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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_636728_bgbmin.cif
# energy = 0.154164
#FD = 13.81 T-atoms/1000 Angstroms^3

_cell_length_a           9.7684
_cell_length_b           9.7684
_cell_length_c           18.2062
_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 0.37756 0.61145 0.12500
O O_11_1 0.50000 0.50000 0.12500
O O_11_2 0.46269 0.75000 0.12500
O O_12_1 0.27874 0.60532 0.05432
O O_12_2 0.28369 0.87568 0.04894
Si Si2 0.26434 0.73566 0.00000

_iza_sc_Energy_eV_TO2 = 0.154164

_iza_sc_FrameworkDensity = 13.814935

_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 9.768356543 18.206203668 0.377560913 0.611454140 0.124999777 0.735661778 0.124999834 0.462689648 0.278740545 0.605319635 0.054321959 0.283691535 0.875682108 0.048944647 0.154164381
# Graph Descriptor
# 98
# 2
# 0 10 
# 4
# 0 7 0
# 0 14 0
# 0 0 1
# 0 14 1

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98_2_636728 Dupes Run TOTOPOL

CIF file