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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_533356_bgbmin.cif
# energy = 0.621444
#FD = 25.62 T-atoms/1000 Angstroms^3

_cell_length_a           6.8851
_cell_length_b           6.8851
_cell_length_c           26.3524
_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 0.27847 0.30732 0.06589
O O_11_1 0.30084 0.25000 0.12500
O O_12_1 0.31401 0.53372 0.06208
O O_12_2 0.04513 0.31012 0.05046
O O_12_3 0.44179 0.18052 0.03112
Si Si2 0.15139 0.59348 0.02076
O O_22_1 0.20503 0.79497 0.00000

_iza_sc_Energy_eV_TO2 = 0.621444

_iza_sc_FrameworkDensity = 25.615918

_iza_sc_avgTD10 = 1206.500

loop_
_iza_sc_CoordinationSequence
1 4 10 22 47 75 112 150 202 259 321 400 470 561 657 737 
1 4 10 23 50 72 108 156 201 262 323 388 486 561 634 776

loop_
_iza_sc_VertexSymbols
4.8.4.8.9_{4}.9_{14}
4.6_{2}.4.8.6_{2}.9_{6}

#MMJT_TO_anneal_parms 19 6.885090496 26.352435287 0.278465613 0.307319379 0.065892124 0.151392189 0.593480053 0.020759408 0.300843496 0.314006873 0.533716153 0.062083565 0.045129011 0.310119822 0.050462498 0.441788997 0.180517640 0.031119505 0.794972175 0.621444481
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 13 0
# 0 0 1
# 0 4 1
# 0 15 1
# 1 22 1

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98_2_533356 Dupes Run TOTOPOL

CIF file