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CIF file

# This CIF file was created by the TO_anneal program

data_139_3_2814p_bgbmin.cif
# energy = 0.009513
#FD = 17.13 T-atoms/1000 Angstroms^3

_cell_length_a         12.7654
_cell_length_b           12.7654
_cell_length_c           22.9288
_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 m'
_symmetry_Int_Tables_number 139

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si0 0.21078 0.37850 0.12890
O O_00_1 0.22706, 0.50000, 0.11024
O O_00_2 0.30973, 0.30973, 0.10623
O O_01_3 0.20298, 0.36909, 0.19929
O O_02_4 0.10400, 0.33333, 0.09987
Si Si1 0.11595 0.38405 0.25000
O O_11_1 0.00000, 0.37214, 0.22220
Si Si2 0.00000 0.37410 0.06618
O O_22_1 0.00000, 0.50000, 0.06469
O O_22_2 0.00000, 0.32929, 0.00000

_iza_sc_Energy_eV_TO2 = 0.009513

_iza_sc_FrameworkDensity = 17.128830

_iza_sc_avgTD10 = 797.750

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 50 76 103 133 166 207 255 304 350 400 463 
1 4 9 15 28 50 74 100 128 170 216 250 288 346 412 468 
1 4 9 18 34 52 71 95 129 173 210 239 284 356 426 468

loop_
_iza_sc_VertexSymbols
4.6.4.8.5.8
4.4.4.6.5.5
4.5.4.8.4.8
# Graph Descriptor
# 139
# 3
# 0 7 15
# 7
# 0 39 0
# 0 44 0
# 0 0 1
# 0 0 2
# 1 33 1
# 2 2 2
# 2 8 2

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139_3_2814p Dupes Run TOTOPOL

CIF file