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CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_152007_bgbmin.cif
# energy = 0.988773
#FD = 23.82 T-atoms/1000 Angstroms^3

_cell_length_a           8.6368
_cell_length_b           4.3181
_cell_length_c           16.5481
_cell_angle_alpha        90.0000
_cell_angle_beta         32.9744
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27407 0.27889 0.07133
O O_11_1 0.00000 0.30807 0.25000
O O_11_2 0.50000 1.00000 0.50000
O O_11_3 0.50000 0.50000 0.50000
O O_12_1 0.25207 0.49969 0.49896
Si Si2 0.22629 0.27874 0.42834
O O_22_1 0.50000 0.30498 0.25000
O O_22_2 0.00000 1.00000 0.00000
O O_22_3 0.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.988773

_iza_sc_FrameworkDensity = 23.817042

_iza_sc_avgTD10 = 1253.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749 
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.6_{2}
6.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 15 8.636774717 4.318097171 16.548092479 0.575512444 0.274074039 0.278887325 0.071331861 0.226291821 0.278741392 0.428344676 0.308073497 0.252071773 0.499685881 0.498964631 0.304983954 0.988773008
# Graph Descriptor
# 13
# 2
# 0 0 
# 7
# 0 3 0
# 0 15 0
# 0 17 0
# 0 24 1
# 1 6 1
# 1 10 1
# 1 12 1

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13_2_152007 Dupes Run TOTOPOL

CIF file