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CIF file

# This CIF file was created by TO_anneal version 1.007

data_163_1_23_bgbmin.cif
# energy = 3.426285
#FD = 33.22 T-atoms/1000 Angstroms^3

_cell_length_a           6.6592
_cell_length_b           6.6592
_cell_length_c           9.4067
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 1 c'
_symmetry_Int_Tables_number 163

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16474 0.38360 0.08253
O O_11_1 0.13048 0.56524 0.11845
O O_11_2 0.13416 0.26832 0.25000
O O_11_3 0.50000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 3.426285

_iza_sc_FrameworkDensity = 33.217324

_iza_sc_avgTD10 = 928.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 56 84 118 152 204 253 308 368 443 509 588

loop_
_iza_sc_VertexSymbols
3.10_{4}.4.10_{4}.4.10_{8}

#MMJT_TO_anneal_parms 9 6.659217486 9.406749338 0.164744009 0.383599206 0.082528753 0.130484860 0.565241270 0.118454443 0.268322916 3.426285084
# Graph Descriptor
# 163
# 1
# 0 
# 3
# 0 3 0
# 0 11 0
# 0 16 0

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163_1_23 Dupes Run TOTOPOL

CIF file