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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626734_bgbmin.cif
# energy = 0.052379
#FD = 21.38 T-atoms/1000 Angstroms^3

_cell_length_a           16.9232
_cell_length_b           6.8498
_cell_length_c           9.7885
_cell_angle_alpha        151.5666
_cell_angle_beta         20.2864
_cell_angle_gamma        144.6975
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.01161 0.43183 0.16771
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.25644 0.51460 -0.24885
O O_12_2 0.17507 0.57042 0.65182
O O_12_3 0.06149 0.19934 0.38125
Si Si2 0.25035 0.82362 0.81908
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.052379

_iza_sc_FrameworkDensity = 21.383939

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 16.923222239 6.849776125 9.788513537 2.645335867 0.354064110 2.525446929 0.011613787 0.431833553 0.167712992 0.250354042 0.823620980 0.819083689 0.256436928 0.514604318 -0.248847915 0.175067725 0.570416365 0.651824358 0.061494381 0.199339970 0.381246193 0.052379476
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 13 1
# 0 17 1
# 1 25 1

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2_2_626734 Dupes Run TOTOPOL

CIF file