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CIF file

# This CIF file was created by TO_anneal version 1.011

data_194_4_80812_bgbmin.cif
# energy = 0.013225
#FD = 18.08 T-atoms/1000 Angstroms^3

_cell_length_a           12.0477
_cell_length_b           12.0477
_cell_length_c           36.9703
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33295 0.40059 0.03609
O O_11_1 0.31739 0.31739 0.00000
O O_11_2 0.45975 0.54025 0.03240
O O_11_3 0.20900 0.41800 0.04064
O O_12_1 0.34596 0.32708 0.07123
Si Si2 0.26606 0.26497 0.10820
O O_22_1 0.12827 0.25654 0.10544
O O_22_2 0.24495 0.12248 0.11370
O O_23_1 0.34484 0.35440 0.14241
Si Si3 0.40532 0.33621 0.17963
O O_33_1 0.55531 0.44469 0.18230
O O_33_2 0.39246 0.19623 0.17974
O O_34_1 0.32837 0.34823 0.21412
Si Si4 0.26051 0.26361 0.25000
O O_44_1 0.10946 0.21892 0.25000
O O_44_2 0.27664 0.13832 0.25000

_iza_sc_Energy_eV_TO2 = 0.013225

_iza_sc_FrameworkDensity = 18.075380

_iza_sc_avgTD10 = 805.857

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 101 133 169 208 251 299 351 408 469 
1 4 10 20 34 53 76 102 132 166 206 251 299 351 406 465 
1 4 10 20 34 53 76 102 132 166 205 248 294 345 401 462 
1 4 10 20 34 54 78 104 134 168 208 252 298 348 402 462

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.4.6.6.6.6
4.6.4.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 37 12.047700604 36.970293266 0.332945929 0.400590012 0.036089662 0.266061919 0.264966053 0.108195722 0.405324568 0.336210927 0.179627641 0.260510257 0.263610209 0.317388197 0.540250220 0.032400284 0.418001366 0.040639171 0.345963437 0.327075276 0.071234407 0.256538001 0.105440007 0.122475440 0.113700099 0.344844691 0.354399215 0.142409714 0.444692159 0.182303751 0.196229412 0.179738007 0.328373585 0.348229356 0.214118167 0.218922172 0.138319987 0.013225208
# Graph Descriptor
# 194
# 4
# 0 0 0 10 
# 12
# 0 7 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 35 1
# 1 37 1
# 1 0 2
# 2 34 2
# 2 37 2
# 2 0 3
# 3 16 3
# 3 18 3

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194_4_80812 Dupes Run TOTOPOL

CIF file