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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626789_bgbmin.cif
# energy = 0.029317
#FD = 21.97 T-atoms/1000 Angstroms^3

_cell_length_a           20.3769
_cell_length_b           4.8581
_cell_length_c           9.6595
_cell_angle_alpha        138.4205
_cell_angle_beta         19.6835
_cell_angle_gamma        125.9626
_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 0.00000 0.44386 0.24454
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.23965 0.27397 0.78446
O O_12_2 -0.20435 0.66365 0.84730
O O_12_3 -0.05647 -0.12976 0.40589
Si Si2 0.25320 0.55527 1.00000
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.029317

_iza_sc_FrameworkDensity = 21.966617

_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 20.376936183 4.858145063 9.659469263 2.415893796 0.343542026 2.198462801 0.000000746 0.443863334 0.244542703 0.253199279 0.555271403 0.999998793 0.239654732 0.273966278 0.784457257 -0.204353062 0.663651417 0.847300812 -0.056469490 -0.129759795 0.405885311 0.029316743
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 14 1
# 0 17 1
# 1 22 1

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2_2_626789 Dupes Run TOTOPOL

CIF file