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CIF file

# This CIF file was created by TO_anneal version 1.006

data_12_2_26604_bgbmin.cif
# energy = 0.001153
#FD = 21.09 T-atoms/1000 Angstroms^3

_cell_length_a           13.5651
_cell_length_b           11.8782
_cell_length_c           4.9529
_cell_angle_alpha        90.0000
_cell_angle_beta         71.9187
_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 0.11613 0.24703 0.31852
O O_11_1 0.00000 0.20805 0.50000
O O_12_1 0.19571 0.14345 0.30154
O O_12_2 0.38112 0.21719 0.00000
O O_12_3 0.34922 0.14664 0.52650
Si Si2 0.31946 0.12669 0.23737
O O_22_1 0.35188 0.00000 0.12157

_iza_sc_Energy_eV_TO2 = 0.001153

_iza_sc_FrameworkDensity = 21.090100

_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 13.565090136 11.878169211 4.952944255 1.255218786 0.116132295 0.247033682 0.318520323 0.319456561 0.126689253 0.237371940 0.208054554 0.195707453 0.143446389 0.301537271 0.381120878 0.217189902 0.000002144 0.349215524 0.146644468 0.526499702 0.351880859 0.121570257 0.001152597
# Graph Descriptor
# 12
# 2
# 0 0 
# 5
# 0 4 0
# 0 0 1
# 0 15 1
# 0 16 1
# 1 18 1

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12_2_26604 Dupes Run TOTOPOL

CIF file