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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_87590_bgbmin.cif
# energy = 0.788134
#FD = 27.55 T-atoms/1000 Angstroms^3

_cell_length_a           5.6213
_cell_length_b           5.6213
_cell_length_c           36.7557
_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 0.24995 0.00108 0.10701
O O_11_1 0.00000 1.00000 0.12500
O O_11_2 0.50000 1.00000 0.12500
O O_11_3 0.24963 0.25000 0.12500
O O_12_1 0.24878 0.92089 0.06391
Si Si2 0.25394 0.65651 0.04274
O O_22_1 0.00000 0.50000 0.04893
O O_22_2 0.50000 0.50000 0.05260
O O_22_3 0.27707 0.72293 0.00000

_iza_sc_Energy_eV_TO2 = 0.788134

_iza_sc_FrameworkDensity = 27.551458

_iza_sc_avgTD10 = 1314.500

loop_
_iza_sc_CoordinationSequence
1 4 12 28 49 77 117 166 218 275 344 428 517 605 701 810 
1 4 11 26 52 85 121 164 220 290 364 438 521 619 721 822

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.10
4.6.6.6.6.6

#MMJT_TO_anneal_parms 17 5.621344489 36.755725340 0.249949428 0.001080047 0.107008392 0.253936379 0.656511551 0.042743596 0.124999622 0.124997933 0.249634556 0.248776274 0.920891454 0.063905160 0.048925440 0.052595542 0.722930521 0.788133508
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 3 0
# 0 6 0
# 0 13 0
# 0 2 1
# 1 4 1
# 1 7 1
# 1 22 1

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98_2_87590 Dupes Run TOTOPOL

CIF file