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194_6_100700737 Dupes Run TOTOPOL

Structure Data

Name

194_6_100700737

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

19.145

UC volume (Å³)

7521.476

avg. TD₁₀

894

Lattice Parameters

25.519

13.337

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 33 54 75 96 123 164 222 287 350 415 489 570
VS T1	4.4.4.8.6.7_{2}
CS T2	1 4 10 20 36 60 90 124 163 207 252 302 364 432 499 570
VS T2	4.4.6.8.6.12_{7}
CS T3	1 4 10 19 33 51 77 112 149 189 239 291 357 420 491 560
VS T3	4.6.4.7.5.6
CS T4	1 4 10 20 36 58 90 128 167 210 258 312 365 422 503 599
VS T4	4.4.5.8.5_{3}.8
CS T5	1 4 10 19 33 54 82 116 152 192 240 294 354 410 470 556
VS T5	4.6.4.8.5_{2}.6
CS T6	1 4 10 21 35 51 72 98 133 177 224 279 348 426 504 572
VS T6	4.6.4.7_{2}.6.8

Topological Spheres data

D_i	D_f	D_sf
9.40	6.14	2.84

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100700737_bgbmin.cif
# energy = 0.299760
#FD = 19.15 T-atoms/1000 Angstroms^3

_cell_length_a           25.5190
_cell_length_b           25.5190
_cell_length_c           13.3366
_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 0.47640 0.40323 0.01524
O O_11_1 0.44071 0.44071 0.00000
O O_11_2 0.54853 0.45147 0.02569
O O_12_1 0.44652 0.38416 0.12375
O O_13_1 0.34481 0.46561 0.06207
Si Si2 0.37389 0.33965 0.13625
O O_22_1 0.35704 0.33282 0.25000
O O_24_1 0.37410 0.28278 0.09967
O O_24_2 0.32146 0.34986 0.07992
Si Si3 0.27757 0.43618 0.12495
O O_33_1 0.28577 0.43160 0.25000
O O_33_2 0.23399 0.46798 0.10653
O O_34_1 0.23691 0.36884 0.07440
Si Si4 0.33990 0.26584 0.00000
O O_45_1 0.27299 0.21804 0.03640
Si Si5 0.24368 0.18412 0.14439
O O_55_1 0.27930 0.21575 0.25000
O O_55_2 0.23604 0.11802 0.13816
O O_56_1 0.17836 0.17703 0.15098
Si Si6 0.11800 0.11838 0.11746
O O_66_1 0.11649 0.11649 0.00000
O O_66_2 0.06116 0.12231 0.15510
O O_66_3 0.11422 0.05711 0.15546

_iza_sc_Energy_eV_TO2 = 0.299760

_iza_sc_FrameworkDensity = 19.145101

_iza_sc_avgTD10 = 893.500

loop_
_iza_sc_CoordinationSequence
1 4 10 20 36 58 90 128 167 210 258 312 365 422 503 599 
1 4 10 19 33 54 82 116 152 192 240 294 354 410 470 556 
1 4 10 20 36 60 90 124 163 207 252 302 364 432 499 570 
1 4 10 19 33 51 77 112 149 189 239 291 357 420 491 560 
1 4 10 21 35 51 72 98 133 177 224 279 348 426 504 572 
1 4 9 18 33 54 75 96 123 164 222 287 350 415 489 570

loop_
_iza_sc_VertexSymbols
4.4.5.8.5_{3}.8
4.6.4.8.5_{2}.6
4.4.6.8.6.12_{7}
4.6.4.7.5.6
4.6.4.7_{2}.6.8
4.4.4.8.6.7_{2}

#MMJT_TO_anneal_parms 59 25.519026429 13.336627007 0.476400980 0.403230791 0.015236281 0.373885198 0.339648063 0.136249345 0.277566668 0.436177086 0.124950474 0.339904713 0.265839608 0.000000126 0.243683878 0.184120387 0.144390101 0.118004819 0.118382056 0.117461553 0.440706111 0.451470153 0.025686600 0.446518787 0.384157694 0.123749119 0.344814443 0.465613395 0.062073020 0.357036722 0.332820369 0.374101078 0.282780811 0.099672385 0.321460368 0.349864567 0.079923985 0.285769386 0.431600822 0.467982396 0.106529234 0.236914250 0.368836041 0.074400457 0.272990019 0.218044015 0.036398377 0.279303332 0.215746636 0.118018348 0.138157089 0.178355223 0.177028977 0.150975645 0.116489828 0.122311230 0.155098755 0.057111263 0.155462218 0.299759508
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 7 3
# 2 26 2
# 2 35 2
# 2 7 3
# 3 0 4
# 4 26 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5