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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_545997_bgbmin.cif
# energy = 0.685134
#FD = 15.49 T-atoms/1000 Angstroms^3

_cell_length_a           7.6604
_cell_length_b           7.6604
_cell_length_c           26.4114
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11212 0.16531 0.05530
O O_11_1 0.00000 1.00000 0.04482
O O_11_2 0.20821 0.20821 0.00000
O O_12_1 0.00000 0.33025 0.07338
O O_12_2 0.17381 0.04814 0.10496
Si Si2 0.00000 0.50000 0.10991

_iza_sc_Energy_eV_TO2 = 0.685134

_iza_sc_FrameworkDensity = 15.485054

_iza_sc_avgTD10 = 645.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 22 38 64 79 108 140 165 205 245 284 333 378 
1 4 8 13 22 38 64 84 102 143 172 194 254 288 318 395

loop_
_iza_sc_VertexSymbols
3.13_{20}.4.4.13_{4}.13_{8}
3.13_{16}.4.4.13_{4}.13_{4}

#MMJT_TO_anneal_parms 14 7.660434055 26.411420803 0.112119955 0.165308078 0.055304062 0.109912226 0.044819490 0.208207385 0.000001279 0.330246882 0.073380912 0.173813676 0.048141412 0.104960601 0.685133739
# Graph Descriptor
# 98
# 2
# 0 2 
# 4
# 0 3 0
# 0 15 0
# 0 0 1
# 0 10 1

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98_2_545997 Dupes Run TOTOPOL

CIF file