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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_546352_bgbmin.cif
# energy = 0.675042
#FD = 22.50 T-atoms/1000 Angstroms^3

_cell_length_a           5.3875
_cell_length_b           5.3875
_cell_length_c           36.7512
_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 0.23555 0.36146 0.03414
O O_11_1 0.00000 0.50000 0.02161
O O_11_2 0.50000 0.50000 0.03295
O O_11_3 0.17646 0.17646 0.00000
O O_12_1 0.17829 0.32889 0.07688
Si Si2 0.00000 0.50000 0.10298
O O_22_1 0.12731 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.675042

_iza_sc_FrameworkDensity = 22.499301

_iza_sc_avgTD10 = 1050.000

loop_
_iza_sc_CoordinationSequence
1 4 9 21 42 66 97 131 177 225 271 331 401 471 527 618 
1 4 10 24 42 65 100 136 176 218 286 337 388 460 560 628

loop_
_iza_sc_VertexSymbols
3.4.8.8_{3}.8_{3}.8_{3}
3.8_{4}.8_{3}.8_{3}.8_{3}.8_{3}

#MMJT_TO_anneal_parms 13 5.387478485 36.751166327 0.235546902 0.361459147 0.034138100 0.102981538 0.021608585 0.032954695 0.176464247 0.178285992 0.328892521 0.076884589 0.127314703 0.675042123
# Graph Descriptor
# 98
# 2
# 0 2 
# 5
# 0 4 0
# 0 7 0
# 0 15 0
# 0 0 1
# 1 9 1

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98_2_546352 Dupes Run TOTOPOL

CIF file