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CIF file

# This CIF file was created by TO_anneal version 1.014

data_123_5_95066_bgbmin.cif
# energy = 0.004544
#FD = 18.09 T-atoms/1000 Angstroms^3

_cell_length_a           12.7402
_cell_length_b           12.7402
_cell_length_c           24.5156
_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 0.12255 0.29638 0.06116
O O_11_1 0.13960 0.34168 0.00000
O O_11_2 0.00000 0.26934 0.07062
O O_11_3 0.19034 0.19034 0.06909
O O_12_1 0.15967 0.38291 0.10542
Si Si2 0.20696 0.38116 0.16674
O O_22_1 0.22977 0.50000 0.18664
O O_22_2 0.31571 0.31571 0.16734
O O_23_1 0.12323 0.32715 0.20774
Si Si3 0.12040 0.28799 0.27063
O O_33_1 0.00000 0.28314 0.29156
O O_33_2 0.17203 0.17203 0.27482
O O_34_1 0.18607 0.36883 0.30881
Si Si4 0.20627 0.37787 0.37408
O O_44_1 0.22519 0.50000 0.39046
O O_44_2 0.30908 0.30908 0.39028
O O_45_1 0.10433 0.33264 0.40644
Si Si5 0.00000 0.37345 0.43796
O O_55_1 0.00000 0.50000 0.43929
O O_55_2 0.00000 0.32893 0.50000

_iza_sc_Energy_eV_TO2 = 0.004544

_iza_sc_FrameworkDensity = 18.094032

_iza_sc_avgTD10 = 820.667

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 49 71 99 129 163 203 247 298 356 417 480 
1 4 10 21 35 51 72 97 128 167 211 258 307 359 415 477 
1 4 10 20 34 53 78 107 138 173 213 258 309 365 425 488 
1 4 10 20 34 54 81 111 144 181 222 268 317 370 428 493 
1 4 9 18 34 56 79 105 141 182 221 260 307 367 431 492

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.8
4.6.4.8_{3}.6.8
4.5.4.6.6.8
4.4.5.8.6.8
4.5.4.8.4.8

#MMJT_TO_anneal_parms 48 12.740233371 24.515591824 0.122554046 0.296384390 0.061159662 0.206958573 0.381160358 0.166738291 0.120395836 0.287989615 0.270627545 0.206270311 0.377867160 0.374084215 0.373450582 0.437962810 0.139604303 0.341682079 0.269338373 0.070622565 0.190343960 0.069094099 0.159672830 0.382909670 0.105421724 0.229765380 0.186637262 0.315705414 0.167343903 0.123226921 0.327146694 0.207740855 0.283144596 0.291559774 0.172025048 0.274822015 0.186072999 0.368833641 0.308814840 0.225194018 0.390455146 0.309078279 0.390284021 0.104328967 0.332639827 0.406442364 0.439293781 0.328931365 0.004543680
# Graph Descriptor
# 123
# 5
# 0 0 0 0 19 
# 15
# 0 28 0
# 0 40 0
# 0 44 0
# 0 0 1
# 1 39 1
# 1 44 1
# 1 0 2
# 2 40 2
# 2 44 2
# 2 0 3
# 3 39 3
# 3 44 3
# 3 0 4
# 4 2 4
# 4 9 4

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123_5_95066 Dupes Run TOTOPOL

CIF file