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CIF file

# This CIF file was created by TO_anneal version 1.009

data_115_2_43_bgbmin.cif
# energy = 0.000181
#FD = 22.26 T-atoms/1000 Angstroms^3

_cell_length_a           8.6740
_cell_length_b           8.6740
_cell_length_c           9.5520
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 m 2'
_symmetry_Int_Tables_number 115

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32629 0.17379 0.12508
O O_11_1 0.30540 0.00000 0.06551
O O_11_2 0.50000 0.19500 0.18475
O O_11_3 0.29652 0.29652 0.00000
O O_12_1 0.20344 0.20347 0.25003
Si Si2 0.17372 0.32625 0.37502
O O_22_1 0.19466 0.50000 0.31535
O O_22_2 0.00000 0.30514 0.43472
O O_22_3 0.29659 0.29659 0.50000

_iza_sc_Energy_eV_TO2 = 0.000181

_iza_sc_FrameworkDensity = 22.263005

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 21 8.674018520 9.552026268 0.326289458 0.173793306 0.125078245 0.173724336 0.326252360 0.375021975 0.305402367 0.065510100 0.195004152 0.184753452 0.296519949 0.203440764 0.203468105 0.250025224 0.194661787 0.315345621 0.305139818 0.434721113 0.296593317 0.000180869
# Graph Descriptor
# 115
# 2
# 0 0 
# 7
# 0 13 0
# 0 16 0
# 0 17 0
# 0 0 1
# 1 14 1
# 1 15 1
# 1 18 1

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115_2_43 Dupes Run TOTOPOL

CIF file