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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_4_130455_bgbmin.cif
# energy = 0.033053
#FD = 21.01 T-atoms/1000 Angstroms^3

_cell_length_a           13.3480
_cell_length_b           13.2355
_cell_length_c           17.2396
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m m m'
_symmetry_Int_Tables_number 65

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25000 0.11957 0.08681
O O_11_1 0.28240 0.15391 0.00000
O O_11_2 0.26204 0.00000 0.09344
O O_12_1 0.13412 0.14907 0.10383
O O_12_2 0.32433 0.16992 0.15117
Si Si2 0.11787 0.22656 0.17441
O O_22_1 0.00000 0.24962 0.18649
O O_23_1 0.16393 0.17545 0.25263
Si Si3 0.19564 0.12137 0.33359
O O_33_1 0.17226 0.00000 0.33085
O O_34_1 0.13172 0.17612 0.40181
O O_34_2 0.31388 0.14073 0.35078
Si Si4 0.11639 0.29806 0.41249
O O_44_1 0.14753 0.33013 0.50000
O O_44_2 0.00000 0.32682 0.39759

_iza_sc_Energy_eV_TO2 = 0.033053

_iza_sc_FrameworkDensity = 21.013435

_iza_sc_avgTD10 = 957.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 40 63 92 123 156 198 248 302 359 417 480 553 
1 4 11 23 39 60 87 122 162 202 246 296 353 420 489 556 
1 4 11 23 39 60 87 122 162 202 246 296 353 420 489 556 
1 4 10 22 40 63 92 123 156 198 248 302 359 417 480 553

loop_
_iza_sc_VertexSymbols
4.4.6.6_{2}.6_{2}.8
4.6.6_{2}.8_{4}.6_{3}.8_{3}
4.6.6_{2}.8_{4}.6_{3}.8_{3}
4.4.6.6_{2}.6_{2}.8

#MMJT_TO_anneal_parms 42 13.348014122 13.235469361 17.239589585 0.249998657 0.119572516 0.086807788 0.117870367 0.226558847 0.174411145 0.195636458 0.121366527 0.333588007 0.116390759 0.298058861 0.412491754 0.282397440 0.153905718 0.262038068 0.093438071 0.134118329 0.149065790 0.103829914 0.324332332 0.169917697 0.151172246 0.249619297 0.186485694 0.163925829 0.175454604 0.252629263 0.172261903 0.330849714 0.131717312 0.176121829 0.401808607 0.313879955 0.140733444 0.350776268 0.147526755 0.330127237 0.326823037 0.397589833 0.033053170
# Graph Descriptor
# 65
# 4
# 0 0 0 0 
# 11
# 0 20 0
# 0 22 0
# 0 0 1
# 0 3 1
# 1 24 1
# 1 0 2
# 2 22 2
# 2 0 3
# 2 3 3
# 3 21 3
# 3 24 3

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65_4_130455 Dupes Run TOTOPOL

CIF file