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194_5_5768860 Dupes Run TOTOPOL

Structure Data

Name

194_5_5768860

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

23.792

UC volume (Å³)

4034.890

avg. TD₁₀

929

Lattice Parameters

13.963

23.895

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 37 65 97 127 158 199 257 316 372 427 493 576
VS T1	4.6.4.6_{3}.6_{3}.7
CS T2	1 4 10 21 37 58 86 122 164 206 249 302 359 429 508 578
VS T2	4.6.4.8_{2}.6.12_{5}
CS T3	1 4 9 18 32 52 78 110 152 196 242 293 347 415 495 567
VS T3	4.7.4.8.4.8
CS T4	1 4 7 12 24 44 70 98 123 163 227 286 331 373 444 543
VS T4	3.4.4.8.4.8
CS T5	1 4 10 21 37 56 82 119 161 204 249 299 364 434 502 576
VS T5	4.6_{2}.4.7.8.9

Topological Spheres data

D_i	D_f	D_sf
5.45	0.97	0.97

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_5768860_bgbmin.cif
# energy = 0.182992
#FD = 23.79 T-atoms/1000 Angstroms^3

_cell_length_a           13.9635
_cell_length_b           13.9635
_cell_length_c           23.8953
_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 0.39638 0.39524 0.18365
O O_11_1 0.36645 0.39142 0.25000
O O_11_2 0.47723 0.52277 0.16360
O O_12_1 0.28428 0.33065 0.14611
O O_14_1 0.45616 0.32386 0.17244
Si Si2 0.26867 0.32072 0.07832
O O_22_1 0.13501 0.27002 0.06156
O O_23_1 0.32772 0.44327 0.06394
O O_23_2 0.27815 0.34507 -0.04256
Si Si3 0.32943 0.45838 0.00000
O O_33_1 0.45207 0.54793 -0.02102
O O_33_2 0.25867 0.51733 -0.01241
Si Si4 0.38469 0.19235 0.18487
O O_44_1 0.36162 0.18081 0.25000
O O_45_1 0.26139 0.13070 0.15393
Si Si5 0.13559 0.06780 0.18248
O O_55_1 0.06258 0.12517 0.16462
O O_55_2 0.14526 0.07263 0.25000

_iza_sc_Energy_eV_TO2 = 0.182992

_iza_sc_FrameworkDensity = 23.792350

_iza_sc_avgTD10 = 927.625

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 56 82 119 161 204 249 299 364 434 502 576 
1 4 10 21 37 58 86 122 164 206 249 302 359 429 508 578 
1 4 10 20 37 65 97 127 158 199 257 316 372 427 493 576 
1 4 9 18 32 52 78 110 152 196 242 293 347 415 495 567 
1 4 7 12 24 44 70 98 123 163 227 286 331 373 444 543

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.7.8.9
4.6.4.8_{2}.6.12_{5}
4.6.4.6_{3}.6_{3}.7
4.7.4.8.4.8
3.4.4.8.4.8

#MMJT_TO_anneal_parms 43 13.963537084 23.895293719 0.396378794 0.395242374 0.183648720 0.268667732 0.320720331 0.078318179 0.329433648 0.458381378 0.000000000 0.192347414 0.184872982 0.067795264 0.182481183 0.366448308 0.391415287 0.522768269 0.163601486 0.284276970 0.330650883 0.146106300 0.456156891 0.323861808 0.172437133 0.270018474 0.061564253 0.327718745 0.443267964 0.063944332 0.278151512 0.345070463 -0.042562513 0.547932680 -0.021016288 0.517330387 -0.012412705 0.180809002 0.130696132 0.153925792 0.125167376 0.164621226 0.072628558 0.182991683
# Graph Descriptor
# 194
# 5
# 0 0 0 16 16 
# 13
# 0 26 0
# 0 34 0
# 0 0 1
# 0 0 3
# 1 35 1
# 1 0 2
# 1 7 2
# 2 34 2
# 2 35 2
# 3 18 3
# 3 0 4
# 4 1 4
# 4 18 4