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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_362258_bgbmin.cif
# energy = 0.449725
#FD = 22.95 T-atoms/1000 Angstroms^3

_cell_length_a           8.3006
_cell_length_b           8.3006
_cell_length_c           20.2342
_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 0.10894 0.37945 0.00000
O O_11_1 0.00000 0.50000 0.05214
O O_11_2 0.28843 0.28843 0.00000
O O_12_1 0.24499 0.98558 0.02968
O O_12_2 0.50000 0.84440 0.06279
Si Si2 0.31325 0.81652 0.05710
O O_22_1 0.23266 0.75000 0.12500
O O_22_2 0.31255 0.68745 0.00000

_iza_sc_Energy_eV_TO2 = 0.449725

_iza_sc_FrameworkDensity = 22.953008

_iza_sc_avgTD10 = 1011.000

loop_
_iza_sc_CoordinationSequence
1 4 8 20 37 57 92 129 168 217 278 331 396 466 546 627 
1 4 9 20 38 60 90 125 172 220 272 333 401 466 545 627

loop_
_iza_sc_VertexSymbols
3.8.3.8_{5}.8_{2}.0
3.8_{2}.8.8_{4}.8_{2}.8_{3}

#MMJT_TO_anneal_parms 18 8.300649786 20.234206823 0.108943563 0.379448982 0.000001583 0.313249372 0.816524590 0.057099491 0.052139993 0.288432408 0.244986099 0.985579777 0.029675359 0.499998720 0.844398898 0.062793934 0.232663600 0.687445957 0.449725221
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 4 0
# 0 15 0
# 0 17 1
# 0 22 1
# 1 14 1
# 1 22 1

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98_2_362258 Dupes Run TOTOPOL

CIF file