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CIF file

# This CIF file was created by TO_anneal version 1.009

data_53_2_1316_bgbmin.cif
# energy = 0.064228
#FD = 17.52 T-atoms/1000 Angstroms^3

_cell_length_a           16.2110
_cell_length_b           5.2611
_cell_length_c           8.0317
_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 0.32510 0.25000 0.11778
O O_11_1 0.25000 0.25003 0.25000
O O_11_2 0.31875 1.00000 0.00000
O O_11_3 0.31878 0.50000 0.00000
O O_12_1 0.41451 0.24996 0.21906
Si Si2 0.50000 0.24999 0.11352
O O_22_1 0.50000 1.00000 0.00000
O O_22_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.064228

_iza_sc_FrameworkDensity = 17.518047

_iza_sc_avgTD10 = 756.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 51 72 96 126 160 196 235 281 331 382 436 
1 4 8 16 30 48 66 92 128 158 182 230 294 330 354 430

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{2}
4.4.4.4.10_{2}.0

#MMJT_TO_anneal_parms 14 16.211021582 5.261142908 8.031655685 0.325102073 0.249998619 0.117777430 0.249994774 0.113516557 0.250033627 0.318754554 0.318779509 0.414511856 0.249964391 0.219062238 0.064228224
# Graph Descriptor
# 53
# 2
# 0 12 
# 6
# 0 3 0
# 0 6 0
# 0 7 0
# 0 0 1
# 1 6 1
# 1 7 1

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53_2_1316 Dupes Run TOTOPOL

CIF file