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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_75_bgbmin.cif
# energy = 2.464580
#FD = 29.12 T-atoms/1000 Angstroms^3

_cell_length_a           8.6456
_cell_length_b           8.6456
_cell_length_c           6.3664
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64 2 2'
_symmetry_Int_Tables_number 181

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.47036 0.19144 0.12548
O O_11_1 0.55254 0.16535 0.69299
O O_11_2 0.30167 0.00000 1.00000
O O_11_3 0.58079 0.16158 1.00000

_iza_sc_Energy_eV_TO2 = 2.464580

_iza_sc_FrameworkDensity = 29.118363

_iza_sc_avgTD10 = 884.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 52 82 115 147 187 237 290 342 404 476 547

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.8_{2}

#MMJT_TO_anneal_parms 10 8.645588801 6.366408642 0.470357703 0.191442427 0.125481848 0.552542193 0.165352325 0.692994786 0.301669051 0.161584279 2.464580164
# Graph Descriptor
# 181
# 1
# 0 
# 3
# 0 5 0
# 0 23 0
# 0 35 0

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181a_1_75 Dupes Run TOTOPOL

CIF file