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CIF file

# This CIF file was created by TO_anneal version 1.009

data_138_2_16599_bgbmin.cif
# energy = 0.230261
#FD = 22.42 T-atoms/1000 Angstroms^3

_cell_length_a           16.1982
_cell_length_b           16.1982
_cell_length_c           5.4398
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 42/n c m:1'
_symmetry_Int_Tables_number 138

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03666 0.15638 0.24120
O O_11_1 0.13811 0.13811 0.25000
O O_11_2 0.00002 0.11606 0.49075
O O_12_1 0.00014 0.24995 0.73741
Si Si2 0.03674 0.34358 0.73280
O O_22_1 0.00002 0.38370 0.98241
O O_22_2 0.13823 0.36177 0.73498

_iza_sc_Energy_eV_TO2 = 0.230261

_iza_sc_FrameworkDensity = 22.419782

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557 
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{48}
4.6.4.6.6.12_{48}

#MMJT_TO_anneal_parms 20 16.198169659 5.439847355 0.036661761 0.156377956 0.241200156 0.036735969 0.343578475 0.732798226 0.138106894 0.000021271 0.116058017 0.490754356 0.000141786 0.249949640 0.737410359 0.000023175 0.383696670 0.982412581 0.361774066 0.734978881 0.230260631
# Graph Descriptor
# 138
# 2
# 0 0 
# 5
# 0 13 0
# 0 29 0
# 0 30 1
# 1 29 1
# 1 31 1

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138_2_16599 Dupes Run TOTOPOL

CIF file