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194_5_3795140 Dupes Run TOTOPOL

Structure Data

Name

194_5_3795140

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

24.353

UC volume (Å³)

4434.758

avg. TD₁₀

904

Lattice Parameters

14.102

25.752

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 32 51 78 110 142 178 226 288 356 420 482 552
VS T1	4.6.4.6.5.6
CS T2	1 4 9 19 36 55 75 104 148 201 250 294 345 410 484 561
VS T2	4.4.4.8_{3}.12_{2}.0
CS T3	1 4 10 20 34 55 80 108 147 195 247 300 351 406 479 565
VS T3	4.5.4.8_{2}.8.12_{2}
CS T4	1 4 10 20 35 57 87 124 165 204 242 290 355 432 506 571
VS T4	4.6.4.8.5.6
CS T5	1 4 9 17 30 51 81 116 152 190 236 294 359 423 486 555
VS T5	4.6.4.8.4.8_{2}

Topological Spheres data

D_i	D_f	D_sf
5.21	0.87	0.80

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_3795140_bgbmin.cif
# energy = 0.254274
#FD = 24.35 T-atoms/1000 Angstroms^3

_cell_length_a           14.1016
_cell_length_b           14.1016
_cell_length_c           25.7515
_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 0.38755 0.42334 0.06123
O O_11_1 0.40426 0.40426 0.00000
O O_11_2 0.44282 0.55718 0.07170
O O_12_1 0.26193 0.33654 0.07647
O O_13_1 0.44054 0.38098 0.10318
Si Si2 0.19884 0.20129 0.06166
O O_22_1 0.19602 0.19602 0.00000
O O_22_2 0.07191 0.14382 0.08024
O O_22_3 0.25518 0.12759 0.08051
Si Si3 0.43095 0.38262 0.16756
O O_33_1 0.55801 0.44199 0.19129
O O_34_1 0.33731 0.26090 0.18161
O O_35_1 0.37240 0.44276 0.19450
Si Si4 0.19980 0.19753 0.18922
O O_44_1 0.18470 0.18693 0.25000
O O_44_2 0.12776 0.25553 0.16942
O O_44_3 0.14534 0.07267 0.16803
Si Si5 0.33884 0.47418 0.25000
O O_55_1 0.39502 0.60498 0.25000
O O_55_2 0.20903 0.41807 0.25000

_iza_sc_Energy_eV_TO2 = 0.254274

_iza_sc_FrameworkDensity = 24.353081

_iza_sc_avgTD10 = 903.222

loop_
_iza_sc_CoordinationSequence
1 4 9 19 36 55 75 104 148 201 250 294 345 410 484 561 
1 4 9 17 30 51 81 116 152 190 236 294 359 423 486 555 
1 4 10 20 34 55 80 108 147 195 247 300 351 406 479 565 
1 4 10 20 35 57 87 124 165 204 242 290 355 432 506 571 
1 4 10 19 32 51 78 110 142 178 226 288 356 420 482 552

loop_
_iza_sc_VertexSymbols
4.4.4.8_{3}.12_{2}.0
4.6.4.8.4.8_{2}
4.5.4.8_{2}.8.12_{2}
4.6.4.8.5.6
4.6.4.6.5.6

#MMJT_TO_anneal_parms 46 14.101593240 25.751518333 0.387546828 0.423343577 0.061233998 0.198839408 0.201290338 0.061658935 0.430950251 0.382617208 0.167564370 0.199798653 0.197526324 0.189220842 0.338842561 0.474183396 0.404261899 0.557179740 0.071701224 0.261931063 0.336541754 0.076465246 0.440535055 0.380981025 0.103182371 0.196015245 0.143822140 0.080240532 0.127590270 0.080506748 0.441989243 0.191285705 0.337313340 0.260901735 0.181607765 0.372397049 0.442759584 0.194498262 0.184695708 0.186926849 0.255528076 0.169416564 0.072671356 0.168029054 0.604983140 0.418065086 0.254274244
# Graph Descriptor
# 194
# 5
# 0 0 0 0 10 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 7 1
# 1 35 1
# 1 37 1
# 2 34 2
# 2 0 3
# 2 0 4
# 3 26 3
# 3 35 3
# 3 37 3
# 4 15 4
# 4 16 4