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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_256981_bgbmin.cif
# energy = 0.151900
#FD = 28.26 T-atoms/1000 Angstroms^3

_cell_length_a           12.0217
_cell_length_b           4.2226
_cell_length_c           16.8410
_cell_angle_alpha        90.0000
_cell_angle_beta         14.3810
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.01338 0.16936 0.32519
O O_11_1 0.00000 0.35661 0.25000
O O_11_2 0.50000 1.00000 0.50000
O O_12_1 0.38604 0.90082 -0.09764
O O_12_2 0.08467 0.42092 0.03343
Si Si2 0.50000 0.33371 0.25000

_iza_sc_Energy_eV_TO2 = 0.151900

_iza_sc_FrameworkDensity = 28.258114

_iza_sc_avgTD10 = 958.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 10 24 40 64 90 120 160 200 244 300 354 412 484 552

loop_
_iza_sc_VertexSymbols
4.8_{6}.6.6.6.6
4.4.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 15 12.021739088 4.222579533 16.840987247 0.250994953 0.013379328 0.169358322 0.325191973 0.333713797 0.356609678 0.386040197 0.900821514 -0.097638185 0.084669219 0.420922572 0.033430809 0.151899748
# Graph Descriptor
# 13
# 2
# 0 2 
# 4
# 0 3 0
# 0 15 0
# 0 10 1
# 0 12 1

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13_2_256981 Dupes Run TOTOPOL

CIF file