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CIF file

# This CIF file was created by TO_anneal version 1.011

data_123_5_31625_bgbmin.cif
# energy = 0.003614
#FD = 17.36 T-atoms/1000 Angstroms^3

_cell_length_a           17.9423
_cell_length_b           17.9423
_cell_length_c           14.3160
_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 0.20604 0.41531 0.10550
O O_11_1 0.22877 0.39173 0.00000
O O_11_2 0.17486 0.50000 0.10579
O O_12_1 0.14176 0.36008 0.14388
O O_13_1 0.27835 0.40953 0.17285
Si Si2 0.08407 0.29754 0.10664
O O_22_1 0.10467 0.27537 0.00000
O O_22_2 0.00000 0.33036 0.11051
O O_24_1 0.08986 0.22423 0.17243
Si Si3 0.29219 0.41446 0.28473
O O_33_1 0.30992 0.50000 0.31350
O O_33_2 0.36228 0.36228 0.31337
O O_35_1 0.21800 0.38646 0.33934
Si Si4 0.08545 0.20839 0.28381
O O_44_1 0.00000 0.19021 0.31276
O O_44_2 0.13770 0.13770 0.31001
O O_45_1 0.11384 0.28152 0.34012
Si Si5 0.18655 0.31372 0.39404
O O_55_1 0.16406 0.33660 0.50000
O O_55_2 0.25037 0.25037 0.39672

_iza_sc_Energy_eV_TO2 = 0.003614

_iza_sc_FrameworkDensity = 17.358570

_iza_sc_avgTD10 = 808.600

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 47 73 104 137 172 210 253 301 355 414 474 
1 4 9 17 29 47 73 104 137 172 210 253 301 355 414 474 
1 4 10 20 34 52 76 105 136 172 210 250 299 354 412 475 
1 4 10 20 34 52 76 105 136 172 210 250 299 354 412 475 
1 4 9 18 34 55 76 98 127 165 210 258 303 348 400 462

loop_
_iza_sc_VertexSymbols
4.4.4.5.8.8
4.4.4.5.8.8
4.4.5.8.8.8
4.4.5.8.8.8
4.5.4.8.4.8

#MMJT_TO_anneal_parms 52 17.942268611 14.315988256 0.206037108 0.415307091 0.105502312 0.084068062 0.297540532 0.106635657 0.292185197 0.414464180 0.284725591 0.085453899 0.208389791 0.283808829 0.186552519 0.313718164 0.394040037 0.228769341 0.391733720 0.174859283 0.105791575 0.141755337 0.360080905 0.143882798 0.278348707 0.409528417 0.172846744 0.104668890 0.275373264 0.330359749 0.110505998 0.089863159 0.224231326 0.172432724 0.309917982 0.313501144 0.362277997 0.313370622 0.218000638 0.386457889 0.339343881 0.190208064 0.312757872 0.137701939 0.310014878 0.113843710 0.281515388 0.340124310 0.164058783 0.336600436 0.250368157 0.396717396 0.003613979
# Graph Descriptor
# 123
# 5
# 0 0 0 0 0 
# 15
# 0 28 0
# 0 39 0
# 0 0 1
# 0 0 2
# 1 28 1
# 1 40 1
# 1 0 3
# 2 39 2
# 2 44 2
# 2 0 4
# 3 40 3
# 3 44 3
# 3 0 4
# 4 29 4
# 4 44 4

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123_5_31625 Dupes Run TOTOPOL

CIF file