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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_598405_bgbmin.cif
# energy = 0.248313
#FD = 23.03 T-atoms/1000 Angstroms^3

_cell_length_a           5.5972
_cell_length_b           5.5972
_cell_length_c           33.2672
_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 0.24979 0.64507 0.04131
O O_11_1 0.00000 0.50000 0.04587
O O_11_2 0.50000 0.50000 0.03765
O O_11_3 0.20392 0.79608 0.00000
O O_12_1 0.29621 0.78532 0.08348
Si Si2 0.14693 0.75000 0.12500
O O_22_1 0.00000 1.00000 0.12500

_iza_sc_Energy_eV_TO2 = 0.248313

_iza_sc_FrameworkDensity = 23.028070

_iza_sc_avgTD10 = 1039.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602 
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602

loop_
_iza_sc_VertexSymbols
4.4.8_{5}.8_{7}.8_{8}.8_{8}
4.4.8_{5}.8_{7}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 13 5.597174708 33.267178974 0.249789300 0.645067790 0.041311442 0.146931333 0.045870926 0.037647536 0.796077920 0.296213666 0.785321211 0.083482033 0.124999997 0.248313461
# Graph Descriptor
# 98
# 2
# 0 8 
# 5
# 0 4 0
# 0 7 0
# 0 22 0
# 0 0 1
# 1 4 1

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98_2_598405 Dupes Run TOTOPOL

CIF file