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CIF file

# This CIF file was created by TO_anneal version 1.009

data_9_2_406_bgbmin.cif
# energy = 0.032659
#FD = 18.47 T-atoms/1000 Angstroms^3

_cell_length_a           17.8468
_cell_length_b           8.9293
_cell_length_c           13.6624
_cell_angle_alpha        90.0000
_cell_angle_beta         168.5250
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C c'
_symmetry_Int_Tables_number 9

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.16045 0.00000
O O_11_1 0.19878 0.21583 0.15349
O O_12_1 0.32058 0.13254 0.49226
O O_12_2 0.78427 0.00438 0.70571
Si Si2 0.65596 0.15659 0.00001
O O_22_1 1.00000 0.24189 0.38910

_iza_sc_Energy_eV_TO2 = 0.032659

_iza_sc_FrameworkDensity = 18.469726

_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_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 20 17.846791056 8.929333979 13.662390938 2.941315770 0.160454245 0.655960768 0.156585081 0.000007675 0.198779094 0.215833359 0.153494888 0.320581407 0.132537506 0.492261104 0.784270193 0.004380480 0.705713362 0.999998875 0.241886231 0.389102183 0.032658664
# Graph Descriptor
# 9
# 2
# 0 0 
# 4
# 0 15 0
# 0 1 1
# 0 14 1
# 1 15 1

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9_2_406 Dupes Run TOTOPOL

CIF file