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194_6_253943469 Dupes Run TOTOPOL

Structure Data

Name

194_6_253943469

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

22.294

UC volume (Å³)

5382.581

avg. TD₁₀

908

Lattice Parameters

14.065

31.417

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 32 55 87 123 159 200 250 309 365 425 499 585
VS T1	3.6.4.8_{2}.6.8
CS T2	1 4 7 12 24 44 72 104 129 163 219 288 353 403 450 521
VS T2	3.4.4.8.4.8
CS T3	1 4 9 20 36 56 85 116 152 199 247 300 359 425 501 574
VS T3	3.8_{2}.4.7.6.8
CS T4	1 4 9 19 36 59 85 117 159 200 242 299 368 438 503 570
VS T4	3.4.7.8_{3}.8.12_{5}
CS T5	1 4 9 18 32 52 74 105 147 187 237 297 345 401 475 551
VS T5	4.7.4.8.4.8
CS T6	1 4 10 21 36 54 81 115 154 200 245 293 355 419 487 572
VS T6	4.6.4.7.8.9

Topological Spheres data

D_i	D_f	D_sf
6.13	0.95	0.89

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_253943469_bgbmin.cif
# energy = 0.263578
#FD = 22.29 T-atoms/1000 Angstroms^3

_cell_length_a           14.0653
_cell_length_b           14.0653
_cell_length_c           31.4168
_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 0.37651 0.43870 0.04454
O O_11_1 0.41447 0.41447 0.00000
O O_11_2 0.42481 0.57519 0.04415
O O_12_1 0.25662 0.33698 0.03557
O O_13_1 0.39538 0.39966 0.09237
Si Si2 0.19937 0.20304 0.05208
O O_22_1 0.07024 0.14049 0.03977
O O_22_2 0.25313 0.12656 0.03669
O O_23_1 0.20685 0.21006 0.10285
Si Si3 0.27227 0.33509 0.11953
O O_33_1 0.19521 0.39043 0.11061
O O_34_1 0.28215 0.32712 0.17070
Si Si4 0.33545 0.27154 0.19965
O O_44_1 0.30983 0.27669 0.25000
O O_44_2 0.29152 0.14576 0.18513
O O_45_1 0.46492 0.34548 0.19037
Si Si5 0.52423 0.47577 0.20027
O O_55_1 0.51333 0.48667 0.25000
O O_56_1 0.46306 0.53694 0.17679
Si Si6 0.40069 0.59931 0.19865
O O_66_1 0.27116 0.54233 0.18515
O O_66_2 0.40575 0.59425 0.25000

_iza_sc_Energy_eV_TO2 = 0.263578

_iza_sc_FrameworkDensity = 22.293982

_iza_sc_avgTD10 = 907.500

loop_
_iza_sc_CoordinationSequence
1 4 9 19 36 59 85 117 159 200 242 299 368 438 503 570 
1 4 9 18 32 55 87 123 159 200 250 309 365 425 499 585 
1 4 9 20 36 56 85 116 152 199 247 300 359 425 501 574 
1 4 10 21 36 54 81 115 154 200 245 293 355 419 487 572 
1 4 9 18 32 52 74 105 147 187 237 297 345 401 475 551 
1 4 7 12 24 44 72 104 129 163 219 288 353 403 450 521

loop_
_iza_sc_VertexSymbols
3.4.7.8_{3}.8.12_{5}
3.6.4.8_{2}.6.8
3.8_{2}.4.7.6.8
4.6.4.7.8.9
4.7.4.8.4.8
3.4.4.8.4.8

#MMJT_TO_anneal_parms 52 14.065338682 31.416846088 0.376509709 0.438704854 0.044544944 0.199367803 0.203042694 0.052082735 0.272266373 0.335091371 0.119533298 0.335454299 0.271544046 0.199651227 0.475771305 0.200266075 0.599306960 0.198654707 0.414470411 0.575193323 0.044150219 0.256624449 0.336982029 0.035566529 0.395384628 0.399664037 0.092368387 0.140488829 0.039768679 0.126564055 0.036690684 0.206852673 0.210064614 0.102849919 0.390426288 0.110609123 0.282151004 0.327120339 0.170701469 0.309828829 0.276687764 0.145759073 0.185133526 0.464917905 0.345481977 0.190374655 0.486674305 0.536939834 0.176794571 0.542327408 0.185150877 0.594246415 0.263578439
# Graph Descriptor
# 194
# 6
# 0 0 0 0 14 14 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 35 1
# 1 37 1
# 1 0 2
# 2 35 2
# 2 0 3
# 3 26 3
# 3 37 3
# 3 0 4
# 4 15 4
# 4 0 5
# 5 3 5
# 5 15 5