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194_6_102251776 Dupes Run TOTOPOL

Structure Data

Name

194_6_102251776

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

20.099

UC volume (Å³)

7164.654

avg. TD₁₀

826

Lattice Parameters

18.909

23.138

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 49 75 107 142 177 210 246 295 363 443 517
VS T1	4.4.4.8.6.6
CS T2	1 4 10 21 36 53 73 98 131 175 228 276 313 361 428 497
VS T2	4.5.4.6.12.12_{2}
CS T3	1 4 10 20 34 53 77 104 138 178 217 263 322 379 430 495
VS T3	4.5.4.6.8.10
CS T4	1 4 10 20 34 55 80 106 139 174 213 264 325 384 434 495
VS T4	4.5.4.6.8.8_{2}
CS T5	1 4 9 17 29 48 76 109 140 171 211 260 312 365 422 483
VS T5	4.4.4.10.6.6
CS T6	1 4 10 19 33 53 77 106 135 167 208 260 318 379 442 490
VS T6	4.5.4.8.5.12

Topological Spheres data

D_i	D_f	D_sf
6.32	2.74	2.74

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102251776_bgbmin.cif
# energy = 0.210758
#FD = 20.10 T-atoms/1000 Angstroms^3

_cell_length_a           18.9092
_cell_length_b           18.9092
_cell_length_c           23.1376
_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 0.46290 0.37436 0.01494
O O_11_1 0.43564 0.43564 0.00000
O O_11_2 0.56591 0.43409 0.01638
O O_12_1 0.41355 0.34620 0.07729
O O_13_1 0.30845 0.41717 0.03830
Si Si2 0.43123 0.40526 0.13455
O O_22_1 0.51765 0.48235 0.12218
O O_24_1 0.36976 0.44354 0.15301
O O_25_1 0.44011 0.35408 0.18529
Si Si3 0.24008 0.32991 0.06953
O O_33_1 0.15489 0.30979 0.04137
O O_34_1 0.23378 0.33178 0.14013
O O_36_1 0.24600 0.24768 0.06024
Si Si4 0.27837 0.40686 0.18191
O O_44_1 0.27701 0.38037 0.25000
O O_44_2 0.22961 0.45921 0.17490
Si Si5 0.51338 0.33293 0.18389
O O_55_1 0.53431 0.33263 0.25000
O O_55_2 0.59555 0.40445 0.15238
O O_55_3 0.48547 0.24274 0.15685
Si Si6 0.15860 0.15816 0.06557
O O_66_1 0.13325 0.13325 0.00000
O O_66_2 0.08250 0.16500 0.09558
O O_66_3 0.17140 0.08570 0.09464

_iza_sc_Energy_eV_TO2 = 0.210758

_iza_sc_FrameworkDensity = 20.098723

_iza_sc_avgTD10 = 825.167

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 53 77 106 135 167 208 260 318 379 442 490 
1 4 10 20 34 55 80 106 139 174 213 264 325 384 434 495 
1 4 10 20 34 53 77 104 138 178 217 263 322 379 430 495 
1 4 10 21 36 53 73 98 131 175 228 276 313 361 428 497 
1 4 9 17 30 49 75 107 142 177 210 246 295 363 443 517 
1 4 9 17 29 48 76 109 140 171 211 260 312 365 422 483

loop_
_iza_sc_VertexSymbols
4.5.4.8.5.12
4.5.4.6.8.8_{2}
4.5.4.6.8.10
4.5.4.6.12.12_{2}
4.4.4.8.6.6
4.4.4.10.6.6

#MMJT_TO_anneal_parms 60 18.909185577 23.137570418 0.462895381 0.374359255 0.014941137 0.431230312 0.405258236 0.134552173 0.240076555 0.329913740 0.069528029 0.278370920 0.406855035 0.181912495 0.513376224 0.332928261 0.183889093 0.158601792 0.158156571 0.065572527 0.435639883 0.434088935 0.016376371 0.413551810 0.346199708 0.077294621 0.308445947 0.417172106 0.038303427 0.482350547 0.122180801 0.369756897 0.443537000 0.153011820 0.440112622 0.354081725 0.185286244 0.309787955 0.041373042 0.233782895 0.331777955 0.140132621 0.245996172 0.247682235 0.060236995 0.277006206 0.380365106 0.459214923 0.174903386 0.534312036 0.332627304 0.404445332 0.152384886 0.242736684 0.156850481 0.133251140 0.164995614 0.095579796 0.085700327 0.094636679 0.210757738
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 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 0 5
# 3 26 3
# 3 35 3
# 4 26 4
# 4 34 4
# 4 37 4
# 5 7 5
# 5 35 5
# 5 37 5