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CIF file

# This CIF file was created by TO_anneal version 1.007

data_109_1_2_bgbmin.cif
# energy = 0.010211
#FD = 18.06 T-atoms/1000 Angstroms^3

_cell_length_a           9.1654
_cell_length_b           9.1654
_cell_length_c           10.5443
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 m d'
_symmetry_Int_Tables_number 109

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16524 0.17617 0.00000
O O_11_1 0.23278 0.23517 0.13270
O O_11_2 0.00000 0.33665 0.25000
O O_11_3 0.23662 0.50000 0.23324

_iza_sc_Energy_eV_TO2 = 0.010211

_iza_sc_FrameworkDensity = 18.063634

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 11 9.165359325 10.544254244 0.165240417 0.176165201 0.232776860 0.235171113 0.132703413 0.336652482 0.249999998 0.236620257 0.233238984 0.010211196
# Graph Descriptor
# 109
# 1
# 0 
# 3
# 0 9 0
# 0 15 0
# 0 17 0

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109_1_2 Dupes Run TOTOPOL

CIF file