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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_87241_bgbmin.cif
# energy = 0.975859
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.2011
_cell_length_b           6.2011
_cell_length_c           24.9649
_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 0.25549 0.12804 0.07029
O O_11_1 0.00000 1.00000 0.05747
O O_11_2 0.50000 1.00000 0.06697
O O_11_3 0.22417 0.25000 0.12500
O O_12_1 0.32309 0.37405 0.05020
Si Si2 0.22580 0.61800 0.06113
O O_22_1 0.00000 0.50000 0.06134
O O_22_2 0.25695 0.75000 0.12500
O O_22_3 0.25749 0.74251 0.00000

_iza_sc_Energy_eV_TO2 = 0.975859

_iza_sc_FrameworkDensity = 33.333325

_iza_sc_avgTD10 = 1851.500

loop_
_iza_sc_CoordinationSequence
1 4 12 28 60 111 164 228 308 396 493 604 729 867 1012 1168 
1 4 12 31 68 122 177 237 318 414 514 622 748 885 1036 1195

loop_
_iza_sc_VertexSymbols
6.6.6.6_{3}.6_{3}.8
6.8_{2}.6_{2}.8.6_{3}.8_{2}

#MMJT_TO_anneal_parms 17 6.201134001 24.964858750 0.255486045 0.128038807 0.070289064 0.225801018 0.618001412 0.061127878 0.057471957 0.066966005 0.224168219 0.323092229 0.374046104 0.050198227 0.061336357 0.256946445 0.742511550 0.975858550
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 3 0
# 0 6 0
# 0 13 0
# 0 0 1
# 1 4 1
# 1 14 1
# 1 22 1

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98_2_87241 Dupes Run TOTOPOL

CIF file