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CIF file

# This CIF file was created by TO_anneal version 1.007

data_179a_1_188_bgbmin.cif
# energy = 3.539104
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.0970
_cell_length_b           8.0970
_cell_length_c           6.3405
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 65 2 2'
_symmetry_Int_Tables_number 179

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.40232 0.20116 0.51043
O O_11_1 0.27333 0.00000 0.29021
O O_11_2 0.32677 0.00000 0.50000
O O_11_3 0.61706 0.23413 0.25000

_iza_sc_Energy_eV_TO2 = 3.539104

_iza_sc_FrameworkDensity = 33.333326

_iza_sc_avgTD10 = 1163.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 46 78 111 149 193 245 302 368 436 513 593 680

loop_
_iza_sc_VertexSymbols
4.7_{2}.4.7_{3}.7.10_{15}

#MMJT_TO_anneal_parms 10 8.097000174 6.340502276 0.402317377 0.201158620 0.510431931 0.273328502 0.000000007 0.290211166 0.326767200 0.234128655 3.539104041
# Graph Descriptor
# 179
# 1
# 0 
# 3
# 0 15 0
# 0 19 0
# 0 29 0

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179a_1_188 Dupes Run TOTOPOL

CIF file