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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_564495_bgbmin.cif
# energy = 0.035959
#FD = 24.92 T-atoms/1000 Angstroms^3

_cell_length_a           5.2224
_cell_length_b           5.2224
_cell_length_c           35.3119
_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 0.25228 0.17141 0.04367
O O_11_1 0.00000 1.00000 0.05149
O O_11_2 0.50000 1.00000 0.05210
O O_11_3 0.26371 0.26371 0.00000
O O_12_1 0.26349 0.41662 0.07236
Si Si2 0.50000 0.50000 0.09966
O O_22_1 0.41873 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.035959

_iza_sc_FrameworkDensity = 24.920426

_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 5.222364424 35.311928505 0.252278264 0.171414059 0.043669250 0.099662915 0.051487546 0.052103274 0.263706152 0.263490676 0.416623672 0.072364532 0.418732974 0.035958534
# Graph Descriptor
# 98
# 2
# 0 5 
# 5
# 0 3 0
# 0 6 0
# 0 15 0
# 0 0 1
# 1 11 1

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98_2_564495 Dupes Run TOTOPOL

CIF file