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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_620309_bgbmin.cif
# energy = 0.101732
#FD = 24.88 T-atoms/1000 Angstroms^3

_cell_length_a           28.0118
_cell_length_b           5.5390
_cell_length_c           16.6644
_cell_angle_alpha        154.5672
_cell_angle_beta         171.2354
_cell_angle_gamma        24.0911
_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 0.25007 0.30463 0.46544
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.50000 0.50000 1.00000
O O_12_1 0.01317 0.90071 0.20859
O O_12_2 0.52145 0.17695 0.36184
Si Si2 0.12338 0.44421 0.78177
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.101732

_iza_sc_FrameworkDensity = 24.875137

_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 28.011778190 5.539007128 16.664415615 2.697706496 2.988622382 0.420468651 0.250070386 0.304628656 0.465444792 0.123380769 0.444211493 0.781773644 0.013167269 0.900714862 0.208586852 0.521448835 0.176951141 0.361843864 0.101732154
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 9 0
# 0 23 0
# 0 16 1
# 0 20 1
# 1 10 1
# 1 13 1

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2_2_620309 Dupes Run TOTOPOL

CIF file