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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_36847_bgbmin.cif
# energy = 0.545051
#FD = 20.73 T-atoms/1000 Angstroms^3

_cell_length_a           10.4846
_cell_length_b           14.0228
_cell_length_c           4.9058
_cell_angle_alpha        90.0000
_cell_angle_beta         53.3811
_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 0.19360 0.18327 0.29677
O O_11_1 0.00000 0.17014 0.50000
O O_11_2 0.25000 0.25000 1.00000
O O_11_3 0.25000 0.25000 0.50000
O O_12_1 0.29937 0.10043 1.00000
Si Si2 0.39090 0.00000 0.88943
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.50000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.545051

_iza_sc_FrameworkDensity = 20.728677

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619 
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 13 10.484607150 14.022843505 4.905811789 0.931676367 0.193601063 0.183274014 0.296774126 0.390901870 0.889434840 0.170138930 0.299368997 0.100426580 0.999999640 0.545050755
# Graph Descriptor
# 12
# 2
# 0 16 
# 6
# 0 4 0
# 0 15 0
# 0 16 0
# 0 2 1
# 1 7 1
# 1 8 1

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12_2_36847 Dupes Run TOTOPOL

CIF file