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CIF file

# This CIF file was created by TO_anneal version 1.006

data_12_2_11556_bgbmin.cif
# energy = 0.290507
#FD = 24.44 T-atoms/1000 Angstroms^3

_cell_length_a           5.4520
_cell_length_b           14.3140
_cell_length_c           8.8143
_cell_angle_alpha        90.0000
_cell_angle_beta         107.8810
_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 0.24887 0.10365 0.00000
O O_11_1 0.00000 0.16157 1.00000
O O_11_2 0.50000 0.16011 1.00000
O O_11_3 0.28757 0.00000 0.08136
O O_12_1 0.15118 0.09660 0.80519
Si Si2 0.08925 0.18672 0.68021
O O_22_1 0.00000 0.14581 0.50000
O O_22_2 0.35071 0.24991 0.70313

_iza_sc_Energy_eV_TO2 = 0.290507

_iza_sc_FrameworkDensity = 24.440937

_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 21 5.451975829 14.314028040 8.814301365 1.882878059 0.248866498 0.103653360 0.000000353 0.089249580 0.186716971 0.680209207 0.161571631 0.160112793 0.287569690 0.081363339 0.151183527 0.096596450 0.805192612 0.145812461 0.350712272 0.249910320 0.703131456 0.290507491
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 6 0
# 0 18 0
# 0 2 1
# 1 4 1
# 1 21 1

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12_2_11556 Dupes Run TOTOPOL

CIF file