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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_28868_bgbmin.cif
# energy = 0.027916
#FD = 22.08 T-atoms/1000 Angstroms^3

_cell_length_a           5.2892
_cell_length_b           14.4943
_cell_length_c           7.5543
_cell_angle_alpha        90.0000
_cell_angle_beta         69.7779
_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 0.30366 0.10824 0.40967
O O_11_1 0.00000 0.14905 0.50000
O O_11_2 0.50000 0.16258 0.50000
O O_11_3 0.30289 0.00000 0.46229
O O_12_1 0.41126 0.11998 0.18327
Si Si2 0.50000 0.18644 1.00000
O O_22_1 0.25000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.027916

_iza_sc_FrameworkDensity = 22.081634

_iza_sc_avgTD10 = 933.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 63 85 114 155 199 240 283 340 409 472 533 
1 4 12 25 38 59 90 122 154 188 238 297 348 399 460 540

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
6.6.6.6.6.6_{2}

#MMJT_TO_anneal_parms 15 5.289169990 14.494283461 7.554336737 1.217854339 0.303662874 0.108240721 0.409670230 0.186438782 0.149051371 0.162580154 0.302886905 0.462292948 0.411259828 0.119975922 0.183274359 0.027915843
# Graph Descriptor
# 12
# 2
# 0 6 
# 5
# 0 4 0
# 0 7 0
# 0 18 0
# 0 2 1
# 1 17 1

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12_2_28868 Dupes Run TOTOPOL

CIF file