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CIF file

# This CIF file was created by TO_anneal version 1.009

data_123_4_13648_bgbmin.cif
# energy = 0.022366
#FD = 16.44 T-atoms/1000 Angstroms^3

_cell_length_a           13.4726
_cell_length_b           13.4726
_cell_length_c           13.4044
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m m m'
_symmetry_Int_Tables_number 123

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11138 0.38082 0.11245
O O_11_1 0.12749 0.33988 0.00000
O O_11_2 0.12550 0.50000 0.11324
O O_11_3 0.00000 0.35332 0.14991
O O_12_1 0.19255 0.33139 0.18533
Si Si2 0.25205 0.25205 0.25279
O O_23_1 0.17533 0.17533 0.30312
O O_24_1 0.31007 0.31007 0.33985
Si Si3 0.11701 0.11701 0.39050
O O_33_1 0.00000 0.13884 0.37850
O O_33_2 0.15398 0.15398 0.50000
Si Si4 0.38973 0.38973 0.37963
O O_44_1 0.36063 0.50000 0.34029
O O_44_2 0.38926 0.38926 0.50000

_iza_sc_Energy_eV_TO2 = 0.022366

_iza_sc_FrameworkDensity = 16.440309

_iza_sc_avgTD10 = 742.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427 
1 4 12 18 28 52 78 88 112 162 204 220 254 328 396 414 
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427 
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
6.6.6.6.6.6
4.6.4.6.4.6
4.6.4.6.4.6

#MMJT_TO_anneal_parms 30 13.472582855 13.404428475 0.111381618 0.380824745 0.112453432 0.252052929 0.252785749 0.117006310 0.390502358 0.389729034 0.379634108 0.127488886 0.339879681 0.125504550 0.113235522 0.353323919 0.149910036 0.192553849 0.331394070 0.185330721 0.175327720 0.303122781 0.310071534 0.339853645 0.138840967 0.378499082 0.153975288 0.360634983 0.340288021 0.389264158 0.022366088
# Graph Descriptor
# 123
# 4
# 0 20 20 20 
# 10
# 0 28 0
# 0 39 0
# 0 40 0
# 0 0 1
# 1 0 2
# 1 0 3
# 2 4 2
# 2 17 2
# 3 5 3
# 3 17 3

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123_4_13648 Dupes Run TOTOPOL

CIF file