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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_353019_bgbmin.cif
# energy = 0.795072
#FD = 31.33 T-atoms/1000 Angstroms^3

_cell_length_a           7.0589
_cell_length_b           7.0589
_cell_length_c           20.4960
_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 0.04203 0.29657 0.02146
O O_11_1 0.00000 0.50000 0.00001
O O_11_2 0.24162 0.24162 0.00000
O O_11_3 0.12458 0.87542 0.00000
O O_12_1 0.13510 0.38452 0.08741
Si Si2 0.30536 0.56979 0.07773
O O_22_1 0.50000 0.50000 0.11115
O O_22_2 0.24306 0.75000 0.12500
O O_22_3 0.36994 0.63006 0.00000

_iza_sc_Energy_eV_TO2 = 0.795072

_iza_sc_FrameworkDensity = 31.333440

_iza_sc_avgTD10 = 1657.000

loop_
_iza_sc_CoordinationSequence
1 4 11 25 49 96 144 208 277 367 442 541 650 761 895 1038 
1 4 11 25 53 94 152 220 301 368 461 561 655 791 929 1055

loop_
_iza_sc_VertexSymbols
4.6.5_{2}.6.8.0
4.8.5.8_{2}.5.8_{3}

#MMJT_TO_anneal_parms 17 7.058887766 20.496010890 0.042025992 0.296566658 0.021457892 0.305363043 0.569786122 0.077731502 0.000007875 0.241618550 0.875418581 0.135100943 0.384521786 0.087406754 0.111147311 0.243059747 0.630056254 0.795072192
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 4 0
# 0 15 0
# 0 19 0
# 0 0 1
# 1 7 1
# 1 14 1
# 1 22 1

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98_2_353019 Dupes Run TOTOPOL

CIF file