Viewer

194_6_100357179 Dupes Run TOTOPOL

Structure Data

Name

194_6_100357179

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

16.774

UC volume (Å³)

8584.891

avg. TD₁₀

628

Lattice Parameters

23.030

18.690

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 29 40 54 72 95 130 183 245 298 337 373 412
VS T1	4.4.6.6_{3}.6.8
CS T2	1 4 9 17 28 40 53 72 102 138 174 215 266 321 369 413
VS T2	4.4.4.6_{3}.8.8_{2}
CS T3	1 4 8 14 25 40 57 80 108 130 148 180 231 284 332 391
VS T3	4.4.4.18.4_{2}.8
CS T4	1 4 8 15 26 39 55 76 103 133 158 193 244 298 347 392
VS T4	4.4.4.6.4_{2}.6
CS T5	1 4 9 16 25 39 59 78 96 125 161 190 224 278 348 415
VS T5	4.4_{2}.6.0.6_{2}.8
CS T6	1 4 10 18 27 40 55 72 99 136 179 226 273 317 358 396
VS T6	4.4.6.6_{2}.6_{2}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
9.76	7.62	3.23

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100357179_bgbmin.cif
# energy = 0.282411
#FD = 16.77 T-atoms/1000 Angstroms^3

_cell_length_a           23.0300
_cell_length_b           23.0300
_cell_length_c           18.6903
_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 0.45941 0.41257 0.07010
O O_11_1 0.44582 0.44582 0.00000
O O_11_2 0.53671 0.46329 0.09690
O O_12_1 0.40309 0.39474 0.13581
O O_13_1 0.44805 0.34130 0.04018
Si Si2 0.32519 0.37266 0.16188
O O_22_1 0.32493 0.39423 0.25000
O O_23_1 0.29633 0.40209 0.09627
O O_24_1 0.27044 0.29261 0.14784
Si Si3 0.29839 0.37982 0.00712
O O_33_1 0.33736 0.33736 0.00000
O O_35_1 0.33197 0.22604 0.03386
Si Si4 0.19196 0.26587 0.17346
O O_44_1 0.20349 0.29719 0.25000
O O_44_2 0.14725 0.29451 0.13386
O O_46_1 0.14883 0.18520 0.18322
Si Si5 0.24980 0.17948 0.02928
O O_55_1 0.22674 0.22674 0.00000
O O_55_2 0.22875 0.11437 -0.01856
O O_56_1 0.20110 0.15547 0.09603
Si Si6 0.12638 0.12498 0.13231
O O_66_1 0.05870 0.11741 0.08938
O O_66_2 0.10871 0.05436 0.17187

_iza_sc_Energy_eV_TO2 = 0.282411

_iza_sc_FrameworkDensity = 16.773671

_iza_sc_avgTD10 = 627.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 25 40 57 80 108 130 148 180 231 284 332 391 
1 4 9 16 25 39 59 78 96 125 161 190 224 278 348 415 
1 4 8 15 26 39 55 76 103 133 158 193 244 298 347 392 
1 4 9 17 28 40 53 72 102 138 174 215 266 321 369 413 
1 4 10 18 27 40 55 72 99 136 179 226 273 317 358 396 
1 4 10 19 29 40 54 72 95 130 183 245 298 337 373 412

loop_
_iza_sc_VertexSymbols
4.4.4.18.4_{2}.8
4.4_{2}.6.0.6_{2}.8
4.4.4.6.4_{2}.6
4.4.4.6_{3}.8.8_{2}
4.4.6.6_{2}.6_{2}.8_{2}
4.4.6.6_{3}.6.8

#MMJT_TO_anneal_parms 58 23.029979241 18.690315682 0.459412664 0.412571750 0.070103121 0.325194522 0.372657551 0.161875544 0.298388709 0.379822272 0.007118579 0.191960838 0.265872805 0.173462405 0.249795457 0.179481599 0.029280293 0.126375418 0.124975442 0.132307660 0.445817209 0.463291730 0.096900832 0.403088996 0.394741017 0.135814276 0.448054883 0.341302081 0.040181442 0.324927261 0.394233531 0.296329718 0.402086323 0.096267314 0.270440355 0.292613147 0.147835900 0.337356183 0.331967296 0.226040949 0.033863411 0.203488630 0.297186336 0.294507124 0.133857532 0.148830930 0.185201657 0.183223441 0.226744044 0.114374036 -0.018562268 0.201102547 0.155471166 0.096027768 0.117407107 0.089377133 0.054356382 0.171874489 0.282410697
# 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 2
# 1 0 3
# 2 7 2
# 2 7 4
# 3 26 3
# 3 35 3
# 3 0 5
# 4 7 4
# 4 37 4
# 4 0 5
# 5 35 5
# 5 37 5