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CIF file

# This CIF file was created by the TO_anneal program

data_107_2_3p_bgbmin.cif
# energy = 0.018309
#FD = 15.73 T-atoms/1000 Angstroms^3

_cell_length_a         13.9684
_cell_length_b           13.9684
_cell_length_c           10.4274
_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 Si0 0.11093 0.38639 0.00000
O O_00_1 0.12441, 0.50000, 0.02089
O O_00_2 0.00000, 0.36172, -0.02980
O O_01_3 0.17648, 0.35081, -0.11882
O O_01_4 0.14523, 0.33130, 0.12840
Si Si1 0.23095 0.38562 -0.24761
O O_11_1 0.24484, 0.50000, -0.24483
O O_11_2 0.33526, 0.33526, -0.25502

_iza_sc_Energy_eV_TO2 = 0.018309

_iza_sc_FrameworkDensity = 15.728245

_iza_sc_avgTD10 = 700.500

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 48 68 87 109 142 184 224 255 287 338 406 
1 4 10 19 30 45 65 90 118 145 175 212 257 306 350 394

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.6
4.6.4.6.6.8
# Graph Descriptor
# 107
# 2
# 0 0 
# 6
# 0 23 0
# 0 28 0
# 0 0 1
# 0 36 1
# 1 23 1
# 1 38 1

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107_2_3p Dupes Run TOTOPOL

CIF file