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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_544683_bgbmin.cif
# energy = 0.630850
#FD = 30.75 T-atoms/1000 Angstroms^3

_cell_length_a           4.7510
_cell_length_b           4.7510
_cell_length_c           34.5736
_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 0.27467 0.17437 0.08256
O O_11_1 0.00000 1.00000 0.08840
O O_11_2 0.50000 1.00000 0.06067
O O_11_3 0.39175 0.25000 0.12500
O O_12_1 0.22078 0.40682 0.05247
Si Si2 0.00000 0.50000 0.01975
O O_22_1 0.21267 0.78733 0.00000

_iza_sc_Energy_eV_TO2 = 0.630850

_iza_sc_FrameworkDensity = 30.753200

_iza_sc_avgTD10 = 1650.333

loop_
_iza_sc_CoordinationSequence
1 4 12 29 58 101 148 202 276 361 438 536 662 783 903 1046 
1 4 12 34 68 100 154 221 280 355 462 564 658 776 936 1072

loop_
_iza_sc_VertexSymbols
5.6.5.8_{2}.6.7
5.7.7.7.8.8

#MMJT_TO_anneal_parms 13 4.751037009 34.573560007 0.274671747 0.174365211 0.082561146 0.019754035 0.088395413 0.060672850 0.391750220 0.220782477 0.406816564 0.052469591 0.787331105 0.630849883
# Graph Descriptor
# 98
# 2
# 0 2 
# 5
# 0 3 0
# 0 6 0
# 0 13 0
# 0 0 1
# 1 16 1

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98_2_544683 Dupes Run TOTOPOL

CIF file