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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_616745_bgbmin.cif
# energy = 0.398098
#FD = 21.48 T-atoms/1000 Angstroms^3

_cell_length_a           7.9321
_cell_length_b           7.9321
_cell_length_c           17.7542
_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 0.32427 0.90025 0.02801
O O_11_1 0.50000 1.00000 0.04438
O O_11_2 0.30290 0.69710 0.00000
O O_12_1 0.21323 0.91639 0.10590
O O_12_2 0.00009 0.73843 0.04619
Si Si2 0.10156 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.398098

_iza_sc_FrameworkDensity = 21.484817

_iza_sc_avgTD10 = 811.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 30 50 76 102 138 172 218 260 314 366 428 490 
1 4 6 16 26 48 78 92 146 156 234 236 338 332 462 448

loop_
_iza_sc_VertexSymbols
3.10_{4}.3.10_{4}.10_{4}.0
3.3.10_{4}.10_{4}.10_{4}.10_{4}

#MMJT_TO_anneal_parms 14 7.932117312 17.754209192 0.324274874 0.900254268 0.028006899 0.101560025 0.044384844 0.697098930 0.213231367 0.916393301 0.105900704 0.000088310 0.738431344 0.046190546 0.398097555
# Graph Descriptor
# 98
# 2
# 0 8 
# 4
# 0 8 0
# 0 22 0
# 0 0 1
# 0 22 1

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98_2_616745 Dupes Run TOTOPOL

CIF file