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CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_3_2690_bgbmin.cif
# energy = 0.008658
#FD = 16.82 T-atoms/1000 Angstroms^3

_cell_length_a           14.2004
_cell_length_b           14.2004
_cell_length_c           14.1491
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m m c'
_symmetry_Int_Tables_number 131

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22670 0.10498 0.19036
O O_11_1 0.13324 0.13324 0.25000
O O_11_2 0.21468 0.00000 0.14646
O O_12_1 0.24211 0.18157 0.10619
O O_13_1 0.10769 0.31826 0.24066
Si Si2 0.31068 0.27357 0.10450
O O_22_1 0.35659 0.28511 0.00000
O O_23_1 0.25036 0.36713 0.13097
O O_23_2 0.39275 0.25903 0.18317
Si Si3 0.19068 0.39534 0.22472
O O_33_1 0.14632 0.50000 0.21253

_iza_sc_Energy_eV_TO2 = 0.008658

_iza_sc_FrameworkDensity = 16.823298

_iza_sc_avgTD10 = 730.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 29 45 68 95 122 153 189 230 275 323 371 428 
1 4 8 16 29 45 68 95 122 153 189 230 275 323 371 428 
1 4 8 16 29 45 68 95 122 153 189 230 275 323 371 428

loop_
_iza_sc_VertexSymbols
3.8.4.8.4.8
3.8.4.8.4.8
3.8.4.8.4.8

#MMJT_TO_anneal_parms 30 14.200399299 14.149105888 0.226698217 0.104975495 0.190359364 0.310677093 0.273573944 0.104495855 0.190681275 0.395338105 0.224720601 0.133240999 0.214679122 0.146456010 0.242113023 0.181568021 0.106193662 0.107694912 0.318256514 0.240664073 0.356591394 0.285109226 0.250358173 0.367132716 0.130969868 0.392754580 0.259034566 0.183174073 0.146321504 0.212526361 0.008658326
# Graph Descriptor
# 131
# 3
# 0 0 0 
# 8
# 0 9 0
# 0 23 0
# 0 0 1
# 0 9 2
# 1 18 1
# 1 0 2
# 1 9 2
# 2 24 2

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131_3_2690 Dupes Run TOTOPOL

CIF file