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194_6_106356722 Dupes Run TOTOPOL

Structure Data

Name

194_6_106356722

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.70

FD (T/1000 Å³)

19.336

UC volume (Å³)

7447.123

avg. TD₁₀

714

Lattice Parameters

23.138

16.063

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 19 27 40 61 90 120 155 188 220 265 325 397 457
VS T1	4.5.5.8_{2}.5_{2}.8
CS T2	1 4 10 18 25 38 61 91 124 150 174 208 255 317 385 456
VS T2	4.5_{3}.4.6.6.12_{2}
CS T3	1 4 10 16 24 38 58 87 122 156 183 210 254 311 375 449
VS T3	4.5_{2}.4.6.5.6
CS T4	1 4 11 15 27 41 59 87 118 156 183 215 272 326 390 440
VS T4	4.5.5.5.5.5_{2}
CS T5	1 4 10 17 29 49 69 85 111 156 203 245 294 352 413 461
VS T5	4.5_{2}.4.12_{2}.5_{2}.12_{3}
CS T6	1 4 10 18 32 47 63 87 119 156 197 243 300 359 404 455
VS T6	4.5.4.8.5.12

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_106356722_bgbmin.cif
# energy = 0.697332
#FD = 19.34 T-atoms/1000 Angstroms^3

_cell_length_a           23.1376
_cell_length_b           23.1376
_cell_length_c           16.0628
_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 0.40431 0.48905 0.00001
O O_11_1 0.44711 0.44711 0.00000
O O_11_2 0.43645 0.56355 0.03290
O O_12_1 0.32621 0.45670 -0.00794
O O_13_1 0.39038 0.49033 -0.09928
Si Si2 0.38082 0.29931 0.00000
O O_22_1 0.33994 0.33994 0.00000
O O_24_1 0.34221 0.42435 0.08453
O O_25_1 0.23628 0.34537 0.06233
Si Si3 0.42616 0.34051 0.15860
O O_33_1 0.44886 0.32795 0.25000
O O_34_1 0.40040 0.38904 0.17192
O O_36_1 0.36126 0.26659 0.11779
Si Si4 0.39975 0.45541 0.16042
O O_44_1 0.37181 0.46616 0.25000
O O_44_2 0.47893 0.52107 0.14534
Si Si5 0.19431 0.26722 0.08034
O O_55_1 0.12462 0.24924 0.12295
O O_56_1 0.23310 0.23572 0.14008
O O_56_2 0.18242 0.24730 -0.01624
Si Si6 0.27940 0.20446 0.10871
O O_66_1 0.26771 0.13385 0.15300

_iza_sc_Energy_eV_TO2 = 0.697332

_iza_sc_FrameworkDensity = 19.336262

_iza_sc_avgTD10 = 713.500

loop_
_iza_sc_CoordinationSequence
1 4 10 16 24 38 58 87 122 156 183 210 254 311 375 449 
1 4 11 15 27 41 59 87 118 156 183 215 272 326 390 440 
1 4 11 19 27 40 61 90 120 155 188 220 265 325 397 457 
1 4 10 18 25 38 61 91 124 150 174 208 255 317 385 456 
1 4 10 17 29 49 69 85 111 156 203 245 294 352 413 461 
1 4 10 18 32 47 63 87 119 156 197 243 300 359 404 455

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.6.5.6
4.5.5.5.5.5_{2}
4.5.5.8_{2}.5_{2}.8
4.5_{3}.4.6.6.12_{2}
4.5_{2}.4.12_{2}.5_{2}.12_{3}
4.5.4.8.5.12

#MMJT_TO_anneal_parms 58 23.137634262 16.062807079 0.404314966 0.489052765 0.000008997 0.380815640 0.299312320 0.000000843 0.426157005 0.340513996 0.158599037 0.399752423 0.455408979 0.160417957 0.194309526 0.267215136 0.080344111 0.279404201 0.204456551 0.108706357 0.447114751 0.563551493 0.032899417 0.326210522 0.456702914 -0.007942674 0.390376541 0.490328193 -0.099284621 0.339944138 0.342210987 0.424353316 0.084525248 0.236281157 0.345371968 0.062331218 0.448859071 0.327949704 0.400396658 0.389044831 0.171922807 0.361264171 0.266589957 0.117785800 0.371814240 0.466156042 0.521067259 0.145343147 0.249237090 0.122946444 0.233095707 0.235718718 0.140081219 0.182416291 0.247301799 -0.016244944 0.133854976 0.153002361 0.697331916
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 7 1
# 0 7 2
# 1 7 1
# 1 7 3
# 1 7 4
# 2 26 2
# 2 0 3
# 2 0 5
# 3 26 3
# 3 34 3
# 4 35 4
# 4 0 5
# 4 7 5
# 5 37 5