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CIF file

# This CIF file was created by TO_anneal version 1.014

data_59_4_253611_bgbmin.cif
# energy = 0.009151
#FD = 22.39 T-atoms/1000 Angstroms^3

_cell_length_a           34.8494
_cell_length_b           8.2412
_cell_length_c           4.9760
_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 0.29363 0.18429 0.01324
O O_11_1 0.25000 0.25000 0.00000
O O_11_2 0.29495 0.00000 -0.09733
O O_12_1 0.32019 0.29649 -0.17746
O O_12_2 0.19037 0.31038 0.67943
Si Si2 0.16774 0.18150 0.48955
O O_22_1 0.17882 0.00000 0.58558
O O_23_1 0.12190 0.20527 0.51505
Si Si3 0.41655 0.18597 0.47033
O O_33_1 0.40746 0.00000 0.55951
O O_34_1 0.43220 0.18947 0.16453
O O_34_2 0.05089 0.23627 0.33535
Si Si4 0.04512 0.18257 0.02511
O O_44_1 0.06171 0.00000 -0.01992
O O_44_2 0.00000 0.18646 -0.05090

_iza_sc_Energy_eV_TO2 = 0.009151

_iza_sc_FrameworkDensity = 22.391379

_iza_sc_avgTD10 = 1013.250

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 67 96 130 167 211 260 315 374 439 509 585 
1 4 12 25 44 67 94 128 169 213 260 315 374 439 509 585 
1 4 12 25 42 65 95 129 166 210 262 317 374 439 509 585 
1 4 11 24 43 66 93 127 168 212 259 314 377 442 509 585

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6.6_{2}.6.6_{2}.6_{2}.6_{2}
4.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 40 34.849366568 8.241248167 4.976010085 0.293634091 0.184292636 0.013236512 0.167742501 0.181497095 0.489552564 0.416552650 0.185972537 0.470330287 0.045123510 0.182574833 0.025111223 0.294946754 -0.097332663 0.320188683 0.296486301 -0.177460199 0.190370892 0.310383030 0.679431489 0.178819106 0.585581383 0.121903039 0.205272454 0.515050845 0.407458985 0.559507172 0.432201700 0.189468078 0.164534244 0.050891693 0.236267288 0.335351551 0.061712133 -0.019921705 0.186461625 -0.050896381 0.009151186
# Graph Descriptor
# 59
# 4
# 0 0 0 0 
# 11
# 0 13 0
# 0 23 0
# 0 13 1
# 0 14 1
# 1 23 1
# 1 14 2
# 2 23 2
# 2 13 3
# 2 14 3
# 3 23 3
# 3 25 3

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59_4_253611 Dupes Run TOTOPOL

CIF file