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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_523452_bgbmin.cif
# energy = 0.547157
#FD = 22.13 T-atoms/1000 Angstroms^3

_cell_length_a           9.9626
_cell_length_b           9.9626
_cell_length_c           14.5683
_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 0.12935 0.11882 0.11248
O O_11_1 0.22148 0.25000 0.12500
O O_11_2 0.09593 0.09593 0.00000
O O_12_1 0.00203 0.36055 0.06315
O O_12_2 0.22345 0.50246 0.10124
Si Si2 0.16377 0.63843 0.05816
O O_22_1 0.18728 0.75000 0.12500
O O_22_2 0.26840 0.73160 0.00000

_iza_sc_Energy_eV_TO2 = 0.547157

_iza_sc_FrameworkDensity = 22.130771

_iza_sc_avgTD10 = 1051.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 37 62 96 136 179 229 290 352 419 492 573 663 
1 4 10 18 32 59 95 130 175 231 283 340 415 491 565 651

loop_
_iza_sc_VertexSymbols
4.6.4.6_{4}.6_{3}.10
4.6_{3}.4.10.6.6_{2}

#MMJT_TO_anneal_parms 18 9.962575186 14.568344439 0.129350194 0.118819229 0.112480039 0.163771134 0.638425433 0.058157426 0.221477035 0.095925303 0.002030151 0.360545744 0.063147831 0.223451394 0.502461284 0.101236597 0.187279979 0.731601320 0.547156771
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 13 0
# 0 15 0
# 0 10 1
# 0 13 1
# 1 14 1
# 1 22 1

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98_2_523452 Dupes Run TOTOPOL

CIF file