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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_573322_bgbmin.cif
# energy = 0.905141
#FD = 31.94 T-atoms/1000 Angstroms^3

_cell_length_a           4.6253
_cell_length_b           4.6253
_cell_length_c           35.1261
_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 0.22522 0.29723 0.08174
O O_11_1 0.00000 0.50000 0.06019
O O_11_2 0.50000 0.50000 0.08537
O O_11_3 0.11872 0.25000 0.12500
O O_12_1 0.28796 0.00002 0.05632
Si Si2 0.50000 1.00000 0.01966
O O_22_1 0.30034 0.30034 0.00000

_iza_sc_Energy_eV_TO2 = 0.905141

_iza_sc_FrameworkDensity = 31.938172

_iza_sc_avgTD10 = 1579.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 52 88 132 189 261 353 438 542 663 781 898 1046 
1 4 12 28 58 86 140 205 272 351 466 562 660 780 938 1070

loop_
_iza_sc_VertexSymbols
5.5.5.6.6.8
5.5.5.5.9_{3}.9_{3}

#MMJT_TO_anneal_parms 13 4.625253648 35.126111640 0.225223621 0.297232016 0.081739961 0.019660966 0.060191920 0.085367994 0.118721522 0.287961101 0.000015302 0.056320786 0.300337527 0.905141304
# Graph Descriptor
# 98
# 2
# 0 6 
# 5
# 0 4 0
# 0 7 0
# 0 13 0
# 0 2 1
# 1 15 1

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98_2_573322 Dupes Run TOTOPOL

CIF file