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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_48351_bgbmin.cif
# energy = 0.000284
#FD = 22.43 T-atoms/1000 Angstroms^3

_cell_length_a           4.9801
_cell_length_b           7.4234
_cell_length_c           9.6804
_cell_angle_alpha        90.0000
_cell_angle_beta         85.3521
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18920 0.17953 0.61278
O O_12_1 0.25219 0.18136 0.44584
O O_12_2 0.87181 0.13909 0.65059
O O_12_3 0.36720 0.02384 0.67925
O O_12_4 0.26519 0.12611 0.17512
Si Si2 0.31960 0.03623 0.32280

_iza_sc_Energy_eV_TO2 = 0.000284

_iza_sc_FrameworkDensity = 22.428054

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 22 4.980084323 7.423359911 9.680364173 1.489675929 0.189198490 0.179530289 0.612777176 0.319595624 0.036225577 0.322801213 0.252188849 0.181361773 0.445840094 0.871810894 0.139089390 0.650593797 0.367198707 0.023840337 0.679252761 0.265186533 0.126111206 0.175118003 0.000283785
# Graph Descriptor
# 14
# 2
# 0 0 
# 4
# 0 0 1
# 0 10 1
# 0 13 1
# 0 18 1

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14_2_48351 Dupes Run TOTOPOL

CIF file