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CIF file

# This CIF file was created by TO_anneal version 1.009

data_107_2_10_bgbmin.cif
# energy = 0.886999
#FD = 24.20 T-atoms/1000 Angstroms^3

_cell_length_a           17.3894
_cell_length_b           17.3894
_cell_length_c           4.3721
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4 m m'
_symmetry_Int_Tables_number 107

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28823 0.41180 0.00000
O O_11_1 0.00000 0.20150 0.35789
O O_11_2 0.37217 0.37217 0.06814
O O_12_1 0.24194 0.42540 0.32265
O O_12_2 0.15076 0.25853 0.26687
Si Si2 0.11484 0.32193 0.03178
O O_22_1 0.09646 0.35376 0.36404

_iza_sc_Energy_eV_TO2 = 0.886999

_iza_sc_FrameworkDensity = 24.204358

_iza_sc_avgTD10 = 873.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 35 53 80 116 153 185 217 258 322 397 455 503 
1 4 9 20 36 56 79 105 140 183 236 288 316 347 423 525

loop_
_iza_sc_VertexSymbols
4.8.6.6.6.6
4.4.4.6_{2}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 20 17.389376867 4.372082818 0.288232753 0.411804289 0.114841859 0.321926640 0.031782428 0.201497039 0.357888557 0.372171759 0.068144651 0.241940599 0.425404253 0.322646929 0.150763226 0.258528019 0.266867606 0.096456983 0.353763455 0.364039509 0.886998648
# Graph Descriptor
# 107
# 2
# 0 0 
# 5
# 0 23 0
# 0 38 0
# 0 36 1
# 0 37 1
# 1 36 1

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107_2_10 Dupes Run TOTOPOL

CIF file