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CIF file

# This CIF file was created by TO_anneal version 1.009

data_20_2_28238_bgbmin.cif
# energy = 0.036031
#FD = 19.61 T-atoms/1000 Angstroms^3

_cell_length_a           16.0072
_cell_length_b           7.5098
_cell_length_c           5.0907
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 21'
_symmetry_Int_Tables_number 20

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.30042 0.29316 0.05928
O O_11_1 0.27449 0.27154 0.36664
O O_11_2 0.32093 0.50000 0.00000
O O_12_1 0.38327 0.17825 0.00000
Si Si2 0.06014 0.50000 0.50000
O O_22_1 0.50000 0.00004 0.25000

_iza_sc_Energy_eV_TO2 = 0.036031

_iza_sc_FrameworkDensity = 19.609459

_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 15 16.007158604 7.509755350 5.090677562 0.300415690 0.293164290 0.059278705 0.060140104 0.274492513 0.271536822 0.366636564 0.320934832 0.383271756 0.178254115 0.000000364 0.000035203 0.036031076
# Graph Descriptor
# 20
# 2
# 0 6 
# 4
# 0 13 0
# 0 21 0
# 0 14 1
# 1 7 1

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20_2_28238 Dupes Run TOTOPOL

CIF file