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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_38111_bgbmin.cif
# energy = 0.887610
#FD = 26.90 T-atoms/1000 Angstroms^3

_cell_length_a           35.7576
_cell_length_b           7.5535
_cell_length_c           5.7317
_cell_angle_alpha        90.0000
_cell_angle_beta         163.2550
_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 0.32704 0.20861 0.71107
O O_11_1 0.25000 0.25000 1.00000
O O_11_2 0.25000 0.25000 0.50000
O O_11_3 0.36065 0.00000 0.91072
O O_12_1 0.03507 0.18701 0.46297
Si Si2 0.04237 0.00000 0.99987
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 = 0.887610

_iza_sc_FrameworkDensity = 26.904023

_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 35.757613722 7.553508987 5.731712054 2.849337295 0.327039337 0.208612526 0.711072506 0.042374610 0.999872800 0.360645139 0.910722183 0.035065374 0.187011476 0.462968350 0.887610446
# Graph Descriptor
# 12
# 2
# 0 16 
# 6
# 0 15 0
# 0 16 0
# 0 18 0
# 0 22 1
# 1 4 1
# 1 5 1

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12_2_38111 Dupes Run TOTOPOL

CIF file