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CIF file

# This CIF file was created by TO_anneal version 1.007

data_162_1_11_bgbmin.cif
# energy = 4.936605
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.3118
_cell_length_b           9.3118
_cell_length_c           4.7940
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 1 m'
_symmetry_Int_Tables_number 162

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.51163 0.31369 0.33112
O O_11_1 0.58119 0.16238 0.00000
O O_11_2 0.58617 0.41383 0.50000
O O_11_3 0.34646 0.17323 0.50000
O O_11_4 0.32653 0.32653 0.27720

_iza_sc_Energy_eV_TO2 = 4.936605

_iza_sc_FrameworkDensity = 33.333333

_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 10 9.311848921 4.794022132 0.511634895 0.313686404 0.331124813 0.162378704 0.413832716 0.173229702 0.326530779 0.277202286 4.936604875
# Graph Descriptor
# 162
# 1
# 0 
# 4
# 0 7 0
# 0 12 0
# 0 14 0
# 0 25 0

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162_1_11 Dupes Run TOTOPOL

CIF file