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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_201415_bgbmin.cif
# energy = 0.092223
#FD = 17.39 T-atoms/1000 Angstroms^3

_cell_length_a           22.5936
_cell_length_b           8.1715
_cell_length_c           19.3074
_cell_angle_alpha        90.0000
_cell_angle_beta         11.1639
_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 0.37088 0.13463 0.20218
O O_11_1 0.00000 0.50000 0.50000
O O_11_2 0.15333 0.26448 0.41158
O O_12_1 0.17720 0.04032 0.48592
Si Si2 0.50000 0.35980 0.25000
O O_22_1 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.092223

_iza_sc_FrameworkDensity = 17.387217

_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 22.593559059 8.171496176 19.307390471 0.194846617 0.370884661 0.134634066 0.202178048 0.359795972 0.153325438 0.264479529 0.411580485 0.177198720 0.040319255 0.485917877 0.092222751
# Graph Descriptor
# 15
# 2
# 0 2 
# 4
# 0 13 0
# 0 24 0
# 0 18 1
# 1 18 1

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15_2_201415 Dupes Run TOTOPOL

CIF file