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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_17901_bgbmin.cif
# energy = 0.682148
#FD = 20.99 T-atoms/1000 Angstroms^3

_cell_length_a           9.7474
_cell_length_b           9.2387
_cell_length_c           13.8815
_cell_angle_alpha        90.0000
_cell_angle_beta         142.4368
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25819 0.17016 0.10484
O O_11_1 0.00000 0.20914 1.00000
O O_11_2 0.25000 0.25000 1.00000
O O_11_3 0.27142 0.00000 0.09059
O O_12_1 0.50000 0.22381 0.70595
Si Si2 0.03491 0.17297 0.40588
O O_22_1 0.00000 0.22109 0.50000
O O_22_2 0.25000 0.25000 0.50000
O O_22_3 0.04994 0.00000 0.39027

_iza_sc_Energy_eV_TO2 = 0.682148

_iza_sc_FrameworkDensity = 20.994794

_iza_sc_avgTD10 = 969.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559 
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 19 9.747387567 9.238735659 13.881509117 2.485990820 0.258188281 0.170155099 0.104837955 0.034906234 0.172973205 0.405881670 0.209137922 0.271421237 0.090590611 0.499999615 0.223811950 0.705951190 0.221087324 0.049944587 0.390266047 0.682147730
# Graph Descriptor
# 12
# 2
# 0 0 
# 7
# 0 3 0
# 0 15 0
# 0 18 0
# 0 21 1
# 1 4 1
# 1 16 1
# 1 18 1

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12_2_17901 Dupes Run TOTOPOL

CIF file