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CIF file

# This CIF file was created by TO_anneal version 1.009

data_123_4_15292_bgbmin.cif
# energy = 0.014753
#FD = 18.15 T-atoms/1000 Angstroms^3

_cell_length_a           14.0571
_cell_length_b           14.0571
_cell_length_c           8.9224
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m m m'
_symmetry_Int_Tables_number 123

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34245 0.50000 0.17069
O O_11_1 0.40588 0.40588 0.19905
O O_11_2 0.30242 0.50000 0.00000
O O_12_1 0.25475 0.50000 0.28835
Si Si2 0.14166 0.50000 0.32156
O O_22_1 0.12337 0.50000 0.50000
O O_23_1 0.09472 0.40528 0.25011
Si Si3 0.00000 0.35846 0.17859
O O_33_1 0.00000 0.37661 0.00000
O O_34_1 0.00000 0.24540 0.21188
Si Si4 0.00000 0.15747 0.32918
O O_44_1 0.09408 0.09408 0.30062
O O_44_2 0.00000 0.19721 0.50000

_iza_sc_Energy_eV_TO2 = 0.014753

_iza_sc_FrameworkDensity = 18.150165

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 37 59 82 110 143 179 221 268 318 374 437 502 
1 4 11 22 37 57 80 109 143 181 225 270 320 375 433 498 
1 4 11 22 37 57 80 109 143 181 225 270 320 375 433 498 
1 4 9 19 37 59 82 110 143 179 221 268 318 374 437 502

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{2}.4.8_{2}
4.8_{2}.6.6_{3}.6.6_{3}
4.8_{2}.6.6_{3}.6.6_{3}
4.6_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 25 14.057066061 8.922365873 0.342445959 0.170685064 0.141663506 0.321556358 0.358461176 0.178585343 0.157473998 0.329184418 0.405884620 0.199052356 0.302424083 0.254747507 0.288348698 0.123371268 0.094722502 0.405279891 0.250113345 0.376610489 0.245401158 0.211875608 0.094083072 0.300622164 0.197206915 0.014753079
# Graph Descriptor
# 123
# 4
# 18 18 19 19 
# 9
# 0 5 0
# 0 14 0
# 0 0 1
# 1 15 1
# 1 0 2
# 2 8 2
# 2 0 3
# 3 4 3
# 3 9 3

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123_4_15292 Dupes Run TOTOPOL

CIF file