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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_407233_bgbmin.cif
# energy = 0.962741
#FD = 26.34 T-atoms/1000 Angstroms^3

_cell_length_a           8.3253
_cell_length_b           8.3253
_cell_length_c           17.5284
_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 0.37395 0.15802 0.03738
O O_11_1 0.50000 1.00000 0.03556
O O_11_2 0.38772 0.25000 0.12500
O O_11_3 0.18530 0.18530 0.00000
O O_12_1 0.21142 0.46203 0.04138
Si Si2 0.33045 0.59465 0.07083
O O_22_1 0.50000 0.50000 0.07202
O O_22_2 0.28638 0.75000 0.12500
O O_22_3 0.30437 0.69563 0.00000

_iza_sc_Energy_eV_TO2 = 0.962741

_iza_sc_FrameworkDensity = 26.339522

_iza_sc_avgTD10 = 1370.500

loop_
_iza_sc_CoordinationSequence
1 4 12 29 51 90 129 173 239 305 377 463 554 645 749 868 
1 4 11 24 43 78 118 161 224 298 369 453 540 630 730 857

loop_
_iza_sc_VertexSymbols
5_{2}.6.6_{2}.8.7.7
4.7.5.6.5.11_{2}

#MMJT_TO_anneal_parms 17 8.325310828 17.528355263 0.373952740 0.158016149 0.037384380 0.330447937 0.594649216 0.070829018 0.035557639 0.387715360 0.185300761 0.211417022 0.462033570 0.041381297 0.072018055 0.286379593 0.695632087 0.962740555
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 6 0
# 0 13 0
# 0 15 0
# 0 15 1
# 1 7 1
# 1 14 1
# 1 22 1

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98_2_407233 Dupes Run TOTOPOL

CIF file