000
O O_11_3 0.45576 0.22788 0.08333
O O_11_4 0.37308 0.18654 0.58333

_iza_sc_Energy_eV_TO2 = 1.458698

_iza_sc_FrameworkDensity = 24.737595

_iza_sc_avgTD10 = 1327.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 78 120 173 226 283 356 438 526 619 714 821

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 9 12.609093539 3.523103578 0.467773822 0.146845584 0.453483446 0.380860718 0.187835354 0.227882390 0.186537514 1.458698402
# Graph Descriptor
# 178
# 1
# 0 
# 4
# 0 22 0
# 0 33 0
# 0 34 0
# 0 35 0

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178a_1_1130 Dupes Run TOTOPOL

CIF file