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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_14592_bgbmin.cif
# energy = 0.940473
#FD = 23.54 T-atoms/1000 Angstroms^3

_cell_length_a           7.1461
_cell_length_b           9.5606
_cell_length_c           16.1393
_cell_angle_alpha        90.0000
_cell_angle_beta         17.9516
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20204 0.08809 0.00003
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.00004 0.25000 0.08645
O O_12_1 0.00000 0.10965 0.66963
O O_12_2 0.00588 0.00001 0.16191
Si Si2 0.20504 0.11000 0.67820
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.59834 0.25000 0.53767

_iza_sc_Energy_eV_TO2 = 0.940473

_iza_sc_FrameworkDensity = 23.539437

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 20 7.146146273 9.560612486 16.139290780 0.313314683 0.202036436 0.088093506 0.000026509 0.205044129 0.109996687 0.678199867 0.000039909 0.086449775 0.000001985 0.109649077 0.669628086 0.005884745 0.000006373 0.161913999 0.598342601 0.537668392 0.940472555
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 5 1
# 0 10 1
# 1 13 1
# 1 18 1

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11_2_14592 Dupes Run TOTOPOL

CIF file