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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_624922_bgbmin.cif
# energy = 0.065743
#FD = 23.35 T-atoms/1000 Angstroms^3

_cell_length_a           6.5320
_cell_length_b           4.8974
_cell_length_c           6.8151
_cell_angle_alpha        107.7582
_cell_angle_beta         120.1914
_cell_angle_gamma        95.2839
_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 0.02025 0.07734 0.25872
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.27593 0.32213 0.50811
O O_12_2 0.00980 0.22803 0.69847
O O_12_3 0.20413 0.78106 0.77079
Si Si2 0.24671 0.45373 0.74370
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.065743

_iza_sc_FrameworkDensity = 23.351370

_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 6.532025345 4.897403658 6.815065536 1.880735873 2.097735864 1.663018070 0.020250978 0.077336694 0.258717438 0.246708762 0.453726016 0.743703393 0.275934594 0.322133648 0.508111315 0.009803206 0.228029514 0.698468457 0.204134780 0.781064163 0.770794828 0.065743057
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 10 1
# 0 13 1
# 1 23 1

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2_2_624922 Dupes Run TOTOPOL

CIF file