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194_6_102254439 Dupes Run TOTOPOL

Structure Data

Name

194_6_102254439

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

18.216

UC volume (Å³)

7905.373

avg. TD₁₀

716

Lattice Parameters

18.410

26.931

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 31 45 64 93 127 161 196 235 277 323 384 453
VS T1	4.6.4.8.4.10
CS T2	1 4 9 15 25 42 67 93 118 148 182 220 271 332 383 437
VS T2	4.5_{2}.4.8.4.10
CS T3	1 4 10 18 28 46 66 82 109 150 192 236 285 332 376 427
VS T3	4.6.4.8.8.12_{4}
CS T4	1 4 8 13 23 42 67 93 122 156 193 232 272 310 352 417
VS T4	4.4.4.6.4.10
CS T5	1 4 9 15 27 45 67 90 112 143 187 238 285 331 382 433
VS T5	4.4.4.5_{3}.5.12
CS T6	1 4 9 16 27 43 64 89 118 150 187 228 267 317 384 449
VS T6	4.5.4.6.4.12

Topological Spheres data

D_i	D_f	D_sf
11.14	3.57	3.18

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102254439_bgbmin.cif
# energy = 0.289334
#FD = 18.22 T-atoms/1000 Angstroms^3

_cell_length_a           18.4105
_cell_length_b           18.4105
_cell_length_c           26.9315
_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 0.47643 0.37557 0.00000
O O_11_1 0.43146 0.43146 0.00000
O O_11_2 0.56923 0.43077 -0.02175
O O_12_1 0.48600 0.33321 0.05409
O O_13_1 0.42255 0.31409 -0.04556
Si Si2 0.46585 0.36835 0.10476
O O_22_1 0.52804 0.47196 0.10937
O O_24_1 0.37369 0.33365 0.09182
O O_25_1 0.44918 0.31827 0.15762
Si Si3 0.23795 0.32700 0.04406
O O_33_1 0.16889 0.33778 0.06944
O O_34_1 0.22961 0.24500 0.07637
O O_34_2 0.31012 0.22618 0.01370
Si Si4 0.30861 0.23707 0.07209
O O_44_1 0.30774 0.15387 0.09885
Si Si5 0.36344 0.26682 0.19518
O O_55_1 0.38249 0.31060 0.25000
O O_55_2 0.35063 0.17531 0.20199
O O_56_1 0.26874 0.24936 0.17453
Si Si6 0.17049 0.16974 0.19014
O O_66_1 0.16629 0.16569 0.25000
O O_66_2 0.09202 0.18404 0.17126
O O_66_3 0.15801 0.07901 0.17080

_iza_sc_Energy_eV_TO2 = 0.289334

_iza_sc_FrameworkDensity = 18.215541

_iza_sc_avgTD10 = 714.833

loop_
_iza_sc_CoordinationSequence
1 4 9 15 27 45 67 90 112 143 187 238 285 331 382 433 
1 4 10 18 28 46 66 82 109 150 192 236 285 332 376 427 
1 4 9 15 25 42 67 93 118 148 182 220 271 332 383 437 
1 4 9 16 27 43 64 89 118 150 187 228 267 317 384 449 
1 4 9 18 31 45 64 93 127 161 196 235 277 323 384 453 
1 4 8 13 23 42 67 93 122 156 193 232 272 310 352 417

loop_
_iza_sc_VertexSymbols
4.4.4.5_{3}.5.12
4.6.4.8.8.12_{4}
4.5_{2}.4.8.4.10
4.5.4.6.4.12
4.6.4.8.4.10
4.4.4.6.4.10

#MMJT_TO_anneal_parms 60 18.410465462 26.931481325 0.476434835 0.375565988 0.000000042 0.465845304 0.368348011 0.104762884 0.237950344 0.327003941 0.044058592 0.308608396 0.237067500 0.072085021 0.363439058 0.266817967 0.195182146 0.170490701 0.169742158 0.190142710 0.431458261 0.430771086 -0.021750938 0.485997556 0.333209131 0.054091311 0.422551377 0.314093444 -0.045562736 0.471956708 0.109373559 0.373691577 0.333646327 0.091820273 0.449178161 0.318267164 0.157624358 0.337782710 0.069442787 0.229605657 0.244998397 0.076365393 0.310122293 0.226177916 0.013697699 0.153869734 0.098845996 0.382490379 0.310602662 0.175313346 0.201991189 0.268736233 0.249357485 0.174525196 0.166289747 0.165685676 0.184040848 0.171258587 0.079007187 0.170802596 0.289333849
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 3
# 1 0 4
# 2 35 2
# 2 0 3
# 2 7 3
# 3 37 3
# 4 26 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5