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CIF file

# This CIF file was created by TO_anneal version 1.006

data_129_2_65_bgbmin.cif
# energy = 0.015299
#FD = 16.45 T-atoms/1000 Angstroms^3

_cell_length_a           10.0879
_cell_length_b           10.0879
_cell_length_c           9.5597
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n m m:1'
_symmetry_Int_Tables_number 129

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15182 0.34818 0.08421
O O_11_1 0.00000 0.31443 0.04247
O O_11_2 0.25000 0.25000 0.00000
O O_12_1 0.17286 0.32714 0.24998
Si Si2 0.15183 0.34817 0.41575
O O_22_1 0.00000 0.31442 0.45747
O O_22_2 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.015299

_iza_sc_FrameworkDensity = 16.446753

_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}

#MMJT_TO_anneal_parms 12 10.087850775 9.559661224 0.348177042 0.084212435 0.348170452 0.415753650 0.314428817 0.042465442 0.327142102 0.249983661 0.314417939 0.457473758 0.015299441
# Graph Descriptor
# 129
# 2
# 12 12 
# 5
# 0 4 0
# 0 16 0
# 0 0 1
# 1 4 1
# 1 17 1

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129_2_65 Dupes Run TOTOPOL

CIF file