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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_629367_bgbmin.cif
# energy = 0.049366
#FD = 12.44 T-atoms/1000 Angstroms^3

_cell_length_a           10.4453
_cell_length_b           10.4453
_cell_length_c           17.6861
_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 0.08804 0.62355 0.10708
O O_11_1 0.00000 0.50000 0.08864
O O_11_2 0.00129 0.75000 0.12500
O O_12_1 0.18053 0.65679 0.03466
O O_12_2 0.17495 0.90128 0.06794
Si Si2 0.20035 0.79965 0.00000

_iza_sc_Energy_eV_TO2 = 0.049366

_iza_sc_FrameworkDensity = 12.437626

_iza_sc_avgTD10 = 647.333

loop_
_iza_sc_CoordinationSequence
1 4 8 13 23 38 65 82 107 135 174 203 242 290 336 380 
1 4 6 15 20 38 64 79 104 139 172 202 238 287 348 367

loop_
_iza_sc_VertexSymbols
3.6.3.13_{12}.13_{3}.13_{6}
3.3.6.13_{6}.13_{9}.13_{9}

#MMJT_TO_anneal_parms 14 10.445301625 17.686088046 0.088042963 0.623550314 0.107081031 0.799654630 0.088637014 0.001291958 0.180532393 0.656791636 0.034658497 0.174948563 0.901281606 0.067943242 0.049365556
# Graph Descriptor
# 98
# 2
# 0 10 
# 4
# 0 4 0
# 0 14 0
# 0 0 1
# 0 14 1

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98_2_629367 Dupes Run TOTOPOL

CIF file