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194_6_110508293 Dupes Run TOTOPOL

Structure Data

Name

194_6_110508293

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

18.072

UC volume (Å³)

7968.230

avg. TD₁₀

667

Lattice Parameters

14.940

41.224

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 31 49 73 102 135 169 207 252 304 363 425 489
VS T1	4.6.4.12_{2}.6.12
CS T2	1 4 9 15 21 29 43 66 97 132 168 207 254 307 362 417
VS T2	4.4.4.6.6.6_{2}
CS T3	1 4 8 13 22 39 65 95 125 159 203 255 304 345 394 472
VS T3	4.4.4.4.6.12
CS T4	1 4 9 17 28 43 63 88 119 154 196 246 295 344 398 455
VS T4	4.6.4.8.4.12_{3}
CS T5	1 4 8 13 22 36 53 73 100 141 195 248 289 322 368 447
VS T5	4.4.4.4.6_{2}.12
CS T6	1 4 8 12 16 22 34 55 84 117 155 202 255 305 347 391
VS T6	4.4.4.4.8.8_{2}

Topological Spheres data

D_i	D_f	D_sf
8.45	4.92	3.00

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110508293_bgbmin.cif
# energy = 0.221190
#FD = 18.07 T-atoms/1000 Angstroms^3

_cell_length_a           14.9396
_cell_length_b           14.9396
_cell_length_c           41.2243
_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 0.20305 0.20542 0.03225
O O_11_1 0.26829 0.26829 0.00000
O O_11_2 0.08067 0.16134 0.02702
O O_11_3 0.22297 0.11149 0.03635
O O_12_1 0.23871 0.26732 0.06627
Si Si2 0.21316 0.21277 0.10264
O O_22_1 0.11315 0.22630 0.11728
O O_22_2 0.17618 0.08809 0.09977
O O_23_1 0.33456 0.27011 0.12184
Si Si3 0.44080 0.36420 0.14221
O O_33_1 0.55393 0.44607 0.12385
O O_34_1 0.46572 0.32476 0.17874
O O_35_1 0.39196 0.43131 0.14761
Si Si4 0.44832 0.36404 0.21504
O O_44_1 0.47377 0.32471 0.25000
O O_44_2 0.51168 0.48832 0.21495
O O_46_1 0.33170 0.32908 0.21458
Si Si5 0.33233 0.48864 0.15272
O O_55_1 0.39660 0.60340 0.13765
O O_55_2 0.21448 0.42895 0.13915
O O_56_1 0.33221 0.49312 0.19007
Si Si6 0.29217 0.40820 0.21709
O O_66_1 0.32982 0.47097 0.25000
O O_66_2 0.16986 0.33972 0.21583

_iza_sc_Energy_eV_TO2 = 0.221190

_iza_sc_FrameworkDensity = 18.071879

_iza_sc_avgTD10 = 665.833

loop_
_iza_sc_CoordinationSequence
1 4 8 13 22 39 65 95 125 159 203 255 304 345 394 472 
1 4 10 19 31 49 73 102 135 169 207 252 304 363 425 489 
1 4 9 17 28 43 63 88 119 154 196 246 295 344 398 455 
1 4 8 13 22 36 53 73 100 141 195 248 289 322 368 447 
1 4 9 15 21 29 43 66 97 132 168 207 254 307 362 417 
1 4 8 12 16 22 34 55 84 117 155 202 255 305 347 391

loop_
_iza_sc_VertexSymbols
4.4.4.4.6.12
4.6.4.12_{2}.6.12
4.6.4.8.4.12_{3}
4.4.4.4.6_{2}.12
4.4.4.6.6.6_{2}
4.4.4.4.8.8_{2}

#MMJT_TO_anneal_parms 61 14.939562278 41.224254934 0.203051340 0.205423922 0.032246587 0.213162446 0.212767387 0.102640159 0.440803817 0.364198262 0.142207786 0.448315446 0.364035050 0.215044041 0.332326961 0.488643587 0.152719383 0.292165413 0.408196840 0.217085038 0.268293446 0.161338033 0.027021063 0.111485698 0.036353543 0.238712359 0.267315893 0.066271550 0.226303023 0.117283250 0.088091002 0.099767791 0.334555769 0.270112039 0.121836744 0.446069837 0.123845674 0.465718565 0.324763074 0.178741358 0.391958954 0.431313745 0.147614246 0.473770092 0.324705057 0.488323504 0.214945590 0.331701381 0.329080638 0.214578174 0.603403619 0.137651215 0.428952706 0.139151722 0.332205831 0.493122911 0.190072246 0.329816405 0.470969016 0.339719823 0.215827119 0.221190192
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 35 1
# 1 37 1
# 1 0 2
# 2 34 2
# 2 0 3
# 2 0 4
# 3 26 3
# 3 34 3
# 3 0 5
# 4 34 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5