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CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_4_6394_bgbmin.cif
# energy = 0.704588
#FD = 17.62 T-atoms/1000 Angstroms^3

_cell_length_a           12.7450
_cell_length_b           12.7450
_cell_length_c           19.3631
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.55488 0.36508 0.07164
O O_11_1 0.69550 0.46429 0.07288
O O_11_2 0.49652 0.38096 0.00000
O O_12_1 0.49397 0.36990 0.14218
Si Si2 0.41880 0.27251 0.20513
O O_22_1 0.28904 0.28904 0.22309
O O_23_1 0.48466 0.30970 0.27145
O O_23_2 0.47896 0.18034 0.22624
Si Si3 0.56606 0.43394 0.27577
O O_33_1 0.49217 0.49217 0.24905
O O_34_1 0.52668 0.11777 0.35666
Si Si4 0.57505 0.18603 0.42871
O O_44_1 0.52932 0.28092 0.42773
O O_44_2 0.52508 0.11049 0.50000

_iza_sc_Energy_eV_TO2 = 0.704588

_iza_sc_FrameworkDensity = 17.622021

_iza_sc_avgTD10 = 713.500

loop_
_iza_sc_CoordinationSequence
1 4 8 14 26 44 62 91 121 144 181 222 272 326 368 410 
1 4 11 19 29 47 67 91 121 153 188 227 271 317 367 426 
1 4 11 19 29 47 67 91 121 153 188 227 271 317 367 426 
1 4 8 14 26 44 62 91 121 144 181 222 272 326 368 410

loop_
_iza_sc_VertexSymbols
3.8.4.5.4.5
4.5.5.8.5.12_{2}
4.5.5.8.5.12_{2}
3.8.4.5.4.5

#MMJT_TO_anneal_parms 40 12.745009496 19.363085070 0.554884770 0.365081471 0.071637389 0.418796968 0.272505314 0.205127544 0.566061948 0.433937453 0.275770934 0.575053171 0.186028642 0.428708434 0.695500748 0.464286785 0.072877181 0.496517376 0.380960353 0.493972011 0.369897584 0.142176663 0.289038820 0.223088114 0.484657917 0.309699315 0.271448555 0.478955270 0.180337377 0.226243859 0.492171476 0.249054834 0.526683855 0.117770890 0.356660064 0.529324990 0.280915299 0.427730544 0.525084023 0.110491765 0.704587840
# Graph Descriptor
# 189
# 4
# 0 0 0 0 
# 10
# 0 2 0
# 0 5 0
# 0 0 1
# 1 25 1
# 1 0 2
# 1 2 2
# 2 25 2
# 2 4 3
# 3 2 3
# 3 6 3

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189_4_6394 Dupes Run TOTOPOL

CIF file