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CIF file

# This CIF file was created by TO_anneal version 1.009

data_122_2_90732_bgbmin.cif
# energy = 0.000203
#FD = 23.67 T-atoms/1000 Angstroms^3

_cell_length_a           4.7504
_cell_length_b           4.7504
_cell_length_c           22.4623
_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 0.00000 0.50000 0.08333
O O_11_1 0.12308 0.75000 0.12500
O O_12_1 0.25000 0.37689 0.04167
Si Si2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.000203

_iza_sc_FrameworkDensity = 23.674139

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564 
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

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

#MMJT_TO_anneal_parms 7 4.750362593 22.462264306 0.083329745 0.123078060 0.250004613 0.376891966 0.041666309 0.000202997
# Graph Descriptor
# 122
# 2
# 2 8 
# 2
# 0 17 0
# 0 0 1

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122_2_90732 Dupes Run TOTOPOL

CIF file