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CIF file

# This CIF file was created by TO_anneal version 1.007

data_193_1_5_bgbmin.cif
# energy = 3.076900
#FD = 31.47 T-atoms/1000 Angstroms^3

_cell_length_a           9.2711
_cell_length_b           9.2711
_cell_length_c           10.2440
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m c m'
_symmetry_Int_Tables_number 193

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45072 0.22669 0.10376
O O_11_1 0.58535 0.41465 0.00000
O O_11_2 0.30339 0.15170 0.00000
O O_11_3 0.42951 0.15128 0.25000
O O_11_4 0.35176 0.35176 0.12610

_iza_sc_Energy_eV_TO2 = 3.076900

_iza_sc_FrameworkDensity = 31.473931

_iza_sc_avgTD10 = 1240.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 48 77 115 157 207 267 327 396 479 562 653 755

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.8_{4}.6.8_{4}

#MMJT_TO_anneal_parms 11 9.271083279 10.243978336 0.450717539 0.226690794 0.103763238 0.414649506 0.151696404 0.429507353 0.151278867 0.351758649 0.126097525 3.076899764
# Graph Descriptor
# 193
# 1
# 0 
# 4
# 0 13 0
# 0 14 0
# 0 20 0
# 0 25 0

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193_1_5 Dupes Run TOTOPOL

CIF file