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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_553328_bgbmin.cif
# energy = 0.132383
#FD = 25.13 T-atoms/1000 Angstroms^3

_cell_length_a           5.2156
_cell_length_b           5.2156
_cell_length_c           35.1049
_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 0.25524 0.32976 0.04510
O O_11_1 0.00000 0.50000 0.05262
O O_11_2 0.50000 0.50000 0.05834
O O_11_3 0.27078 0.27078 0.00000
O O_12_1 0.23772 0.05869 0.06954
Si Si2 0.00000 1.00000 0.09813
O O_22_1 0.00000 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.132383

_iza_sc_FrameworkDensity = 25.132365

_iza_sc_avgTD10 = 1284.667

loop_
_iza_sc_CoordinationSequence
1 4 11 28 52 84 117 158 213 277 335 399 481 574 668 759 
1 4 12 27 54 80 122 172 216 266 340 414 498 561 660 766

loop_
_iza_sc_VertexSymbols
4.5.6.7_{2}.7_{4}.9_{3}
5.5.5.6.9.9

#MMJT_TO_anneal_parms 13 5.215611752 35.104870515 0.255239799 0.329762291 0.045098350 0.098133843 0.052622394 0.058341406 0.270777204 0.237724142 0.058686924 0.069537193 0.000000000 0.132382738
# Graph Descriptor
# 98
# 2
# 0 3 
# 5
# 0 4 0
# 0 7 0
# 0 15 0
# 0 2 1
# 1 9 1

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98_2_553328 Dupes Run TOTOPOL

CIF file