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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_643529_bgbmin.cif
# energy = 0.095682
#FD = 24.89 T-atoms/1000 Angstroms^3

_cell_length_a           19.5250
_cell_length_b           5.5316
_cell_length_c           12.7668
_cell_angle_alpha        155.0795
_cell_angle_beta         161.0358
_cell_angle_gamma        21.6337
_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 0.15785 0.00003 0.62878
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.34036 0.23327 1.02949
O O_12_2 0.30360 0.23375 0.49271
Si Si2 0.28380 0.00000 0.25484
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.095682

_iza_sc_FrameworkDensity = 24.891707

_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 19.524958676 5.531564144 12.766816415 2.706648080 2.810604654 0.377578472 0.157854089 0.000033354 0.628775285 0.283803207 0.000002622 0.254836249 0.340362206 0.233273543 1.029485884 0.303599877 0.233749003 0.492713220 0.095682408
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 10 0
# 0 13 0
# 0 4 1
# 0 6 1
# 1 12 1
# 1 19 1

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2_2_643529 Dupes Run TOTOPOL

CIF file