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CIF file

# This CIF file was created by TO_anneal version 1.009

data_104_2_5417_bgbmin.cif
# energy = 0.453523
#FD = 33.09 T-atoms/1000 Angstroms^3

_cell_length_a           9.4464
_cell_length_b           9.4464
_cell_length_c           5.4179
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 n c'
_symmetry_Int_Tables_number 104

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00166 0.25319 0.00000
O O_12_1 0.08911 0.39095 0.00728
O O_12_2 0.29555 0.17482 0.00557
O O_12_3 0.06160 0.17483 0.25529
O O_12_4 0.30996 0.44570 0.23921
Si Si2 0.25924 0.35446 0.00379

_iza_sc_Energy_eV_TO2 = 0.453523

_iza_sc_FrameworkDensity = 33.094186

_iza_sc_avgTD10 = 1177.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 67 103 147 199 259 327 403 487 579 679 787 
1 4 10 21 39 67 103 147 199 259 327 403 487 579 679 787

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 19 9.446423498 5.417930784 0.001662553 0.253192386 0.259240925 0.354455505 0.003794936 0.089109198 0.390952682 0.007281948 0.295553465 0.174823817 0.005568607 0.061601160 0.174829074 0.255285653 0.309955174 0.445697657 0.239208208 0.453522874
# Graph Descriptor
# 104
# 2
# 0 0 
# 4
# 0 0 1
# 0 5 1
# 0 17 1
# 0 18 1

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104_2_5417 Dupes Run TOTOPOL

CIF file