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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_575357_bgbmin.cif
# energy = 0.195964
#FD = 23.28 T-atoms/1000 Angstroms^3

_cell_length_a           7.7183
_cell_length_b           7.7183
_cell_length_c           17.3017
_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 0.18002 0.57377 0.01533
O O_11_1 0.00000 0.50000 0.05432
O O_11_2 0.21600 0.78400 0.00000
O O_12_1 0.33245 0.49762 0.06870
O O_12_2 0.49360 0.17121 0.07075
Si Si2 0.50000 1.00000 0.12500

_iza_sc_Energy_eV_TO2 = 0.195964

_iza_sc_FrameworkDensity = 23.284993

_iza_sc_avgTD10 = 1236.333

loop_
_iza_sc_CoordinationSequence
1 4 10 23 45 84 110 158 210 267 320 405 471 562 644 749 
1 4 10 23 48 84 110 163 208 266 328 403 472 566 648 749

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.10_{10}.10_{2}.10_{6}
3.6.6.6.10_{4}.10_{4}

#MMJT_TO_anneal_parms 14 7.718326506 17.301702484 0.180022498 0.573769169 0.015331256 0.124999965 0.054320434 0.783996577 0.332451872 0.497624518 0.068703389 0.493603746 0.171212255 0.070750710 0.195963950
# Graph Descriptor
# 98
# 2
# 0 6 
# 4
# 0 4 0
# 0 22 0
# 0 12 1
# 0 17 1

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98_2_575357 Dupes Run TOTOPOL

CIF file