Viewer

194_5_2502379 Dupes Run TOTOPOL

Structure Data

Name

194_5_2502379

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

18.027

UC volume (Å³)

6656.654

avg. TD₁₀

849

Lattice Parameters

18.101

23.459

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 55 80 108 140 177 216 264 323 380 433 495
VS T1	4.5.4.6.8.8
CS T2	1 4 10 20 35 55 80 107 141 182 223 267 315 369 429 500
VS T2	4.5.4.5.8.8
CS T3	1 4 9 17 29 47 73 105 141 179 219 263 311 366 429 496
VS T3	4.4.4.8_{2}.6.6
CS T4	1 4 10 21 37 58 83 111 142 176 217 268 324 383 443 501
VS T4	4.4.5.6.8_{2}.8_{2}
CS T5	1 4 10 20 34 53 78 106 140 182 223 264 310 363 427 497
VS T5	4.5.4.6.8.8_{2}

Topological Spheres data

D_i	D_f	D_sf
7.41	2.86	2.86

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_2502379_bgbmin.cif
# energy = 0.004300
#FD = 18.03 T-atoms/1000 Angstroms^3

_cell_length_a           18.1013
_cell_length_b           18.1013
_cell_length_c           23.4588
_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 0.26302 0.35736 0.01037
O O_11_1 0.27584 0.27584 0.00000
O O_11_2 0.16620 0.33241 -0.00603
O O_12_1 0.28121 0.38548 0.07666
O O_13_1 0.32984 0.43608 -0.02902
Si Si2 0.25588 0.34861 0.14092
O O_22_1 0.18500 0.37001 0.16565
O O_24_1 0.33995 0.39266 0.18103
O O_25_1 0.21674 0.24627 0.14054
Si Si3 0.48871 0.33279 0.08565
O O_33_1 0.58032 0.41968 0.08563
O O_33_2 0.50344 0.25172 0.08620
O O_34_1 0.43525 0.33044 0.14182
Si Si4 0.43204 0.39841 0.18540
O O_44_1 0.44700 0.37693 0.25000
O O_44_2 0.50603 0.49397 0.16866
Si Si5 0.16741 0.16908 0.18574
O O_55_1 0.19753 0.20444 0.25000
O O_55_2 0.06535 0.13070 0.17991
O O_55_3 0.19029 0.09514 0.17225

_iza_sc_Energy_eV_TO2 = 0.004300

_iza_sc_FrameworkDensity = 18.027080

_iza_sc_avgTD10 = 848.200

loop_
_iza_sc_CoordinationSequence
1 4 10 20 35 55 80 107 141 182 223 267 315 369 429 500 
1 4 10 20 34 53 78 106 140 182 223 264 310 363 427 497 
1 4 10 21 37 58 83 111 142 176 217 268 324 383 443 501 
1 4 10 21 36 55 80 108 140 177 216 264 323 380 433 495 
1 4 9 17 29 47 73 105 141 179 219 263 311 366 429 496

loop_
_iza_sc_VertexSymbols
4.5.4.5.8.8
4.5.4.6.8.8_{2}
4.4.5.6.8_{2}.8_{2}
4.5.4.6.8.8
4.4.4.8_{2}.6.6

#MMJT_TO_anneal_parms 51 18.101281919 23.458841694 0.263016534 0.357357381 0.010366205 0.255877029 0.348613063 0.140917792 0.488705384 0.332792063 0.085651476 0.432040866 0.398405575 0.185403789 0.167408895 0.169079881 0.185743201 0.275836053 0.332408654 -0.006026575 0.281214599 0.385483112 0.076656928 0.329835815 0.436076124 -0.029019773 0.370007932 0.165651094 0.339954192 0.392662626 0.181032497 0.216739368 0.246270140 0.140544959 0.419677263 0.085633223 0.251718970 0.086201875 0.435246887 0.330438267 0.141820977 0.447000223 0.376926634 0.493965378 0.168661850 0.197529940 0.204443297 0.130704566 0.179908201 0.095144426 0.172253593 0.004300056
# Graph Descriptor
# 194
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 35 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 3
# 1 0 4
# 2 34 2
# 2 37 2
# 2 0 3
# 3 26 3
# 3 34 3
# 4 26 4
# 4 35 4
# 4 37 4