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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_49721_bgbmin.cif
# energy = 0.682294
#FD = 31.85 T-atoms/1000 Angstroms^3

_cell_length_a           4.9737
_cell_length_b           4.9737
_cell_length_c           40.6179
_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 0.16664 0.29485 0.03343
O O_11_1 0.00000 1.00000 0.03510
O O_11_2 0.00000 0.50000 0.01466
O O_11_3 0.32710 0.32710 0.00000
O O_12_1 0.24706 0.49810 0.06749
Si Si2 0.27322 0.81053 0.08848
O O_22_1 0.00000 1.00000 0.09525
O O_22_2 0.50000 1.00000 0.07071
O O_22_3 0.38844 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.682294

_iza_sc_FrameworkDensity = 31.847881

_iza_sc_avgTD10 = 1598.000

loop_
_iza_sc_CoordinationSequence
1 4 11 28 60 99 141 197 265 342 429 529 639 757 882 1016 
1 4 12 29 60 104 150 203 271 349 436 534 642 759 887 1024

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.8_{3}.8_{2}.8_{3}
6.6.6.6.6_{2}.8_{3}

#MMJT_TO_anneal_parms 17 4.973661653 40.617853147 0.166638001 0.294853743 0.033429513 0.273224383 0.810533333 0.088484396 0.035098414 0.014657791 0.327099683 0.247064756 0.498102176 0.067494093 0.095248916 0.070706543 0.388441638 0.682294274
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 15 0
# 0 0 1
# 1 5 1
# 1 8 1
# 1 14 1

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98_2_49721 Dupes Run TOTOPOL

CIF file