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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_4169_bgbmin.cif
# energy = 0.124151
#FD = 22.37 T-atoms/1000 Angstroms^3

_cell_length_a           6.0652
_cell_length_b           21.3271
_cell_length_c           6.8389
_cell_angle_alpha        90.0000
_cell_angle_beta         156.1510
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.70852 0.05398 0.52104
O O_11_1 0.37393 0.04714 0.04386
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.55041 0.12334 0.47995
Si Si2 0.71487 0.18483 0.48285
O O_22_1 0.38141 0.18271 0.00343
O O_22_2 0.54263 0.25000 0.45264

_iza_sc_Energy_eV_TO2 = 0.124151

_iza_sc_FrameworkDensity = 22.366144

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

#MMJT_TO_anneal_parms 21 6.065230841 21.327075409 6.838901707 2.725348631 0.708518762 0.053980815 0.521044217 0.714869926 0.184825830 0.482848086 0.373929441 0.047135541 0.043858229 0.550413951 0.123342779 0.479950319 0.381409059 0.182707208 0.003433715 0.542627872 0.452635761 0.124151164
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 4 0
# 0 13 0
# 0 0 1
# 1 4 1
# 1 18 1

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11_2_4169 Dupes Run TOTOPOL

CIF file