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194_6_92186110 Dupes Run TOTOPOL

Structure Data

Name

194_6_92186110

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.17

FD (T/1000 Å³)

19.283

UC volume (Å³)

7467.701

avg. TD₁₀

764

Lattice Parameters

19.542

22.580

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 24 33 47 73 112 151 178 202 242 303 377 459
VS T1	4.4.4.8_{5}.6.6
CS T2	1 4 10 20 33 51 76 103 133 175 224 268 317 384 458 523
VS T2	4.4.6.6.8.8_{2}
CS T3	1 4 10 21 36 54 76 104 141 182 224 273 328 385 444 510
VS T3	4.6.4.8.8.8_{2}
CS T4	1 4 9 17 29 45 65 90 122 162 210 264 316 360 406 471
VS T4	4.6.4.6.4.8
CS T5	1 4 8 15 30 50 68 87 117 161 208 252 304 366 427 487
VS T5	4.4.4.4.12.0
CS T6	1 4 9 17 28 43 66 96 127 157 195 247 302 358 428 509
VS T6	4.4.4.6.8_{2}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
8.40	2.61	2.61

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_92186110_bgbmin.cif
# energy = 0.170534
#FD = 19.28 T-atoms/1000 Angstroms^3

_cell_length_a           19.5417
_cell_length_b           19.5417
_cell_length_c           22.5804
_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 0.39526 0.46314 0.04609
O O_11_1 0.43310 0.43310 0.00000
O O_11_2 0.44047 0.55953 0.04393
O O_12_1 0.30011 0.41757 0.03361
O O_13_1 0.41819 0.43285 0.10176
Si Si2 0.24267 0.32255 0.04540
O O_22_1 0.27252 0.27252 0.00000
O O_22_2 0.15030 0.30059 0.03164
O O_24_1 0.25222 0.31518 0.12041
Si Si3 0.41813 0.42946 0.16872
O O_33_1 0.50827 0.49173 0.19203
O O_34_1 0.37922 0.33583 0.18691
O O_35_1 0.35620 0.45509 0.18511
Si Si4 0.28057 0.29113 0.18421
O O_44_1 0.25030 0.30689 0.25000
O O_46_1 0.23976 0.19785 0.17438
Si Si5 0.33301 0.52119 0.18213
O O_55_1 0.33274 0.54067 0.25000
O O_55_2 0.40033 0.59967 0.14870
O O_55_3 0.24531 0.49061 0.15445
Si Si6 0.14369 0.14271 0.18049
O O_66_1 0.12932 0.12977 0.25000
O O_66_2 0.09048 0.18097 0.15603
O O_66_3 0.11564 0.05782 0.14950

_iza_sc_Energy_eV_TO2 = 0.170534

_iza_sc_FrameworkDensity = 19.282976

_iza_sc_avgTD10 = 762.833

loop_
_iza_sc_CoordinationSequence
1 4 8 15 30 50 68 87 117 161 208 252 304 366 427 487 
1 4 10 21 36 54 76 104 141 182 224 273 328 385 444 510 
1 4 9 17 28 43 66 96 127 157 195 247 302 358 428 509 
1 4 10 20 33 51 76 103 133 175 224 268 317 384 458 523 
1 4 9 16 24 33 47 73 112 151 178 202 242 303 377 459 
1 4 9 17 29 45 65 90 122 162 210 264 316 360 406 471

loop_
_iza_sc_VertexSymbols
4.4.4.4.12.0
4.6.4.8.8.8_{2}
4.4.4.6.8_{2}.8_{2}
4.4.6.6.8.8_{2}
4.4.4.8_{5}.6.6
4.6.4.6.4.8

#MMJT_TO_anneal_parms 60 19.541714099 22.580445013 0.395263274 0.463144651 0.046094860 0.242672567 0.322546065 0.045404017 0.418131882 0.429458537 0.168715469 0.280570333 0.291131351 0.184209590 0.333008811 0.521185766 0.182126960 0.143691314 0.142709582 0.180493800 0.433100955 0.559526145 0.043933848 0.300105172 0.417573727 0.033605388 0.418190326 0.432845378 0.101763892 0.272518706 0.300592851 0.031635871 0.252223118 0.315184123 0.120409484 0.491733441 0.192026266 0.379220276 0.335834472 0.186909132 0.356202396 0.455086210 0.185111838 0.250300651 0.306886779 0.239759217 0.197854853 0.174384576 0.332740609 0.540668267 0.599665931 0.148696318 0.490614432 0.154445939 0.129319167 0.129770824 0.180965730 0.156026494 0.057819737 0.149497162 0.170534420
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 7 1
# 1 35 1
# 1 0 3
# 2 34 2
# 2 0 3
# 2 0 4
# 3 26 3
# 3 0 5
# 4 26 4
# 4 34 4
# 4 35 4
# 5 26 5
# 5 35 5
# 5 37 5