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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_603950_bgbmin.cif
# energy = 0.230393
#FD = 23.44 T-atoms/1000 Angstroms^3

_cell_length_a           5.5510
_cell_length_b           5.5510
_cell_length_c           33.2295
_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 0.25920 0.84802 0.04125
O O_11_1 0.00000 1.00000 0.03972
O O_11_2 0.50000 1.00000 0.04163
O O_11_3 0.30201 0.69799 0.00000
O O_12_1 0.29342 0.70013 0.08363
Si Si2 0.14578 0.75000 0.12500
O O_22_1 0.00000 1.00000 0.11913

_iza_sc_Energy_eV_TO2 = 0.230393

_iza_sc_FrameworkDensity = 23.439322

_iza_sc_avgTD10 = 1025.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 42 66 95 130 170 216 266 322 383 450 522 599 
1 4 10 22 42 66 96 132 172 218 268 324 384 450 522 600

loop_
_iza_sc_VertexSymbols
4.6.4.8_{6}.6.8_{2}
4.4.6.6.8.8_{5}

#MMJT_TO_anneal_parms 13 5.550998106 33.229517336 0.259202799 0.848022365 0.041252743 0.145775296 0.039721417 0.041632568 0.697988359 0.293417880 0.700130575 0.083632486 0.119128619 0.230393456
# Graph Descriptor
# 98
# 2
# 0 8 
# 5
# 0 5 0
# 0 8 0
# 0 22 0
# 0 0 1
# 1 4 1

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98_2_603950 Dupes Run TOTOPOL

CIF file