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CIF file

# This CIF file was created by TO_anneal version 1.011

data_194_4_47060_bgbmin.cif
# energy = 0.008015
#FD = 16.60 T-atoms/1000 Angstroms^3

_cell_length_a           12.8678
_cell_length_b           12.8678
_cell_length_c           40.3409
_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 0.23443 0.23510 0.03852
O O_11_1 0.27005 0.27005 0.00000
O O_11_2 0.09187 0.18374 0.04336
O O_11_3 0.26715 0.13357 0.04953
O O_12_1 0.30904 0.35378 0.06104
Si Si2 0.33052 0.41848 0.09675
O O_22_1 0.45652 0.54348 0.09620
O O_22_2 0.22271 0.44541 0.10454
O O_23_1 0.33502 0.33212 0.12533
Si Si3 0.24727 0.24391 0.15410
O O_33_1 0.12530 0.25061 0.15481
O O_33_2 0.21478 0.10739 0.14643
O O_34_1 0.31287 0.28567 0.18970
Si Si4 0.43306 0.33467 0.21181
O O_44_1 0.40191 0.34707 0.25000
O O_44_2 0.53502 0.46498 0.19823
O O_44_3 0.48274 0.24137 0.20956

_iza_sc_Energy_eV_TO2 = 0.008015

_iza_sc_FrameworkDensity = 16.595242

_iza_sc_avgTD10 = 762.250

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 50 75 100 126 157 194 235 278 326 381 441 
1 4 10 20 33 49 68 92 124 161 199 238 282 332 384 437 
1 4 10 20 33 50 72 97 125 157 195 240 287 333 380 433 
1 4 9 17 30 49 72 97 126 160 196 233 275 326 384 443

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.8
4.6.4.8.6.6
4.4.6.6.6.8
4.4.4.6.6.8

#MMJT_TO_anneal_parms 42 12.867835319 40.340940489 0.234428329 0.235097107 0.038517926 0.330520972 0.418476747 0.096747296 0.247266662 0.243914261 0.154101830 0.433061058 0.334672662 0.211808975 0.270052176 0.183740625 0.043358533 0.133572637 0.049526888 0.309039277 0.353778263 0.061041068 0.543483838 0.096199692 0.445414781 0.104538123 0.335024210 0.332115400 0.125331842 0.250605294 0.154808769 0.107392358 0.146426837 0.312873658 0.285670953 0.189701946 0.401906356 0.347069848 0.464984476 0.198233372 0.241368570 0.209555450 0.008014697
# Graph Descriptor
# 194
# 4
# 0 0 0 0 
# 13
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 35 1
# 1 0 2
# 2 35 2
# 2 37 2
# 2 0 3
# 3 26 3
# 3 34 3
# 3 37 3

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194_4_47060 Dupes Run TOTOPOL

CIF file