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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_199900_bgbmin.cif
# energy = 0.090512
#FD = 17.89 T-atoms/1000 Angstroms^3

_cell_length_a           22.3446
_cell_length_b           7.9660
_cell_length_c           26.1874
_cell_angle_alpha        90.0000
_cell_angle_beta         171.7275
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32860 0.13285 0.25435
O O_11_1 0.50000 0.50000 0.50000
O O_11_2 0.08100 0.27739 0.01373
O O_12_1 0.16363 0.46635 0.00017
Si Si2 0.50000 0.36389 0.25000
O O_22_1 0.25000 0.25000 0.00000

_iza_sc_Energy_eV_TO2 = 0.090512

_iza_sc_FrameworkDensity = 17.892450

_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 22.344598021 7.965991273 26.187432054 2.997209640 0.328598556 0.132851709 0.254345867 0.363893722 0.080999268 0.277386115 0.013732787 0.163633196 0.466347858 0.000173062 0.090511978
# Graph Descriptor
# 15
# 2
# 0 2 
# 4
# 0 9 0
# 0 23 0
# 0 23 1
# 1 17 1

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15_2_199900 Dupes Run TOTOPOL

CIF file