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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_441691_bgbmin.cif
# energy = 0.167412
#FD = 22.34 T-atoms/1000 Angstroms^3

_cell_length_a           8.1240
_cell_length_b           8.1240
_cell_length_c           21.7035
_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 0.31689 0.07902 0.00064
O O_11_1 0.50000 1.00000 0.01353
O O_11_2 0.28134 0.28134 0.00000
O O_12_1 0.20298 0.00000 0.05409
O O_12_2 0.00000 0.25915 0.06442
Si Si2 0.19215 0.80167 0.06229
O O_22_1 0.28797 0.75000 0.12500
O O_22_2 0.27603 0.72397 0.00000

_iza_sc_Energy_eV_TO2 = 0.167412

_iza_sc_FrameworkDensity = 22.339865

_iza_sc_avgTD10 = 937.500

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 58 87 119 155 205 252 317 383 452 531 610 
1 4 8 18 36 58 78 115 153 206 254 304 384 463 530 594

loop_
_iza_sc_VertexSymbols
3.10_{7}.6_{2}.8_{2}.6_{2}.10_{6}
3.8.3.8_{3}.6_{2}.0

#MMJT_TO_anneal_parms 18 8.124005731 21.703460900 0.316894466 0.079017737 0.000643503 0.192153413 0.801665007 0.062288724 0.013530660 0.281339293 0.202976193 0.000000317 0.054094652 0.000001802 0.259146574 0.064422295 0.287966166 0.723969073 0.167411626
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 6 0
# 0 15 0
# 0 2 1
# 0 21 1
# 1 14 1
# 1 22 1

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98_2_441691 Dupes Run TOTOPOL

CIF file