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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_201566_bgbmin.cif
# energy = 0.630425
#FD = 21.61 T-atoms/1000 Angstroms^3

_cell_length_a           16.3509
_cell_length_b           8.1571
_cell_length_c           4.6956
_cell_angle_alpha        90.0000
_cell_angle_beta         117.5511
_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 0.20213 0.11013 0.12687
O O_11_1 0.25000 0.25000 0.00000
O O_11_2 0.27460 0.43382 0.50000
O O_12_1 0.09986 0.19441 0.00000
Si Si2 0.50000 0.38387 0.25000
O O_22_1 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.630425

_iza_sc_FrameworkDensity = 21.611464

_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 16.350902324 8.157108661 4.695610284 2.051653847 0.202131452 0.110127548 0.126866733 0.383865577 0.274596288 0.433824715 0.499999372 0.099857349 0.194411612 0.000000504 0.630424721
# Graph Descriptor
# 15
# 2
# 0 2 
# 4
# 0 17 0
# 0 19 0
# 0 17 1
# 1 15 1

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15_2_201566 Dupes Run TOTOPOL

CIF file