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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_313463_bgbmin.cif
# energy = 0.269494
#FD = 22.65 T-atoms/1000 Angstroms^3

_cell_length_a           5.6577
_cell_length_b           5.6577
_cell_length_c           44.1405
_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 0.24760 0.36216 0.09178
O O_11_1 0.00000 0.50000 0.09109
O O_11_2 0.50000 0.50000 0.08852
O O_11_3 0.25436 0.25000 0.12500
O O_12_1 0.21650 0.19164 0.06280
Si Si2 0.35512 0.23983 0.03069
O O_22_1 0.50000 1.00000 0.02881
O O_22_2 0.50000 0.50000 0.03001
O O_22_3 0.20296 0.20296 0.00000

_iza_sc_Energy_eV_TO2 = 0.269494

_iza_sc_FrameworkDensity = 22.648374

_iza_sc_avgTD10 = 1056.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 41 65 97 134 177 225 278 337 400 470 544 625 
1 4 10 22 43 68 99 135 176 223 275 334 398 468 542 622

loop_
_iza_sc_VertexSymbols
4.6.6.6.6.6_{2}
4.6.4.6.6.8

#MMJT_TO_anneal_parms 17 5.657674559 44.140477016 0.247603533 0.362163340 0.091775618 0.355120726 0.239828527 0.030693675 0.091089592 0.088519880 0.254355298 0.216502584 0.191642688 0.062795686 0.028808050 0.030014055 0.202959918 0.269493771
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 4 0
# 0 7 0
# 0 13 0
# 0 0 1
# 1 6 1
# 1 7 1
# 1 15 1

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98_2_313463 Dupes Run TOTOPOL

CIF file