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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_195574_bgbmin.cif
# energy = 0.902088
#FD = 26.79 T-atoms/1000 Angstroms^3

_cell_length_a           5.9704
_cell_length_b           5.9704
_cell_length_c           33.5037
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22021 0.07556 0.09731
O O_11_1 0.00000 1.00000 0.12117
O O_11_2 0.39071 0.25000 0.12500
O O_12_1 0.24445 0.87439 0.06059
O O_12_2 0.16154 0.27238 0.06930
Si Si2 0.01317 0.75368 0.03589
O O_22_1 0.00000 0.50000 0.02226
O O_22_2 0.13808 0.13808 0.00000

_iza_sc_Energy_eV_TO2 = 0.902088

_iza_sc_FrameworkDensity = 26.794579

_iza_sc_avgTD10 = 934.500

loop_
_iza_sc_CoordinationSequence
1 4 8 16 27 50 82 110 151 205 261 323 389 450 547 614 
1 4 9 18 30 51 81 120 162 212 266 329 397 465 539 622

loop_
_iza_sc_VertexSymbols
3.6.3.12.6.6_{2}
3.12_{26}.6.6_{2}.6_{2}.12_{4}

#MMJT_TO_anneal_parms 18 5.970427017 33.503660145 0.220208663 0.075556631 0.097308720 0.013171429 0.753683467 0.035894914 0.121165609 0.390708677 0.244454271 0.874393607 0.060586634 0.161537180 0.272383198 0.069295233 0.022257968 0.138079521 0.902088240
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 3 0
# 0 13 0
# 0 2 1
# 0 4 1
# 1 4 1
# 1 18 1

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98_2_195574 Dupes Run TOTOPOL

CIF file