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CIF file

# This CIF file was created by TO_anneal version 1.009

data_137_2_127_bgbmin.cif
# energy = 0.009656
#FD = 16.59 T-atoms/1000 Angstroms^3

_cell_length_a           13.5941
_cell_length_b           13.5941
_cell_length_c           10.4369
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 42/n m c:1'
_symmetry_Int_Tables_number 137

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27381 0.11860 0.02638
O O_11_1 0.16649 0.16649 0.00000
O O_11_2 0.26410 0.00000 0.03193
O O_12_1 0.14997 0.34785 0.08824
O O_12_2 0.31675 0.15902 0.16160
Si Si2 0.10986 0.38147 0.22771
O O_22_1 0.10637 0.50000 0.23416
O O_22_2 0.00000 0.33789 0.24995

_iza_sc_Energy_eV_TO2 = 0.009656

_iza_sc_FrameworkDensity = 16.591283

_iza_sc_avgTD10 = 700.500

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 45 65 90 118 145 175 212 257 306 350 394 
1 4 9 17 30 48 68 87 109 142 184 224 255 287 338 406

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.4.4.6.6.6

#MMJT_TO_anneal_parms 21 13.594089045 10.436858061 0.273807904 0.118604477 0.026379910 0.109862410 0.381469391 0.227706737 0.166492610 0.264099406 0.031926393 0.149972342 0.347850182 0.088237154 0.316750524 0.159017611 0.161597285 0.106369319 0.234161054 0.337892607 0.249949545 0.009656462
# Graph Descriptor
# 137
# 2
# 0 0 
# 6
# 0 9 0
# 0 23 0
# 0 9 1
# 0 14 1
# 1 24 1
# 1 25 1

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137_2_127 Dupes Run TOTOPOL

CIF file