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194_6_110317670 Dupes Run TOTOPOL

Structure Data

Name

194_6_110317670

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

24.121

UC volume (Å³)

5969.748

avg. TD₁₀

1033

Lattice Parameters

16.001

26.923

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 58 85 118 158 204 253 306 369 450 547 648
VS T1	4.4.6.6.6.8
CS T2	1 4 10 21 39 65 93 121 164 228 297 361 430 516 615 711
VS T2	4.6_{2}.4.6_{2}.8_{2}.12_{6}
CS T3	1 4 11 24 41 63 92 125 166 218 274 335 406 485 571 666
VS T3	4.6_{2}.6.6_{2}.6.8_{2}
CS T4	1 4 9 18 34 57 84 115 153 197 248 309 374 442 528 638
VS T4	4.4.4.6.6.8
CS T5	1 4 12 25 40 64 100 142 187 232 282 355 450 537 605 679
VS T5	6.6.6.6_{2}.6_{2}.8_{2}
CS T6	1 4 10 22 43 74 111 149 193 250 316 381 444 519 617 731
VS T6	4.6_{2}.4.8_{2}.6.6

Topological Spheres data

D_i	D_f	D_sf
7.63	2.66	1.97

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110317670_bgbmin.cif
# energy = 0.259268
#FD = 24.12 T-atoms/1000 Angstroms^3

_cell_length_a           16.0012
_cell_length_b           16.0012
_cell_length_c           26.9228
_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 0.20102 0.20195 0.06197
O O_11_1 0.19732 0.19732 0.00000
O O_11_2 0.09560 0.19121 0.07865
O O_11_3 0.20656 0.10328 0.07935
O O_12_1 0.29860 0.31348 0.08904
Si Si2 0.36452 0.44470 0.09422
O O_22_1 0.48651 0.51349 0.09132
O O_23_1 0.33207 0.47784 0.14600
O O_24_1 0.32985 0.48132 0.04635
Si Si3 0.29258 0.41850 0.19858
O O_33_1 0.32552 0.48288 0.25000
O O_33_2 0.17787 0.35573 0.19629
O O_35_1 0.32651 0.34272 0.20163
Si Si4 0.41786 0.30120 0.00438
O O_44_1 0.35101 0.35101 0.00000
O O_44_2 0.36434 0.18217 0.01095
O O_46_1 0.48200 0.35353 0.05150
Si Si5 0.43918 0.39167 0.20151
O O_55_1 0.47286 0.35320 0.25000
O O_55_2 0.49159 0.50841 0.20260
O O_56_1 0.46045 0.36773 0.14913
Si Si6 0.50051 0.33433 0.10720
O O_66_1 0.61388 0.38612 0.11636
O O_66_2 0.44531 0.22266 0.11502

_iza_sc_Energy_eV_TO2 = 0.259268

_iza_sc_FrameworkDensity = 24.121494

_iza_sc_avgTD10 = 1032.167

loop_
_iza_sc_CoordinationSequence
1 4 10 22 43 74 111 149 193 250 316 381 444 519 617 731 
1 4 12 25 40 64 100 142 187 232 282 355 450 537 605 679 
1 4 10 21 39 65 93 121 164 228 297 361 430 516 615 711 
1 4 11 24 41 63 92 125 166 218 274 335 406 485 571 666 
1 4 9 18 34 57 84 115 153 197 248 309 374 442 528 638 
1 4 10 21 37 58 85 118 158 204 253 306 369 450 547 648

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{2}.6.6
6.6.6.6_{2}.6_{2}.8_{2}
4.6_{2}.4.6_{2}.8_{2}.12_{6}
4.6_{2}.6.6_{2}.6.8_{2}
4.4.4.6.6.8
4.4.6.6.6.8

#MMJT_TO_anneal_parms 60 16.001248477 26.922781216 0.201022436 0.201950327 0.061969655 0.364517370 0.444703982 0.094217142 0.292583090 0.418496010 0.198580944 0.417862597 0.301198748 0.004376463 0.439184399 0.391669472 0.201510338 0.500510237 0.334328717 0.107201727 0.197319594 0.191205413 0.078646138 0.103277532 0.079353955 0.298596417 0.313482961 0.089038828 0.513490865 0.091319044 0.332073758 0.477840468 0.146001307 0.329851224 0.481315383 0.046345676 0.325518541 0.482876803 0.355734081 0.196286208 0.326513514 0.342720167 0.201625880 0.351010688 0.182169898 0.010954199 0.482000706 0.353532792 0.051501628 0.472857625 0.353198307 0.508411451 0.202595949 0.460452433 0.367733463 0.149130207 0.386121891 0.116361797 0.222655828 0.115022189 0.259268232
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 7 3
# 2 26 2
# 2 35 2
# 2 0 4
# 3 7 3
# 3 37 3
# 3 0 5
# 4 26 4
# 4 34 4
# 4 0 5
# 5 34 5
# 5 37 5