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CIF file

# This CIF file was created by the TO_anneal program

data_107_2_17p_bgbmin.cif
# energy = 0.026526
#FD = 16.37 T-atoms/1000 Angstroms^3

_cell_length_a         9.9227
_cell_length_b           9.9227
_cell_length_c           9.9254
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M   'I 4 m m'
_symmetry_Int_Tables_number 107

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si0 0.15636 0.15636 0.00000
O O_00_1 0.00000, 0.18873, 0.03233
O O_01_2 0.18879, 0.18879, -0.15630
O O_01_3 0.25000, 0.25000, 0.09370
Si Si1 0.15636 0.15636 -0.31259
O O_11_1 0.00000, 0.18873, -0.34492

_iza_sc_Energy_eV_TO2 = 0.026526

_iza_sc_FrameworkDensity = 16.372340

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}
# Graph Descriptor
# 107
# 2
# 6 6 
# 4
# 0 10 0
# 0 0 1
# 0 8 1
# 1 10 1

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107_2_17p Dupes Run TOTOPOL

CIF file