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CIF file

# This CIF file was created by TO_anneal version 1.007

data_122_1_36_bgbmin.cif
# energy = 2.228834
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.2326
_cell_length_b           5.2326
_cell_length_c           17.5312
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 2 d'
_symmetry_Int_Tables_number 122

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28914 0.53859 0.07434
O O_11_1 0.39824 0.75589 0.00696
O O_11_2 0.36003 0.25000 0.12500
O O_11_3 0.11744 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 2.228834

_iza_sc_FrameworkDensity = 33.333332

_iza_sc_avgTD10 = 1212.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 48 76 112 154 204 258 320 388 464 544 632 726

loop_
_iza_sc_VertexSymbols
4.10_{16}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 10 5.232568255 17.531192251 0.289143172 0.538593577 0.074343984 0.398240731 0.755887122 0.006964259 0.360030978 0.117438744 2.228833691
# Graph Descriptor
# 122
# 1
# 0 
# 3
# 0 10 0
# 0 21 0
# 0 22 0

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122_1_36 Dupes Run TOTOPOL

CIF file