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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_309146_bgbmin.cif
# energy = 0.251821
#FD = 22.99 T-atoms/1000 Angstroms^3

_cell_length_a           13.4919
_cell_length_b           7.1257
_cell_length_c           10.8575
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28209 0.62820 0.12462
O O_11_1 0.25000 0.51113 0.25000
O O_11_2 0.29526 0.50000 0.00000
O O_12_1 0.18647 0.74956 0.10698
O O_13_1 0.37981 0.76915 0.14040
Si Si2 0.10942 0.91084 0.13161
O O_22_1 0.09897 1.00000 0.00000
O O_22_2 0.00000 0.82850 0.16520
O O_23_1 0.35022 1.06023 0.26236
Si Si3 0.38690 0.00000 0.12505
O O_33_1 0.31859 1.00000 0.00000
O O_33_2 0.50000 0.07269 0.10607

_iza_sc_Energy_eV_TO2 = 0.251821

_iza_sc_FrameworkDensity = 22.991978

_iza_sc_avgTD10 = 767.667

loop_
_iza_sc_CoordinationSequence
1 4 10 21 34 48 70 100 130 159 194 236 282 332 384 439 
1 4 9 18 33 52 73 96 123 158 199 239 280 329 383 438 
1 4 9 18 33 52 73 96 123 158 199 239 280 329 383 438

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.6.8_{2}
4.4.4.6.8.8
4.4.4.6.8.8

#MMJT_TO_anneal_parms 29 13.491927374 7.125728817 10.857544674 0.282093803 0.628203051 0.124620245 0.109416414 0.910837971 0.131605967 0.386902289 0.000000170 0.125048759 0.511125408 0.295260405 0.186468811 0.749559207 0.106984377 0.379812975 0.769154731 0.140397448 0.098967624 0.828495950 0.165198005 0.350220802 1.060225584 0.262361777 0.318590701 0.072688803 0.106071788 0.251820569
# Graph Descriptor
# 53
# 3
# 0 0 0 
# 9
# 0 3 0
# 0 7 0
# 0 0 1
# 0 1 2
# 1 8 1
# 1 21 1
# 1 4 2
# 2 6 2
# 2 24 2

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53_3_309146 Dupes Run TOTOPOL

CIF file