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CIF file

# This CIF file was created by TO_anneal version 1.006

data_12_2_24343_bgbmin.cif
# energy = 0.001144
#FD = 20.90 T-atoms/1000 Angstroms^3

_cell_length_a           13.6957
_cell_length_b           11.8693
_cell_length_c           4.9716
_cell_angle_alpha        90.0000
_cell_angle_beta         108.6767
_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 0.11650 0.24793 0.17423
O O_11_1 0.00000 0.20955 1.00000
O O_12_1 0.19434 0.14366 0.18579
O O_12_2 0.35095 0.14562 0.98319
O O_12_3 0.37691 0.21728 0.50534
Si Si2 0.31758 0.12649 0.26489
O O_22_1 0.34839 0.00000 0.38393

_iza_sc_Energy_eV_TO2 = 0.001144

_iza_sc_FrameworkDensity = 20.898056

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 22 13.695696124 11.869261592 4.971646327 1.896766846 0.116503294 0.247927775 0.174230551 0.317579924 0.126491283 0.264893114 0.209552573 0.194341354 0.143662105 0.185793919 0.350951974 0.145623605 0.983193312 0.376909142 0.217282218 0.505344557 0.348385059 0.383932190 0.001144168
# Graph Descriptor
# 12
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 15 1
# 0 16 1
# 1 18 1

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12_2_24343 Dupes Run TOTOPOL

CIF file