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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_201453_bgbmin.cif
# energy = 0.076977
#FD = 18.10 T-atoms/1000 Angstroms^3

_cell_length_a           16.9797
_cell_length_b           7.8819
_cell_length_c           5.1866
_cell_angle_alpha        90.0000
_cell_angle_beta         107.1786
_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 0.32517 0.11767 0.10860
O O_11_1 0.25000 0.25000 0.00000
O O_11_2 0.31889 0.03023 0.38536
O O_12_1 0.41412 0.22175 0.16858
Si Si2 0.50000 0.11568 0.25000
O O_22_1 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.076977

_iza_sc_FrameworkDensity = 18.095033

_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 16.979682584 7.881934678 5.186558793 1.870619123 0.325167874 0.117673437 0.108595275 0.115681611 0.318890867 0.030230630 0.385362069 0.414116169 0.221751605 0.168584063 0.076976960
# Graph Descriptor
# 15
# 2
# 0 2 
# 4
# 0 17 0
# 0 19 0
# 0 0 1
# 1 13 1

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15_2_201453 Dupes Run TOTOPOL

CIF file