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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626661_bgbmin.cif
# energy = 0.556505
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           10.5897
_cell_length_b           9.0767
_cell_length_c           4.4013
_cell_angle_alpha        57.5632
_cell_angle_beta         36.4057
_cell_angle_gamma        32.3781
_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 0.00039 0.17999 0.00000
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.32196 0.10006 0.35147
O O_12_2 -0.30661 0.53583 1.08436
O O_12_3 0.76865 -0.00664 -0.06090
Si Si2 0.33824 0.27694 0.31510
O O_22_1 0.00000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.556505

_iza_sc_FrameworkDensity = 33.332134

_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 10.589748248 9.076659530 4.401340258 1.004667861 0.635399986 0.565104059 0.000393787 0.179990337 0.000004579 0.338237642 0.276942152 0.315099944 0.321955701 0.100060251 0.351472933 -0.306613085 0.535834370 1.084361122 0.768652162 -0.006644056 -0.060900136 0.556504752
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 12 1
# 0 18 1
# 1 14 1

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2_2_626661 Dupes Run TOTOPOL

CIF file