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194_6_109647641 Dupes Run TOTOPOL

Structure Data

Name

194_6_109647641

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

22.040

UC volume (Å³)

6533.667

avg. TD₁₀

994

Lattice Parameters

21.606

16.162

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 25 39 60 90 126 169 219 278 347 423 500 585 682
VS T1	5.8_{3}.6_{2}.8_{3}.7_{2}.8_{4}
CS T2	1 4 9 19 36 59 87 121 163 207 255 318 397 486 576 667
VS T2	4.5.4.6.4.8
CS T3	1 4 10 21 37 59 89 123 160 205 254 310 384 471 565 659
VS T3	4.5.4.8_{3}.8_{2}.10
CS T4	1 4 9 17 33 59 87 117 153 194 241 298 371 458 551 644
VS T4	4.5.4.6.4.8
CS T5	1 4 11 24 42 61 82 116 161 209 269 338 408 491 571 653
VS T5	4.6_{2}.5.8_{2}.6.6
CS T6	1 4 10 23 45 72 98 129 178 243 312 380 452 528 604 681
VS T6	4.6.4.8_{3}.6.6

Topological Spheres data

D_i	D_f	D_sf
7.40	4.70	1.58

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_109647641_bgbmin.cif
# energy = 0.274735
#FD = 22.04 T-atoms/1000 Angstroms^3

_cell_length_a           21.6059
_cell_length_b           21.6059
_cell_length_c           16.1615
_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 0.14739 0.14786 0.10303
O O_11_1 0.14436 0.14436 0.00000
O O_11_2 0.07086 0.14172 0.13217
O O_11_3 0.14990 0.07495 0.13291
O O_12_1 0.22009 0.22751 0.14786
Si Si2 0.25635 0.32067 0.16294
O O_22_1 0.22466 0.33084 0.25000
O O_23_1 0.23340 0.34859 0.08357
O O_24_1 0.34535 0.38310 0.16726
Si Si3 0.21465 0.30155 0.00000
O O_33_1 0.25997 0.25997 0.00000
O O_33_2 0.12736 0.25471 -0.00349
O O_35_1 0.23876 0.34759 -0.08290
Si Si4 0.40086 0.45867 0.11051
O O_44_1 0.46073 0.53927 0.15253
O O_46_1 0.44997 0.43368 0.07563
O O_46_2 0.35605 0.46575 0.03153
Si Si5 0.39840 0.26435 0.16181
O O_55_1 0.36089 0.26448 0.25000
O O_55_2 0.43623 0.21812 0.16952
O O_56_1 0.46019 0.33726 0.13942
Si Si6 0.48444 0.38757 0.06250
O O_66_1 0.56862 0.43138 0.06945

_iza_sc_Energy_eV_TO2 = 0.274735

_iza_sc_FrameworkDensity = 22.039571

_iza_sc_avgTD10 = 992.833

loop_
_iza_sc_CoordinationSequence
1 4 10 23 45 72 98 129 178 243 312 380 452 528 604 681 
1 4 12 25 39 60 90 126 169 219 278 347 423 500 585 682 
1 4 11 24 42 61 82 116 161 209 269 338 408 491 571 653 
1 4 9 19 36 59 87 121 163 207 255 318 397 486 576 667 
1 4 10 21 37 59 89 123 160 205 254 310 384 471 565 659 
1 4 9 17 33 59 87 117 153 194 241 298 371 458 551 644

loop_
_iza_sc_VertexSymbols
4.6.4.8_{3}.6.6
5.8_{3}.6_{2}.8_{3}.7_{2}.8_{4}
4.6_{2}.5.8_{2}.6.6
4.5.4.6.4.8
4.5.4.8_{3}.8_{2}.10
4.5.4.6.4.8

#MMJT_TO_anneal_parms 59 21.605939540 16.161528052 0.147392044 0.147862349 0.103034545 0.256353184 0.320666845 0.162936378 0.214650136 0.301547944 0.000001431 0.400863607 0.458671338 0.110505176 0.398399985 0.264353672 0.161810461 0.484442421 0.387574023 0.062499841 0.144361314 0.141718358 0.132174853 0.074951902 0.132908961 0.220092895 0.227510751 0.147863023 0.224660777 0.330840589 0.233399334 0.348586380 0.083573760 0.345347544 0.383098647 0.167260594 0.259970508 0.254710257 -0.003489580 0.238761743 0.347587289 -0.082901097 0.539265773 0.152530651 0.449967889 0.433683627 0.075634330 0.356048755 0.465745718 0.031534084 0.360893227 0.264478316 0.218116709 0.169519184 0.460192329 0.337256533 0.139421677 0.431384583 0.069449785 0.274735460
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 0 3
# 2 7 2
# 2 35 2
# 2 7 4
# 3 34 3
# 3 0 5
# 3 7 5
# 4 26 4
# 4 37 4
# 4 0 5
# 5 34 5