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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_573147_bgbmin.cif
# energy = 0.263175
#FD = 24.48 T-atoms/1000 Angstroms^3

_cell_length_a           5.2299
_cell_length_b           5.2299
_cell_length_c           35.8424
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16378 0.74826 0.03951
O O_11_1 0.00000 0.50000 0.05163
O O_11_2 0.00000 1.00000 0.03465
O O_11_3 0.31104 0.68896 0.00000
O O_12_1 0.32559 0.83677 0.07390
Si Si2 0.50000 1.00000 0.10203
O O_22_1 0.36659 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.263175

_iza_sc_FrameworkDensity = 24.480722

_iza_sc_avgTD10 = 1258.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 46 75 112 156 212 273 336 409 503 585 662 770 
1 4 12 26 46 73 118 160 212 272 350 421 488 578 698 788

loop_
_iza_sc_VertexSymbols
4.6.5.6.5.6
5.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 13 5.229920623 35.842378592 0.163780279 0.748255269 0.039513705 0.102034205 0.051625064 0.034647744 0.688963277 0.325591336 0.836769498 0.073900980 0.366590372 0.263175016
# Graph Descriptor
# 98
# 2
# 0 6 
# 5
# 0 4 0
# 0 5 0
# 0 22 0
# 0 0 1
# 1 11 1

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98_2_573147 Dupes Run TOTOPOL

CIF file