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194_5_6626567 Dupes Run TOTOPOL

Structure Data

Name

194_5_6626567

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

20.927

UC volume (Å³)

3153.800

avg. TD₁₀

904

Lattice Parameters

17.084

12.478

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 14 20 34 60 104 158 200 232 300 388 440 488 588
VS T1	3.9.6.6.6.6
CS T2	1 4 6 8 16 26 40 70 124 180 226 272 312 399 476 537
VS T2	3.3.4.6.4.6
CS T3	1 4 10 17 25 43 76 115 158 208 269 326 380 442 549 637
VS T3	4.11.4.11.5.6_{2}
CS T4	1 4 10 20 36 62 90 129 173 210 260 330 394 465 541 621
VS T4	3.12_{2}.5.11_{2}.5.11_{2}
CS T5	1 4 9 17 32 57 91 122 152 204 275 338 383 451 549 639
VS T5	3.4.5.6.6.11

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 1.014

data_194_5_6626567_bgbmin.cif
# energy = 0.999996
#FD = 20.93 T-atoms/1000 Angstroms^3

_cell_length_a           17.0838
_cell_length_b           17.0838
_cell_length_c           12.4777
_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 0.31939 0.49677 0.10872
O O_11_1 0.40203 0.59797 0.15210
O O_11_2 0.25194 0.50388 0.02491
O O_13_1 0.27866 0.39577 0.16201
O O_14_1 0.37682 0.47428 0.05513
Si Si2 0.25918 0.12959 0.25000
O O_23_1 0.30018 0.24266 0.25000
O O_25_1 0.20808 0.10404 0.13326
Si Si3 0.24455 0.31625 0.25000
O O_33_1 0.13158 0.26316 0.25000
Si Si4 0.47456 0.52544 0.10863
O O_44_1 0.50000 0.50000 0.00000
O O_44_2 0.48963 0.51037 0.25000
Si Si5 0.10459 0.05230 0.12682
O O_55_1 0.05348 0.10695 0.08896
O O_55_2 0.09657 0.04829 0.25000

_iza_sc_Energy_eV_TO2 = 0.999996

_iza_sc_FrameworkDensity = 20.927273

_iza_sc_avgTD10 = 903.364

loop_
_iza_sc_CoordinationSequence
1 4 9 17 32 57 91 122 152 204 275 338 383 451 549 639 
1 4 10 14 20 34 60 104 158 200 232 300 388 440 488 588 
1 4 10 17 25 43 76 115 158 208 269 326 380 442 549 637 
1 4 10 20 36 62 90 129 173 210 260 330 394 465 541 621 
1 4 6 8 16 26 40 70 124 180 226 272 312 399 476 537

loop_
_iza_sc_VertexSymbols
3.4.5.6.6.11
3.9.6.6.6.6
4.11.4.11.5.6_{2}
3.12_{2}.5.11_{2}.5.11_{2}
3.3.4.6.4.6

#MMJT_TO_anneal_parms 31 17.083758050 12.477680160 0.319389611 0.496769723 0.108719124 0.129591489 0.244550443 0.316247253 0.525437157 0.108627073 0.052297019 0.126821631 0.597970724 0.152100459 0.503880767 0.024908538 0.278661141 0.395774707 0.162013900 0.376818606 0.474277275 0.055134106 0.300175552 0.242664931 0.104039000 0.133260578 0.263160000 0.510365365 0.106952251 0.088960914 0.048286398 0.999995556
# Graph Descriptor
# 194
# 5
# 0 7 10 14 16 
# 11
# 0 34 0
# 0 35 0
# 0 0 2
# 0 0 3
# 1 0 2
# 1 0 4
# 2 16 2
# 3 7 3
# 3 15 3
# 4 1 4
# 4 18 4