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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_89690_bgbmin.cif
# energy = 0.821337
#FD = 27.59 T-atoms/1000 Angstroms^3

_cell_length_a           5.8392
_cell_length_b           5.8392
_cell_length_c           34.0213
_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 0.23505 0.00001 0.12500
O O_11_1 0.00000 1.00000 0.09784
O O_11_2 0.50000 1.00000 0.11152
O O_11_3 0.21540 0.25000 0.12500
O O_12_1 0.21896 0.63721 0.08107
Si Si2 0.36170 0.74024 0.04156
O O_22_1 0.50000 0.50000 0.03620
O O_22_2 0.50000 1.00000 0.04166
O O_22_3 0.22391 0.77609 0.00000

_iza_sc_Energy_eV_TO2 = 0.821337

_iza_sc_FrameworkDensity = 27.586137

_iza_sc_avgTD10 = 1199.500

loop_
_iza_sc_CoordinationSequence
1 4 11 25 45 72 108 151 200 255 319 391 469 551 637 731 
1 4 10 23 47 76 109 150 201 261 326 396 471 555 644 738

loop_
_iza_sc_VertexSymbols
4.6.6.6.6.8_{3}
4.6.4.8_{5}.6.8_{3}

#MMJT_TO_anneal_parms 17 5.839208023 34.021322199 0.235052074 0.000007148 0.124999519 0.361697992 0.740239989 0.041560720 0.097839182 0.111522728 0.215402524 0.218961634 0.637207098 0.081070718 0.036196283 0.041655996 0.776087312 0.821336606
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 3 0
# 0 6 0
# 0 13 0
# 0 13 1
# 1 7 1
# 1 8 1
# 1 22 1

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98_2_89690 Dupes Run TOTOPOL

CIF file