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CIF file

# This CIF file was created by TO_anneal version 1.007

data_91a_1_209_bgbmin.cif
# energy = 4.541416
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.6634
_cell_length_b           5.6634
_cell_length_c           7.4827
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 2 2'
_symmetry_Int_Tables_number 91

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27000 0.27000 0.82265
O O_11_1 0.40517 0.27265 0.14527
O O_11_2 0.23817 0.00000 0.75000
O O_11_3 0.50000 0.13417 1.00000

_iza_sc_Energy_eV_TO2 = 4.541416

_iza_sc_FrameworkDensity = 33.333333

_iza_sc_avgTD10 = 1138.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 47 74 105 145 190 239 299 362 428 507 589 673

loop_
_iza_sc_VertexSymbols
4.8.4.8_{5}.8_{6}.8_{8}

#MMJT_TO_anneal_parms 10 5.663404107 7.482662284 0.269999200 0.269999081 0.822651467 0.405166523 0.272654094 0.145266913 0.238169075 0.134171679 4.541416361
# Graph Descriptor
# 91
# 1
# 0 
# 3
# 0 11 0
# 0 19 0
# 0 26 0

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91a_1_209 Dupes Run TOTOPOL

CIF file