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CIF file

# This CIF file was created by TO_anneal version 1.014

data_59_3_2605_bgbmin.cif
# energy = 0.190824
#FD = 21.88 T-atoms/1000 Angstroms^3

_cell_length_a           13.4022
_cell_length_b           10.9579
_cell_length_c           7.4683
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P m m n:1'
_symmetry_Int_Tables_number 59

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25059 0.12483 0.11868
O O_11_1 0.25000 0.25000 0.00000
O O_11_2 0.27560 0.00000 0.00481
O O_12_1 0.13263 0.11570 0.16786
O O_13_1 0.17324 0.37312 0.70344
Si Si2 0.11559 0.12256 0.37337
O O_22_1 0.16393 0.00000 0.46509
O O_22_2 0.00000 0.12836 0.42173
O O_23_1 0.16436 0.25181 0.41676
Si Si3 0.12192 0.37423 0.49989
O O_33_1 0.15352 0.50000 0.39432
O O_33_2 0.00000 0.36813 0.51873

_iza_sc_Energy_eV_TO2 = 0.190824

_iza_sc_FrameworkDensity = 21.882101

_iza_sc_avgTD10 = 767.667

loop_
_iza_sc_CoordinationSequence
1 4 10 21 34 48 70 100 130 159 194 236 282 332 384 439 
1 4 9 18 33 52 73 96 123 158 199 239 280 329 383 438 
1 4 9 18 33 52 73 96 123 158 199 239 280 329 383 438

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.6.8_{2}
4.4.4.6.8.8
4.4.4.6.8.8

#MMJT_TO_anneal_parms 31 13.402216273 10.957854159 7.468271248 0.250591796 0.124833290 0.118678618 0.115586169 0.122560953 0.373367076 0.121921203 0.374231237 0.499894702 0.275602998 0.004814827 0.132625333 0.115699734 0.167862801 0.173244715 0.373119263 0.703439110 0.163931462 0.465086558 0.128363326 0.421725485 0.164364643 0.251805036 0.416760228 0.153517224 0.394318824 0.368133235 0.518726352 0.190823526
# Graph Descriptor
# 59
# 3
# 0 0 0 
# 9
# 0 13 0
# 0 23 0
# 0 0 1
# 0 14 2
# 1 23 1
# 1 25 1
# 1 0 2
# 2 24 2
# 2 25 2

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59_3_2605 Dupes Run TOTOPOL

CIF file