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CIF file

# This CIF file was created by TO_anneal version 1.009

data_24_2_10353_bgbmin.cif
# energy = 0.008587
#FD = 16.29 T-atoms/1000 Angstroms^3

_cell_length_a           9.9444
_cell_length_b           9.8627
_cell_length_c           10.0120
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 21 21 21'
_symmetry_Int_Tables_number 24

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13063 0.15428 0.09631
O O_11_1 0.00000 0.25000 0.07820
O O_11_2 0.25000 0.20855 0.00000
O O_12_1 0.18075 0.15890 0.25001
O O_12_2 0.09222 0.00001 0.05583
Si Si2 0.13063 0.15427 0.40370
O O_22_1 0.00000 0.25000 0.42183
O O_22_2 0.25000 0.20853 0.50000

_iza_sc_Energy_eV_TO2 = 0.008587

_iza_sc_FrameworkDensity = 16.293897

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 19 9.944394989 9.862745590 10.011953284 0.130626603 0.154275857 0.096312488 0.130627199 0.154267002 0.403698546 0.078196170 0.208547651 0.180750291 0.158899746 0.250008195 0.092222917 0.000005829 0.055833084 0.421830875 0.208534423 0.008587419
# Graph Descriptor
# 24
# 2
# 0 0 
# 6
# 0 13 0
# 0 19 0
# 0 0 1
# 0 25 1
# 1 13 1
# 1 20 1

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24_2_10353 Dupes Run TOTOPOL

CIF file