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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_627520_bgbmin.cif
# energy = 0.671259
#FD = 32.20 T-atoms/1000 Angstroms^3

_cell_length_a           23.1381
_cell_length_b           7.6486
_cell_length_c           6.0266
_cell_angle_alpha        145.4311
_cell_angle_beta         31.9258
_cell_angle_gamma        167.2675
_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 0.07781 0.44205 0.01119
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.15783 0.57915 -0.36223
O O_12_2 -0.18377 -0.00077 0.35981
O O_12_3 0.58929 0.66041 1.10131
Si Si2 0.37045 0.34949 0.60166
O O_22_1 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.671259

_iza_sc_FrameworkDensity = 32.200985

_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 23.138065882 7.648622749 6.026597845 2.538251837 0.557210344 2.919367783 0.077812335 0.442054316 0.011185817 0.370450055 0.349494907 0.601660109 0.157831921 0.579146535 -0.362231286 -0.183772697 -0.000769829 0.359810104 0.589288010 0.660414686 1.101306285 0.671258665
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 5 1
# 0 10 1
# 0 24 1
# 1 26 1

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2_2_627520 Dupes Run TOTOPOL

CIF file