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194_6_103140380 Dupes Run TOTOPOL

Structure Data

Name

194_6_103140380

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

19.589

UC volume (Å³)

7351.084

avg. TD₁₀

786

Lattice Parameters

15.572

35.006

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 39 65 94 119 143 176 225 285 342 394 455 538
VS T1	4.6.4.6.6.8
CS T2	1 4 9 16 26 42 65 94 128 167 211 256 305 363 426 489
VS T2	4.6.4.6.4.8
CS T3	1 4 10 20 34 52 76 109 148 184 214 256 323 400 472 533
VS T3	4.6.4.8.6.6_{3}
CS T4	1 4 8 15 27 41 57 81 117 160 209 267 319 354 397 474
VS T4	4.4.4.4.6_{4}.8
CS T5	1 4 8 13 24 40 54 74 110 158 212 267 316 358 407 478
VS T5	4.4.4.6_{3}.4.8
CS T6	1 4 10 17 25 41 64 91 129 177 223 264 311 376 453 523
VS T6	4.6.4.8.6.12_{11}

Topological Spheres data

D_i	D_f	D_sf
8.30	2.46	1.47

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103140380_bgbmin.cif
# energy = 0.232217
#FD = 19.59 T-atoms/1000 Angstroms^3

_cell_length_a           15.5719
_cell_length_b           15.5719
_cell_length_c           35.0056
_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 0.35538 0.46913 0.00772
O O_11_1 0.42127 0.42127 0.00000
O O_11_2 0.41363 0.58637 0.00570
O O_12_1 0.30087 0.43699 0.04922
O O_13_1 0.43192 0.29855 0.03185
Si Si2 0.27996 0.38335 0.09094
O O_22_1 0.15930 0.31860 0.09665
O O_23_1 0.33312 0.31927 0.08800
O O_24_1 0.32983 0.45567 0.12897
Si Si3 0.44576 0.36015 0.07130
O O_33_1 0.51729 0.48271 0.06680
O O_35_1 0.50144 0.33063 0.10075
Si Si4 0.37755 0.43151 0.16807
O O_44_1 0.46084 0.53916 0.18940
O O_45_1 0.44096 0.38777 0.15446
O O_46_1 0.28911 0.32915 0.19324
Si Si5 0.49650 0.33163 0.14579
O O_55_1 0.60691 0.39309 0.16331
O O_55_2 0.43911 0.21956 0.16229
Si Si6 0.20214 0.20442 0.20393
O O_66_1 0.19712 0.19856 0.25000
O O_66_2 0.09082 0.18164 0.18981
O O_66_3 0.22569 0.11284 0.19019

_iza_sc_Energy_eV_TO2 = 0.232217

_iza_sc_FrameworkDensity = 19.588865

_iza_sc_avgTD10 = 785.333

loop_
_iza_sc_CoordinationSequence
1 4 8 13 24 40 54 74 110 158 212 267 316 358 407 478 
1 4 10 17 25 41 64 91 129 177 223 264 311 376 453 523 
1 4 8 15 27 41 57 81 117 160 209 267 319 354 397 474 
1 4 10 20 34 52 76 109 148 184 214 256 323 400 472 533 
1 4 9 16 26 42 65 94 128 167 211 256 305 363 426 489 
1 4 10 21 39 65 94 119 143 176 225 285 342 394 455 538

loop_
_iza_sc_VertexSymbols
4.4.4.6_{3}.4.8
4.6.4.8.6.12_{11}
4.4.4.4.6_{4}.8
4.6.4.8.6.6_{3}
4.6.4.6.4.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 60 15.571928594 35.005619917 0.355383517 0.469130863 0.007718038 0.279958964 0.383353665 0.090942631 0.445756203 0.360146524 0.071299468 0.377551402 0.431511941 0.168066430 0.496500003 0.331633404 0.145790646 0.202142935 0.204421820 0.203930215 0.421272802 0.586368234 0.005699182 0.300865056 0.436990736 0.049217933 0.431915551 0.298547992 0.031846341 0.318600486 0.096652889 0.333117468 0.319268723 0.087995519 0.329829339 0.455672010 0.128969420 0.482710114 0.066795582 0.501436099 0.330627706 0.100746877 0.539163001 0.189400719 0.440958859 0.387774113 0.154460786 0.289106114 0.329154637 0.193244231 0.393094854 0.163306382 0.219555273 0.162286591 0.197115074 0.198557532 0.181644479 0.189806886 0.112843719 0.190193383 0.232217039
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 0 4
# 3 34 3
# 3 0 4
# 3 0 5
# 4 34 4
# 4 37 4
# 5 26 5
# 5 35 5
# 5 37 5