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CIF file

# This CIF file was created by TO_anneal version 1.007

data_107_1_1_bgbmin.cif
# energy = 0.008947
#FD = 18.72 T-atoms/1000 Angstroms^3

_cell_length_a           12.8448
_cell_length_b           12.8448
_cell_length_c           5.1802
_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 0.20557 0.38245 0.00000
O O_11_1 0.00000 0.25411 0.44435
O O_11_2 0.15075 0.37820 0.28107
O O_11_3 0.30384 0.30384 0.00000

_iza_sc_Energy_eV_TO2 = 0.008947

_iza_sc_FrameworkDensity = 18.720495

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8

#MMJT_TO_anneal_parms 11 12.844782718 5.180231092 0.205571881 0.382452314 0.254110484 0.444352390 0.150753532 0.378198112 0.281067207 0.303835427 0.000003447 0.008946919
# Graph Descriptor
# 107
# 1
# 0 
# 3
# 0 23 0
# 0 36 0
# 0 38 0

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107_1_1 Dupes Run TOTOPOL

CIF file