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194_6_199395889 Dupes Run TOTOPOL

Structure Data

Name

194_6_199395889

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

20.916

UC volume (Å³)

6310.922

avg. TD₁₀

852

Lattice Parameters

18.457

21.392

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 33 52 73 97 129 173 220 266 328 393 450 515
VS T1	4.4.4.6.8_{3}.12_{10}
CS T2	1 4 10 21 35 53 79 107 134 174 230 282 328 383 463 536
VS T2	4.7_{2}.4.8_{2}.6.7_{2}
CS T3	1 4 10 21 36 54 77 110 152 195 232 275 333 399 465 530
VS T3	4.6.4.8.6.12_{5}
CS T4	1 4 10 19 32 51 78 114 152 188 228 275 326 375 434 518
VS T4	4.6.4.6.6.7_{4}
CS T5	1 4 9 19 33 51 78 110 145 185 230 278 325 381 458 534
VS T5	4.4.4.6.7_{2}.8_{5}
CS T6	1 4 9 18 32 53 78 103 136 176 220 270 331 399 450 503
VS T6	4.4.4.6.8.8_{3}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_199395889_bgbmin.cif
# energy = 0.999993
#FD = 20.92 T-atoms/1000 Angstroms^3

_cell_length_a           18.4568
_cell_length_b           18.4568
_cell_length_c           21.3919
_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 0.25971 0.34389 0.02108
O O_11_1 0.25708 0.25708 0.00000
O O_11_2 0.16737 0.33474 0.01721
O O_12_1 0.31281 0.38210 0.09094
O O_13_1 0.40213 0.30303 0.03853
Si Si2 0.37492 0.39159 0.16467
O O_22_1 0.37555 0.39726 0.25000
O O_23_1 0.43518 0.35509 0.14818
O O_24_1 0.39314 0.47669 0.13396
Si Si3 0.37432 0.27147 0.11058
O O_33_1 0.38915 0.19457 0.12895
O O_35_1 0.27700 0.24565 0.12682
Si Si4 0.32823 0.50300 0.16058
O O_44_1 0.40397 0.59603 0.19175
O O_44_2 0.25837 0.51675 0.11884
O O_45_1 0.26675 0.40067 0.19099
Si Si5 0.22290 0.29493 0.15431
O O_55_1 0.13554 0.27107 0.12057
O O_56_1 0.18627 0.22610 0.19985
Si Si6 0.15185 0.15481 0.25000
O O_66_1 0.05099 0.10198 0.25000
O O_66_2 0.19712 0.09856 0.25000

_iza_sc_Energy_eV_TO2 = 0.999993

_iza_sc_FrameworkDensity = 20.916120

_iza_sc_avgTD10 = 851.364

loop_
_iza_sc_CoordinationSequence
1 4 9 18 33 52 73 97 129 173 220 266 328 393 450 515 
1 4 10 21 35 53 79 107 134 174 230 282 328 383 463 536 
1 4 9 18 32 53 78 103 136 176 220 270 331 399 450 503 
1 4 10 21 36 54 77 110 152 195 232 275 333 399 465 530 
1 4 9 19 33 51 78 110 145 185 230 278 325 381 458 534 
1 4 10 19 32 51 78 114 152 188 228 275 326 375 434 518

loop_
_iza_sc_VertexSymbols
4.4.4.6.8_{3}.12_{10}
4.7_{2}.4.8_{2}.6.7_{2}
4.4.4.6.8.8_{3}
4.6.4.8.6.12_{5}
4.4.4.6.7_{2}.8_{5}
4.6.4.6.6.7_{4}

#MMJT_TO_anneal_parms 55 18.456819675 21.391854318 0.259706565 0.343886795 0.021083589 0.374923990 0.391591278 0.164666114 0.374324099 0.271471207 0.110577300 0.328231122 0.503003245 0.160577176 0.222895222 0.294934010 0.154311542 0.151850462 0.154806326 0.257084582 0.334744663 0.017213295 0.312808125 0.382097588 0.090937311 0.402131381 0.303029453 0.038532038 0.375553280 0.397261556 0.435180240 0.355089242 0.148177654 0.393135519 0.476693942 0.133959200 0.194574076 0.128953589 0.277003884 0.245646490 0.126821011 0.596034812 0.191746855 0.516749159 0.118836373 0.266749727 0.400668620 0.190985825 0.271071638 0.120571179 0.186269473 0.226099347 0.199849686 0.101975600 0.098558739 0.999992537
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 10 
# 16
# 0 7 0
# 0 35 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 37 2
# 2 0 4
# 3 34 3
# 3 35 3
# 3 0 4
# 4 35 4
# 4 0 5
# 5 16 5
# 5 18 5