Viewer

194_6_109645619 Dupes Run TOTOPOL

Structure Data

Name

194_6_109645619

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

22.026

UC volume (Å³)

6537.869

avg. TD₁₀

955

Lattice Parameters

22.131

15.413

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 33 57 93 133 170 206 248 300 362 434 511 594
VS T1	4.8.4.8.5.6
CS T2	1 4 11 23 40 62 88 120 158 204 259 317 373 431 498 571
VS T2	4.6.5.8_{2}.6_{2}.8
CS T3	1 4 10 21 37 55 77 110 154 201 252 315 388 457 513 566
VS T3	4.6_{2}.4.8_{3}.6.6
CS T4	1 4 11 22 36 56 81 111 151 202 258 311 364 427 501 578
VS T4	4.6_{2}.5.8_{4}.6.8_{4}
CS T5	1 4 9 19 38 62 88 122 166 213 255 301 365 440 516 590
VS T5	4.5.4.8.4.8
CS T6	1 4 9 17 31 52 79 115 163 215 260 302 349 412 501 593
VS T6	4.4.4.5.6_{2}.8

Topological Spheres data

D_i	D_f	D_sf
6.26	4.24	3.43

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_109645619_bgbmin.cif
# energy = 0.287474
#FD = 22.03 T-atoms/1000 Angstroms^3

_cell_length_a           22.1312
_cell_length_b           22.1312
_cell_length_c           15.4133
_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 0.13936 0.13894 0.10715
O O_11_1 0.13504 0.13504 0.00000
O O_11_2 0.07331 0.14662 0.14108
O O_11_3 0.12948 0.06474 0.14160
O O_12_1 0.21638 0.20590 0.15046
Si Si2 0.23508 0.28981 0.16342
O O_22_1 0.20023 0.29193 0.25000
O O_23_1 0.21244 0.31467 0.08851
O O_24_1 0.30831 0.36073 0.16377
Si Si3 0.20710 0.29043 0.00000
O O_33_1 0.24887 0.24887 0.00000
O O_33_2 0.12370 0.24740 -0.02340
O O_35_1 0.24575 0.35002 -0.07602
Si Si4 0.29074 0.43112 0.16122
O O_44_1 0.32573 0.47501 0.25000
O O_44_2 0.20751 0.41501 0.16203
O O_46_1 0.33013 0.47845 0.07604
Si Si5 0.41252 0.27535 0.14903
O O_55_1 0.39527 0.29250 0.25000
O O_55_2 0.43426 0.21713 0.16120
O O_56_1 0.48014 0.34075 0.10106
Si Si6 0.52062 0.33363 0.01265
O O_66_1 0.59870 0.40130 0.00770
O O_66_2 0.52678 0.26339 0.01958

_iza_sc_Energy_eV_TO2 = 0.287474

_iza_sc_FrameworkDensity = 22.025513

_iza_sc_avgTD10 = 953.667

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 55 77 110 154 201 252 315 388 457 513 566 
1 4 11 22 36 56 81 111 151 202 258 311 364 427 501 578 
1 4 11 23 40 62 88 120 158 204 259 317 373 431 498 571 
1 4 9 17 31 52 79 115 163 215 260 302 349 412 501 593 
1 4 9 19 38 62 88 122 166 213 255 301 365 440 516 590 
1 4 10 19 33 57 93 133 170 206 248 300 362 434 511 594

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{3}.6.6
4.6_{2}.5.8_{4}.6.8_{4}
4.6.5.8_{2}.6_{2}.8
4.4.4.5.6_{2}.8
4.5.4.8.4.8
4.8.4.8.5.6

#MMJT_TO_anneal_parms 60 22.131201285 15.413307968 0.139361306 0.138936351 0.107147814 0.235082943 0.289812949 0.163416251 0.207099771 0.290428825 0.000000035 0.290737027 0.431118990 0.161215393 0.412521503 0.275353648 0.149031378 0.520624574 0.333628632 0.012648720 0.135043405 0.146620227 0.141076725 0.064740813 0.141604990 0.216375975 0.205901895 0.150462311 0.200232952 0.291931167 0.212441867 0.314673770 0.088512509 0.308308227 0.360732970 0.163765588 0.248872899 0.247402455 -0.023397648 0.245747321 0.350022396 -0.076024503 0.325732718 0.475007888 0.415010526 0.162029789 0.330126901 0.478449629 0.076044248 0.395267504 0.292497211 0.217130507 0.161204458 0.480136002 0.340748483 0.101057681 0.401302704 0.007697975 0.263389573 0.019576280 0.287474326
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 0 3
# 2 7 2
# 2 35 2
# 2 7 4
# 3 26 3
# 3 35 3
# 3 7 5
# 4 26 4
# 4 37 4
# 4 0 5
# 5 34 5
# 5 37 5