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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_533334_bgbmin.cif
# energy = 0.720197
#FD = 20.19 T-atoms/1000 Angstroms^3

_cell_length_a           8.5239
_cell_length_b           8.5239
_cell_length_c           21.8101
_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 0.15104 0.39281 0.10716
O O_11_1 0.27825 0.25000 0.12500
O O_12_1 0.21193 0.58811 0.09784
O O_12_2 0.06693 0.36043 0.03968
O O_12_3 0.02379 0.14220 0.08622
Si Si2 0.09409 0.72658 0.05595
O O_22_1 0.19239 0.80761 0.00000

_iza_sc_Energy_eV_TO2 = 0.720197

_iza_sc_FrameworkDensity = 20.193472

_iza_sc_avgTD10 = 850.500

loop_
_iza_sc_CoordinationSequence
1 4 7 14 25 39 75 114 139 199 238 270 340 418 454 553 
1 4 8 13 25 44 67 110 157 184 233 290 332 401 482 541

loop_
_iza_sc_VertexSymbols
3.4.3.10_{8}.10_{8}.0
3.14_{12}.4.10_{12}.10_{4}.10_{4}

#MMJT_TO_anneal_parms 19 8.523949417 21.810080019 0.151040427 0.392812960 0.107155037 0.094094695 0.726576445 0.055950293 0.278245989 0.211929354 0.588112339 0.097841948 0.066929877 0.360432030 0.039676143 0.023786665 0.142203343 0.086224671 0.807611821 0.720197022
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 13 0
# 0 0 1
# 0 4 1
# 0 10 1
# 1 22 1

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98_2_533334 Dupes Run TOTOPOL

CIF file