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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_624032_bgbmin.cif
# energy = 0.139488
#FD = 25.00 T-atoms/1000 Angstroms^3

_cell_length_a           36.0168
_cell_length_b           24.0748
_cell_length_c           5.4122
_cell_angle_alpha        162.0465
_cell_angle_beta         19.1398
_cell_angle_gamma        173.6478
_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 0.24592 0.52037 0.76321
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.50000 1.00000 1.00000
O O_12_1 -0.05485 0.59754 0.40501
O O_12_2 0.47665 0.75565 0.50129
Si Si2 0.35568 0.19359 0.35694
O O_22_1 0.50000 0.50000 0.50000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.139488

_iza_sc_FrameworkDensity = 24.998389

_iza_sc_avgTD10 = 962.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562 
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{12}
4.6.4.6.6.10_{12}

#MMJT_TO_anneal_parms 18 36.016821494 24.074836001 5.412223773 2.828244366 0.334052225 3.030726170 0.245917428 0.520366908 0.763212792 0.355678210 0.193586596 0.356940060 -0.054854309 0.597542817 0.405006398 0.476653179 0.755653335 0.501294920 0.139487931
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 9 0
# 0 26 0
# 0 11 1
# 0 21 1
# 1 22 1
# 1 23 1

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2_2_624032 Dupes Run TOTOPOL

CIF file