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194_6_102151722 Dupes Run TOTOPOL

Structure Data

Name

194_6_102151722

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.93

FD (T/1000 Å³)

16.998

UC volume (Å³)

8471.791

avg. TD₁₀

597

Lattice Parameters

19.196

26.548

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 15 24 39 56 71 92 120 159 200 241 267 307 364
VS T1	4.6.4.6.5.6
CS T2	1 4 10 20 31 39 47 65 99 141 178 205 227 255 300 371
VS T2	4.6.4.6_{2}.6.16_{16}
CS T3	1 4 8 12 18 30 50 72 89 109 142 186 231 273 314 354
VS T3	4.4.4.5.4.6_{3}
CS T4	1 4 9 16 26 37 53 78 106 129 153 193 242 289 338 391
VS T4	4.4.4.12.5.12
CS T5	1 4 9 15 23 37 58 78 95 120 156 196 240 291 338 373
VS T5	4.4.4.12.5.6_{3}
CS T6	1 4 9 16 25 37 56 76 96 125 161 198 234 276 331 382
VS T6	4.4.4.6.5.12

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102151722_bgbmin.cif
# energy = 0.933431
#FD = 17.00 T-atoms/1000 Angstroms^3

_cell_length_a           19.1957
_cell_length_b           19.1957
_cell_length_c           26.5483
_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 0.47606 0.37635 0.00001
O O_11_1 0.43048 0.43048 0.00000
O O_11_2 0.56187 0.43813 -0.01457
O O_12_1 0.49918 0.33711 0.04528
O O_13_1 0.33377 0.46368 0.05676
Si Si2 0.46637 0.35707 0.09056
O O_22_1 0.55614 0.44386 0.08858
O O_23_1 0.42172 0.40759 0.09623
O O_24_1 0.30105 0.40038 -0.04463
Si Si3 0.34354 0.41422 0.10601
O O_35_1 0.26597 0.31722 0.11976
O O_36_1 0.36500 0.46900 0.15555
Si Si4 0.24075 0.33333 0.00001
O O_44_1 0.18230 0.36460 0.01611
O O_45_1 0.27134 0.31675 0.04190
O O_45_2 0.25187 0.20146 0.04040
Si Si5 0.21546 0.25263 0.07358
O O_55_1 0.11666 0.23332 0.06719
Si Si6 0.33307 0.51095 0.19359
O O_66_1 0.32820 0.47688 0.25000
O O_66_2 0.39269 0.60731 0.19301
O O_66_3 0.24492 0.48984 0.17599

_iza_sc_Energy_eV_TO2 = 0.933431

_iza_sc_FrameworkDensity = 16.997539

_iza_sc_avgTD10 = 595.833

loop_
_iza_sc_CoordinationSequence
1 4 8 12 18 30 50 72 89 109 142 186 231 273 314 354 
1 4 9 15 23 37 58 78 95 120 156 196 240 291 338 373 
1 4 10 15 24 39 56 71 92 120 159 200 241 267 307 364 
1 4 9 16 26 37 53 78 106 129 153 193 242 289 338 391 
1 4 9 16 25 37 56 76 96 125 161 198 234 276 331 382 
1 4 10 20 31 39 47 65 99 141 178 205 227 255 300 371

loop_
_iza_sc_VertexSymbols
4.4.4.5.4.6_{3}
4.4.4.12.5.6_{3}
4.6.4.6.5.6
4.4.4.12.5.12
4.4.4.6.5.12
4.6.4.6_{2}.6.16_{16}

#MMJT_TO_anneal_parms 59 19.195709894 26.548345535 0.476059855 0.376346722 0.000013749 0.466374853 0.357071999 0.090564749 0.343541506 0.414217600 0.106007328 0.240754515 0.333328479 0.000005327 0.215461166 0.252632124 0.073578438 0.333072255 0.510952307 0.193594809 0.430481486 0.438134121 -0.014574511 0.499178968 0.337110020 0.045277727 0.333771840 0.463680332 0.056762539 0.443859596 0.088576641 0.421721935 0.407592905 0.096226237 0.301049222 0.400383132 -0.044632912 0.265967509 0.317218099 0.119756308 0.365003400 0.468995136 0.155547960 0.364595069 0.016111301 0.271339166 0.316753194 0.041901968 0.251871898 0.201457814 0.040404301 0.233319376 0.067190200 0.328197426 0.476882222 0.607310936 0.193014058 0.489839325 0.175994074 0.933430874
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 2
# 1 7 3
# 2 0 4
# 2 0 5
# 3 35 3
# 3 0 4
# 3 7 4
# 4 35 4
# 5 26 5
# 5 34 5
# 5 35 5