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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_38119_bgbmin.cif
# energy = 0.822287
#FD = 29.84 T-atoms/1000 Angstroms^3

_cell_length_a           14.6388
_cell_length_b           7.6387
_cell_length_c           5.6396
_cell_angle_alpha        90.0000
_cell_angle_beta         39.6187
_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 0.33645 0.20677 0.07716
O O_11_1 0.25000 0.25000 1.00000
O O_11_2 0.25000 0.25000 0.50000
O O_11_3 0.37316 0.00000 0.00392
O O_12_1 0.01135 0.18959 0.22728
Si Si2 0.06734 0.00000 0.61536
O O_22_1 0.00000 0.00000 0.50000
O O_22_2 0.00000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.822287

_iza_sc_FrameworkDensity = 29.840481

_iza_sc_avgTD10 = 1052.333

loop_
_iza_sc_CoordinationSequence
1 4 12 23 43 71 97 128 179 226 264 323 404 467 518 602 
1 4 12 26 42 66 102 140 164 216 288 334 372 458 556 620

loop_
_iza_sc_VertexSymbols
5.5.5.5.6.8_{2}
5_{2}.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 14 14.638792082 7.638680213 5.639646684 0.691477273 0.336445732 0.206765301 0.077161026 0.067338765 0.615359322 0.373161617 0.003922950 0.011354368 0.189591581 0.227278028 0.822286818
# Graph Descriptor
# 12
# 2
# 0 16 
# 6
# 0 15 0
# 0 16 0
# 0 18 0
# 0 23 1
# 1 4 1
# 1 5 1

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12_2_38119 Dupes Run TOTOPOL

CIF file