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CIF file

# This CIF file was created by TO_anneal version 1.006

data_12_2_11783_bgbmin.cif
# energy = 0.507157
#FD = 26.12 T-atoms/1000 Angstroms^3

_cell_length_a           5.3622
_cell_length_b           16.7441
_cell_length_c           7.3126
_cell_angle_alpha        90.0000
_cell_angle_beta         111.0930
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32488 0.08792 0.13900
O O_11_1 0.00000 0.10596 1.00000
O O_11_2 0.50000 0.08241 1.00000
O O_11_3 0.33508 0.00000 0.23620
O O_12_1 0.49995 0.15174 0.68243
Si Si2 0.00010 0.25000 0.30316
O O_22_1 0.00000 0.20299 0.50000
O O_22_2 0.19381 0.24197 0.17964

_iza_sc_Energy_eV_TO2 = 0.507157

_iza_sc_FrameworkDensity = 26.118962

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 21 5.362237087 16.744140540 7.312649950 1.938939079 0.324880434 0.087917298 0.139000031 0.000095012 0.249997353 0.303158586 0.105956839 0.082408226 0.335083980 0.236197293 0.499948030 0.151741427 0.682433217 0.202992907 0.193810978 0.241971286 0.179641531 0.507156624
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 6 0
# 0 18 0
# 0 21 1
# 1 4 1
# 1 21 1

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12_2_11783 Dupes Run TOTOPOL

CIF file