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194_6_109673248 Dupes Run TOTOPOL

Structure Data

Name

194_6_109673248

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

18.086

UC volume (Å³)

7961.972

avg. TD₁₀

857

Lattice Parameters

20.728

21.398

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 23 44 69 93 118 154 203 259 321 394 473 543 604
VS T1	4.6.4.8.6.7_{2}
CS T2	1 4 10 18 28 42 63 92 130 177 227 275 320 373 445 539
VS T2	4.4.5.6.8.10
CS T3	1 4 9 18 30 42 60 92 134 175 213 256 312 382 460 540
VS T3	4.4.4.5.6.8
CS T4	1 4 8 15 28 46 66 92 133 186 237 283 334 393 462 548
VS T4	4.4.4.5.4.10
CS T5	1 4 11 22 34 55 88 120 148 185 237 294 357 430 510 595
VS T5	4.7_{2}.5.8_{3}.6.8
CS T6	1 4 9 17 31 50 73 107 150 191 232 282 348 421 493 577
VS T6	4.5.4.7.4.8

Topological Spheres data

D_i	D_f	D_sf
9.52	2.83	2.34

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_109673248_bgbmin.cif
# energy = 0.233764
#FD = 18.09 T-atoms/1000 Angstroms^3

_cell_length_a           20.7280
_cell_length_b           20.7280
_cell_length_c           21.3981
_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 0.15726 0.15605 0.07512
O O_11_1 0.17685 0.17685 0.00000
O O_11_2 0.08207 0.16414 0.09227
O O_11_3 0.13705 0.06852 0.08403
O O_12_1 0.23606 0.21196 0.12196
Si Si2 0.29014 0.27696 0.17908
O O_22_1 0.29131 0.24354 0.25000
O O_23_1 0.24723 0.31785 0.18816
O O_24_1 0.37606 0.34938 0.15858
Si Si3 0.26494 0.39969 0.18296
O O_33_1 0.27791 0.43645 0.25000
O O_33_2 0.19709 0.39418 0.14554
O O_35_1 0.33423 0.45507 0.14670
Si Si4 0.43118 0.40724 0.10138
O O_44_1 0.51122 0.48878 0.12043
O O_46_1 0.44971 0.34946 0.06815
O O_46_2 0.38019 0.42022 0.04936
Si Si5 0.33130 0.52075 0.10895
O O_55_1 0.40831 0.59169 0.12264
O O_55_2 0.26876 0.53751 0.13582
O O_56_1 0.50492 0.32234 -0.03396
Si Si6 0.47744 0.37407 0.00000
O O_66_1 0.54515 0.45485 0.00546

_iza_sc_Energy_eV_TO2 = 0.233764

_iza_sc_FrameworkDensity = 18.086008

_iza_sc_avgTD10 = 855.667

loop_
_iza_sc_CoordinationSequence
1 4 10 23 44 69 93 118 154 203 259 321 394 473 543 604 
1 4 11 22 34 55 88 120 148 185 237 294 357 430 510 595 
1 4 9 18 30 42 60 92 134 175 213 256 312 382 460 540 
1 4 9 17 31 50 73 107 150 191 232 282 348 421 493 577 
1 4 10 18 28 42 63 92 130 177 227 275 320 373 445 539 
1 4 8 15 28 46 66 92 133 186 237 283 334 393 462 548

loop_
_iza_sc_VertexSymbols
4.6.4.8.6.7_{2}
4.7_{2}.5.8_{3}.6.8
4.4.4.5.6.8
4.5.4.7.4.8
4.4.5.6.8.10
4.4.4.5.4.10

#MMJT_TO_anneal_parms 60 20.727990245 21.398077342 0.157260761 0.156047865 0.075116015 0.290138239 0.276956618 0.179084252 0.264938325 0.399689682 0.182957901 0.431184279 0.407236519 0.101381918 0.331303550 0.520754968 0.108951846 0.477437442 0.374067342 0.000000371 0.176852366 0.164142521 0.092269661 0.068522852 0.084029118 0.236064154 0.211963653 0.121958475 0.291305945 0.243538984 0.247234325 0.317852245 0.188160430 0.376063788 0.349375058 0.158583968 0.277907494 0.436446617 0.394175249 0.145538849 0.334225345 0.455065011 0.146696716 0.488782385 0.120427762 0.449709691 0.349459069 0.068149193 0.380188960 0.420223580 0.049361302 0.591687227 0.122641923 0.537514525 0.135816521 0.504917310 0.322335781 -0.033960875 0.454853559 0.005463945 0.233763776
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 35 2
# 2 0 4
# 3 34 3
# 3 0 5
# 3 7 5
# 4 34 4
# 4 35 4
# 4 7 5
# 5 34 5