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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_14343_bgbmin.cif
# energy = 0.022670
#FD = 17.48 T-atoms/1000 Angstroms^3

_cell_length_a           16.2315
_cell_length_b           8.9463
_cell_length_c           7.1491
_cell_angle_alpha        90.0000
_cell_angle_beta         153.8341
_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 0.20572 0.07128 0.39448
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.18548 0.25000 0.32978
O O_12_1 0.33054 0.03254 0.83092
O O_12_2 0.30287 0.00206 0.40815
Si Si2 0.51821 0.07078 0.33000
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.54502 0.25000 0.39960

_iza_sc_Energy_eV_TO2 = 0.022670

_iza_sc_FrameworkDensity = 17.475327

_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 16.231528634 8.946269799 7.149114226 2.684911257 0.205723568 0.071277274 0.394478015 0.518212173 0.070778842 0.329997520 0.185482246 0.329780060 0.330535184 0.032542131 0.830919054 0.302873787 0.002060748 0.408150447 0.545017322 0.399595039 0.022669513
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 1 1
# 0 13 1
# 1 13 1
# 1 18 1

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11_2_14343 Dupes Run TOTOPOL

CIF file