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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_80284_bgbmin.cif
# energy = 0.016993
#FD = 17.44 T-atoms/1000 Angstroms^3

_cell_length_a           10.1148
_cell_length_b           10.1348
_cell_length_c           10.2769
_cell_angle_alpha        90.0000
_cell_angle_beta         119.4690
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10484 0.01425 0.17899
O O_11_1 0.00000 0.05823 0.25000
O O_11_2 0.50000 0.50000 0.50000
O O_12_1 0.23348 0.12497 0.21696
O O_12_2 0.31320 0.37495 0.25006
Si Si2 0.32419 0.23568 0.17901
O O_22_1 0.50000 0.19166 0.25000
O O_22_2 0.25000 0.25000 0.00000

_iza_sc_Energy_eV_TO2 = 0.016993

_iza_sc_FrameworkDensity = 17.444276

_iza_sc_avgTD10 = 1033.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599 
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{2}.5.8_{2}
4.5_{2}.5.8_{2}.5.8_{2}

#MMJT_TO_anneal_parms 18 10.114827751 10.134809330 10.276931658 2.085128014 0.104838210 0.014251287 0.178991871 0.324185692 0.235676059 0.179008392 0.058231310 0.233482415 0.124966868 0.216956673 0.313198816 0.374950790 0.250055645 0.191664109 0.016992633
# Graph Descriptor
# 15
# 2
# 0 0 
# 6
# 0 5 0
# 0 9 0
# 0 0 1
# 0 8 1
# 1 6 1
# 1 17 1

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15_2_80284 Dupes Run TOTOPOL

CIF file