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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_651448_bgbmin.cif
# energy = 0.035458
#FD = 21.60 T-atoms/1000 Angstroms^3

_cell_length_a           22.0738
_cell_length_b           6.5300
_cell_length_c           6.9031
_cell_angle_alpha        42.2560
_cell_angle_beta         153.0447
_cell_angle_gamma        154.3053
_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 0.24886 0.42914 0.83037
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.26595 0.20539 0.86390
O O_12_2 0.41305 0.63238 1.33167
O O_12_3 0.32340 -0.10667 0.63289
Si Si2 0.50000 0.52729 0.21432
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.035458

_iza_sc_FrameworkDensity = 21.596535

_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 22.073788009 6.529960979 6.903121436 0.737506754 2.671134712 2.693136316 0.248856048 0.429136617 0.830370475 0.499999886 0.527293688 0.214320955 0.265945028 0.205390476 0.863895978 0.413053620 0.632379695 1.331666963 0.323397328 -0.106673461 0.632885882 0.035457955
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 1 1
# 0 23 1
# 0 25 1
# 1 21 1

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2_2_651448 Dupes Run TOTOPOL

CIF file