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CIF file

# This CIF file was created by TO_anneal version 1.007

data_24_1_7_bgbmin.cif
# energy = 3.304064
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.0362
_cell_length_b           5.7456
_cell_length_c           4.6227
_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 0.15826 0.06990 0.50000
O O_11_1 0.28514 0.20006 0.25424
O O_11_2 0.00000 0.25000 0.50000
O O_11_3 0.05385 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 3.304064

_iza_sc_FrameworkDensity = 33.333292

_iza_sc_avgTD10 = 1160.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 66 102 144 196 254 322 396 480 570 670 776

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{12}

#MMJT_TO_anneal_parms 11 9.036184890 5.745554209 4.622689697 0.158256053 0.069903242 0.499997152 0.285141477 0.200059841 0.254244051 0.499998470 0.053852395 3.304063672
# Graph Descriptor
# 24
# 1
# 0 
# 3
# 0 9 0
# 0 13 0
# 0 25 0

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24_1_7 Dupes Run TOTOPOL

CIF file