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194_5_2821547 Dupes Run TOTOPOL

Structure Data

Name

194_5_2821547

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

16.646

UC volume (Å³)

7209.061

avg. TD₁₀

733

Lattice Parameters

17.248

27.980

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 32 47 63 87 119 153 190 231 271 310 357 418
VS T1	4.4.4.8.6.8
CS T2	1 4 9 16 26 42 66 96 128 158 184 212 253 311 379 443
VS T2	4.4.4.6.6.8
CS T3	1 4 10 19 30 46 70 100 130 156 181 211 252 308 376 444
VS T3	4.6.4.6.6.6
CS T4	1 4 9 18 31 46 66 94 125 152 182 224 272 321 370 418
VS T4	4.4.4.6.6.12
CS T5	1 4 10 20 32 48 69 89 114 152 195 235 273 314 360 411
VS T5	4.4.6.8.6.12

Topological Spheres data

D_i	D_f	D_sf
10.28	7.33	2.50

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_2821547_bgbmin.cif
# energy = 0.001563
#FD = 16.65 T-atoms/1000 Angstroms^3

_cell_length_a           17.2483
_cell_length_b           17.2483
_cell_length_c           27.9805
_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 0.43081 0.39282 0.19598
O O_11_1 0.43810 0.36299 0.25000
O O_11_2 0.52840 0.47160 0.17853
O O_12_1 0.36061 0.42920 0.19493
O O_13_1 0.39639 0.30745 0.16072
Si Si2 0.33308 0.48814 0.16152
O O_22_1 0.40663 0.59337 0.16724
O O_22_2 0.23576 0.47153 0.17777
O O_24_1 0.32925 0.45838 0.10629
Si Si3 0.37173 0.27443 0.10577
O O_33_1 0.33580 0.16790 0.10282
O O_34_1 0.29425 0.29373 0.08688
O O_35_1 0.46009 0.32801 0.07256
Si Si4 0.27441 0.37276 0.07164
O O_44_1 0.16811 0.33621 0.07648
O O_45_1 0.40252 0.30561 -0.01681
Si Si5 0.48852 0.33202 0.01697
O O_55_1 0.56756 0.43244 0.00401
O O_55_2 0.52368 0.26184 0.00809

_iza_sc_Energy_eV_TO2 = 0.001563

_iza_sc_FrameworkDensity = 16.645735

_iza_sc_avgTD10 = 732.400

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 47 63 87 119 153 190 231 271 310 357 418 
1 4 9 16 26 42 66 96 128 158 184 212 253 311 379 443 
1 4 10 20 32 48 69 89 114 152 195 235 273 314 360 411 
1 4 9 18 31 46 66 94 125 152 182 224 272 321 370 418 
1 4 10 19 30 46 70 100 130 156 181 211 252 308 376 444

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.8
4.4.4.6.6.8
4.4.6.8.6.12
4.4.4.6.6.12
4.6.4.6.6.6

#MMJT_TO_anneal_parms 51 17.248287067 27.980514035 0.430809742 0.392820750 0.195982191 0.333076510 0.488143803 0.161522292 0.371730361 0.274429486 0.105768613 0.274410135 0.372756678 0.071637923 0.488517047 0.332022034 0.016968496 0.438102147 0.362989885 0.471601944 0.178528645 0.360609200 0.429197430 0.194932354 0.396390699 0.307451244 0.160719195 0.593373408 0.167237505 0.471525817 0.177771033 0.329253802 0.458378115 0.106285265 0.167901056 0.102815911 0.294249153 0.293731575 0.086881517 0.460090052 0.328008472 0.072562415 0.336214690 0.076475301 0.402516661 0.305605446 -0.016812563 0.432436040 0.004009500 0.261838115 0.008088123 0.001562848
# Graph Descriptor
# 194
# 5
# 0 0 0 0 0 
# 14
# 0 26 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 35 1
# 1 0 3
# 2 37 2
# 2 0 3
# 2 0 4
# 3 35 3
# 3 7 4
# 4 34 4
# 4 37 4