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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_620817_bgbmin.cif
# energy = 0.021747
#FD = 24.68 T-atoms/1000 Angstroms^3

_cell_length_a           5.2864
_cell_length_b           18.8257
_cell_length_c           10.2449
_cell_angle_alpha        167.2561
_cell_angle_beta         132.5768
_cell_angle_gamma        51.2042
_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 0.37460 0.22576 0.57589
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.50000 0.50000 1.00000
O O_12_1 0.33755 0.00471 0.72274
O O_12_2 0.65856 0.59249 0.97153
Si Si2 0.37273 0.39832 0.42072
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.021747

_iza_sc_FrameworkDensity = 24.678241

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702 
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 18 5.286356469 18.825675823 10.244940175 2.919170002 2.313901356 0.893682040 0.374600400 0.225763084 0.575887004 0.372728766 0.398316350 0.420721979 0.337546154 0.004709417 0.722738222 0.658563927 0.592486032 0.971530472 0.021746601
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 9 0
# 0 23 0
# 0 18 1
# 0 23 1
# 1 13 1
# 1 22 1

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2_2_620817 Dupes Run TOTOPOL

CIF file