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194_6_100542156 Dupes Run TOTOPOL

Structure Data

Name

194_6_100542156

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

20.193

UC volume (Å³)

7131.079

avg. TD₁₀

733

Lattice Parameters

20.995

18.681

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 13 21 34 54 81 112 148 197 258 315 361 412 482
VS T1	4.4.4.8.4.12
CS T2	1 4 9 17 29 46 70 100 131 163 203 253 308 367 434 504
VS T2	4.4.4.6.12.18_{3}
CS T3	1 4 10 21 36 54 77 107 144 184 227 278 335 391 447 511
VS T3	4.8.4.8.8.12
CS T4	1 4 8 12 17 27 45 70 102 140 180 222 273 338 408 471
VS T4	4.4.4.6.4.12
CS T5	1 4 8 13 22 38 61 89 120 153 190 235 291 356 424 494
VS T5	4.4.4.6.4.8_{2}
CS T6	1 4 8 15 28 46 70 98 127 165 216 270 322 379 444 510
VS T6	4.4.4.8.4.8

Topological Spheres data

D_i	D_f	D_sf
8.88	7.88	1.56

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100542156_bgbmin.cif
# energy = 0.294012
#FD = 20.19 T-atoms/1000 Angstroms^3

_cell_length_a           20.9946
_cell_length_b           20.9946
_cell_length_c           18.6814
_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 0.47475 0.38985 0.02382
O O_11_1 0.43583 0.43583 0.00000
O O_11_2 0.56219 0.43781 -0.00341
O O_12_1 0.48406 0.39058 0.10810
O O_13_1 0.30308 0.41666 0.00025
Si Si2 0.44364 0.39030 0.17815
O O_22_1 0.48732 0.39242 0.25000
O O_24_1 0.37418 0.31694 0.17886
O O_25_1 0.42277 0.45362 0.17707
Si Si3 0.23699 0.32745 0.00000
O O_33_1 0.26750 0.26750 0.00000
O O_33_2 0.15442 0.30884 0.03370
O O_34_1 0.31260 0.21801 0.08938
Si Si4 0.29916 0.25248 0.16565
O O_44_1 0.27644 0.21215 0.25000
O O_46_1 0.25158 0.28921 0.13948
Si Si5 0.37601 0.49476 0.17223
O O_55_1 0.35642 0.51135 0.25000
O O_55_2 0.42482 0.57518 0.13533
O O_56_1 0.29886 0.43871 0.13467
Si Si6 0.25176 0.35851 0.17342
O O_66_1 0.28662 0.36599 0.25000
O O_66_2 0.16840 0.33680 0.18056

_iza_sc_Energy_eV_TO2 = 0.294012

_iza_sc_FrameworkDensity = 20.193399

_iza_sc_avgTD10 = 732.333

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 46 70 100 131 163 203 253 308 367 434 504 
1 4 8 13 22 38 61 89 120 153 190 235 291 356 424 494 
1 4 10 21 36 54 77 107 144 184 227 278 335 391 447 511 
1 4 8 15 28 46 70 98 127 165 216 270 322 379 444 510 
1 4 8 12 17 27 45 70 102 140 180 222 273 338 408 471 
1 4 8 13 21 34 54 81 112 148 197 258 315 361 412 482

loop_
_iza_sc_VertexSymbols
4.4.4.6.12.18_{3}
4.4.4.6.4.8_{2}
4.8.4.8.8.12
4.4.4.8.4.8
4.4.4.6.4.12
4.4.4.8.4.12

#MMJT_TO_anneal_parms 59 20.994555736 18.681384279 0.474750485 0.389847074 0.023815123 0.443637893 0.390297667 0.178150211 0.236989092 0.327450088 0.000000094 0.299159832 0.252478714 0.165653560 0.376008024 0.494760115 0.172230065 0.251764141 0.358513715 0.173424783 0.435830682 0.437814155 -0.003410185 0.484062912 0.390575993 0.108097801 0.303082232 0.416662694 0.000253828 0.487317057 0.392423635 0.374177438 0.316941466 0.178857545 0.422774574 0.453615558 0.177070195 0.267502670 0.308841670 0.033704993 0.312597829 0.218010371 0.089380272 0.276440087 0.212149412 0.251579114 0.289214898 0.139483961 0.356423807 0.511350690 0.575183123 0.135333489 0.298859260 0.438706824 0.134670910 0.286620690 0.365990128 0.336795928 0.180563370 0.294012321
# 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 0 4
# 2 7 2
# 2 35 2
# 2 7 3
# 3 26 3
# 3 0 5
# 4 26 4
# 4 34 4
# 4 0 5
# 5 26 5
# 5 35 5