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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_4_299267_bgbmin.cif
# energy = 0.004535
#FD = 14.76 T-atoms/1000 Angstroms^3

_cell_length_a           32.3647
_cell_length_b           13.6190
_cell_length_c           8.6081
_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 0.23864 0.11103 0.17688
O O_11_1 0.25497 0.12245 0.00000
O O_11_2 0.22205 0.00000 0.20415
O O_12_1 0.20133 0.18801 0.20747
O O_12_2 0.22360 0.36653 0.29534
Si Si2 0.19028 0.27907 0.32112
O O_22_1 0.19197 0.24227 0.50000
O O_23_1 0.14427 0.31858 0.28185
Si Si3 0.11726 0.39229 0.17520
O O_33_1 0.11394 0.34917 0.00000
O O_33_2 0.13887 0.50000 0.17116
O O_34_1 0.07122 0.40356 0.24956
Si Si4 0.04692 0.50000 0.31228
O O_44_1 0.00000 0.50000 0.24662
O O_44_2 0.04644 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.004535

_iza_sc_FrameworkDensity = 14.759208

_iza_sc_avgTD10 = 700.571

loop_
_iza_sc_CoordinationSequence
1 4 10 20 32 45 59 82 114 149 187 224 263 306 353 406 
1 4 11 20 29 44 63 85 112 147 187 224 261 303 354 416 
1 4 9 18 29 44 62 86 118 147 176 210 259 311 354 402 
1 4 9 17 29 45 67 93 117 143 179 221 263 310 361 408

loop_
_iza_sc_VertexSymbols
4.4.6.6_{3}.6_{3}.8_{2}
4.6.6.6_{2}.6_{2}.6_{2}
3.6_{2}.4.6.6.8_{2}
3.4.6.8_{2}.6.8_{2}

#MMJT_TO_anneal_parms 38 32.364721304 13.619049479 8.608079911 0.238635061 0.111034981 0.176881604 0.190279672 0.279067850 0.321121409 0.117263309 0.392287932 0.175199625 0.046917761 0.312279709 0.254973906 0.122446362 0.222052548 0.204151379 0.201330779 0.188013213 0.207468060 0.223596345 0.366526597 0.295339149 0.191967170 0.242268771 0.144266952 0.318577382 0.281849996 0.113935214 0.349168585 0.138865692 0.171156355 0.071219840 0.403555328 0.249556065 0.246615629 0.046443763 0.004535416
# Graph Descriptor
# 65
# 4
# 0 0 0 19 
# 11
# 0 20 0
# 0 22 0
# 0 0 1
# 0 3 1
# 1 21 1
# 1 0 2
# 2 20 2
# 2 23 2
# 2 0 3
# 3 2 3
# 3 13 3

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65_4_299267 Dupes Run TOTOPOL

CIF file