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194_5_4704966 Dupes Run TOTOPOL

Structure Data

Name

194_5_4704966

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

23.699

UC volume (Å³)

3713.185

avg. TD₁₀

1046

Lattice Parameters

15.120

18.754

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 27 50 76 105 142 191 245 303 366 438 520 603 690
VS T1	4.6.6.7.7.7
CS T2	1 4 9 18 30 48 84 135 180 222 291 355 416 484 558 672
VS T2	4.7.4.7.4.7
CS T3	1 4 10 20 37 63 98 139 184 232 287 355 428 504 588 674
VS T3	4.6.4.7_{2}.5.8_{3}
CS T4	1 4 9 18 32 54 90 137 182 231 291 355 416 485 576 675
VS T4	4.5.4.7.4.7
CS T5	1 4 9 15 24 41 71 112 159 209 262 321 387 463 548 638
VS T5	4.5.4.6.4.6

Topological Spheres data

D_i	D_f	D_sf
5.91	1.04	1.04

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_4704966_bgbmin.cif
# energy = 0.183194
#FD = 23.70 T-atoms/1000 Angstroms^3

_cell_length_a           15.1202
_cell_length_b           15.1202
_cell_length_c           18.7543
_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 0.45564 0.34104 0.03237
O O_11_1 0.36473 0.36473 0.00000
O O_11_2 0.56977 0.43023 0.00297
O O_11_3 0.43801 0.21900 0.02290
O O_12_1 0.45657 0.36861 0.11730
Si Si2 0.35636 0.34320 0.16403
O O_22_1 0.37944 0.35775 0.25000
O O_23_1 0.28631 0.22970 0.14438
O O_25_1 0.29311 0.39898 0.13649
Si Si3 0.17228 0.17280 0.16493
O O_33_1 0.16910 0.17125 0.25000
O O_33_2 0.11374 0.22748 0.13272
O O_33_3 0.11968 0.05984 0.13346
Si Si4 0.33333 0.66667 0.16432
O O_44_1 0.33333 0.66667 0.25000
O O_45_1 0.27655 0.55310 0.13272
Si Si5 0.22291 0.44583 0.16437
O O_55_1 0.22594 0.45189 0.25000

_iza_sc_Energy_eV_TO2 = 0.183194

_iza_sc_FrameworkDensity = 23.699156

_iza_sc_avgTD10 = 1045.045

loop_
_iza_sc_CoordinationSequence
1 4 11 27 50 76 105 142 191 245 303 366 438 520 603 690 
1 4 10 20 37 63 98 139 184 232 287 355 428 504 588 674 
1 4 9 15 24 41 71 112 159 209 262 321 387 463 548 638 
1 4 9 18 30 48 84 135 180 222 291 355 416 484 558 672 
1 4 9 18 32 54 90 137 182 231 291 355 416 485 576 675

loop_
_iza_sc_VertexSymbols
4.6.6.7.7.7
4.6.4.7_{2}.5.8_{3}
4.5.4.6.4.6
4.7.4.7.4.7
4.5.4.7.4.7

#MMJT_TO_anneal_parms 39 15.120238361 18.754344382 0.455636960 0.341035663 0.032368859 0.356357974 0.343195890 0.164034731 0.172277013 0.172802341 0.164929862 0.164323708 0.445826242 0.164368347 0.364731004 0.430230995 0.002967600 0.219002668 0.022896438 0.456565538 0.368605937 0.117297470 0.379435638 0.357748112 0.286309464 0.229695072 0.144379241 0.293109421 0.398980028 0.136488516 0.169101962 0.171250442 0.227478279 0.132723908 0.059840864 0.133462071 0.553096128 0.132721370 0.451886697 0.183193760
# Graph Descriptor
# 194
# 5
# 0 0 0 3 15 
# 13
# 0 7 0
# 0 34 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 0 4
# 2 26 2
# 2 35 2
# 2 37 2
# 3 15 3
# 3 0 4
# 4 16 4