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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_415816_bgbmin.cif
# energy = 0.668886
#FD = 23.72 T-atoms/1000 Angstroms^3

_cell_length_a           6.7038
_cell_length_b           6.7038
_cell_length_c           30.0133
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28027 0.01335 0.12500
O O_11_1 0.50000 1.00000 0.11422
O O_11_2 0.22164 0.25000 0.12500
O O_12_1 0.17199 0.91346 0.08358
O O_12_2 0.31756 0.60980 0.07544
Si Si2 0.31398 0.82695 0.04629
O O_22_1 0.50000 1.00000 0.03525
O O_22_2 0.19396 0.80604 0.00000

_iza_sc_Energy_eV_TO2 = 0.668886

_iza_sc_FrameworkDensity = 23.724141

_iza_sc_avgTD10 = 1126.500

loop_
_iza_sc_CoordinationSequence
1 4 10 17 36 61 98 144 193 247 306 372 450 541 628 700 
1 4 10 20 35 64 104 144 190 251 313 379 457 529 619 717

loop_
_iza_sc_VertexSymbols
4.5_{3}.4.11_{2}.5.5_{2}
4.8.4.11_{4}.5.11

#MMJT_TO_anneal_parms 18 6.703829855 30.013283850 0.280269757 0.013354058 0.124999855 0.313983246 0.826948070 0.046285983 0.114224155 0.221642592 0.171993745 0.913459221 0.083584538 0.317560376 0.609804277 0.075442888 0.035250349 0.806036192 0.668886018
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 6 0
# 0 13 0
# 0 2 1
# 0 13 1
# 1 8 1
# 1 22 1

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98_2_415816 Dupes Run TOTOPOL

CIF file