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CIF file

# This CIF file was created by TO_anneal version 1.011

data_123_5_28564_bgbmin.cif
# energy = 0.002440
#FD = 18.00 T-atoms/1000 Angstroms^3

_cell_length_a           22.5827
_cell_length_b           22.5827
_cell_length_c           8.7174
_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 0.33920 0.43183 0.17104
O O_11_1 0.31112 0.42749 0.00000
O O_11_2 0.34037 0.50000 0.22669
O O_11_3 0.40614 0.40614 0.16921
O O_12_1 0.29994 0.39376 0.29053
Si Si2 0.23356 0.37055 0.32331
O O_22_1 0.22815 0.34883 0.50000
O O_23_1 0.18679 0.42366 0.29183
O O_24_1 0.21929 0.31581 0.20955
Si Si3 0.13203 0.43332 0.17425
O O_33_1 0.15515 0.42408 0.00000
O O_33_2 0.10610 0.50000 0.19344
O O_35_1 0.08054 0.38513 0.21130
Si Si4 0.17094 0.26443 0.17796
O O_44_1 0.15081 0.26663 0.00000
O O_44_2 0.20024 0.20024 0.21503
O O_45_1 0.11337 0.27555 0.28572
Si Si5 0.06741 0.32918 0.32343
O O_55_1 0.07574 0.34977 0.50000
O O_55_2 0.00000 0.30652 0.29729

_iza_sc_Energy_eV_TO2 = 0.002440

_iza_sc_FrameworkDensity = 17.995110

_iza_sc_avgTD10 = 777.800

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 52 68 87 113 147 190 241 298 358 414 464 
1 4 11 21 32 50 74 98 124 154 193 244 295 342 395 453 
1 4 10 20 33 50 71 96 130 170 208 245 285 333 392 455 
1 4 10 20 34 54 78 102 130 164 201 241 283 328 382 445 
1 4 10 21 35 51 73 102 136 170 204 244 287 334 389 444

loop_
_iza_sc_VertexSymbols
4.6.4.6.6_{2}.8
4.8_{4}.6_{2}.6_{2}.6_{2}.6_{2}
4.4.6.6_{2}.6_{3}.8_{3}
4.4.6.6_{2}.6_{3}.8_{2}
4.4.6_{2}.8_{2}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 52 22.582650147 8.717373740 0.339204513 0.431828012 0.171044594 0.233560966 0.370548446 0.323314780 0.132025586 0.433322637 0.174245716 0.170935477 0.264431586 0.177962814 0.067408285 0.329177200 0.323432866 0.311121159 0.427492805 0.340370800 0.226693805 0.406141922 0.169206070 0.299938026 0.393760113 0.290527790 0.228149605 0.348825651 0.186786822 0.423657200 0.291833248 0.219289173 0.315813010 0.209545515 0.155149185 0.424080341 0.106097542 0.193438032 0.080538451 0.385134352 0.211300929 0.150808012 0.266633496 0.200236849 0.215030597 0.113365494 0.275545825 0.285722108 0.075735601 0.349772230 0.306516955 0.297290044 0.002440483
# Graph Descriptor
# 123
# 5
# 0 0 0 0 0 
# 15
# 0 28 0
# 0 39 0
# 0 44 0
# 0 0 1
# 1 29 1
# 1 0 2
# 1 0 3
# 2 28 2
# 2 39 2
# 2 0 4
# 3 28 3
# 3 44 3
# 3 0 4
# 4 29 4
# 4 40 4

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123_5_28564 Dupes Run TOTOPOL

CIF file