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194_6_100359084 Dupes Run TOTOPOL

Structure Data

Name

194_6_100359084

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

15.562

UC volume (Å³)

9253.164

avg. TD₁₀

644

Lattice Parameters

23.744

18.953

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 18 28 40 56 77 106 143 180 226 282 337 387 421
VS T1	4.5_{3}.4.8.5.6
CS T2	1 4 10 19 28 41 61 82 102 134 195 270 327 360 386 419
VS T2	4.6.4.6.8_{3}.8_{5}
CS T3	1 4 8 12 25 41 54 77 102 133 161 190 244 307 363 413
VS T3	4.4.4.5.4_{2}.5_{2}
CS T4	1 4 10 17 26 40 59 83 108 135 167 200 245 308 373 438
VS T4	4_{2}.8.5.0.5_{3}.8
CS T5	1 4 9 13 26 40 53 71 100 133 170 217 283 342 379 411
VS T5	4.5.4.5_{2}.4.6
CS T6	1 4 8 14 25 42 62 84 108 130 153 184 225 279 350 437
VS T6	4.4.4.0.4_{2}.8

Topological Spheres data

D_i	D_f	D_sf
11.21	6.84	3.29

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100359084_bgbmin.cif
# energy = 0.279064
#FD = 15.56 T-atoms/1000 Angstroms^3

_cell_length_a           23.7436
_cell_length_b           23.7436
_cell_length_c           18.9525
_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 0.40341 0.47187 0.04173
O O_11_1 0.44862 0.44862 0.00000
O O_11_2 0.44860 0.55140 0.05190
O O_12_1 0.37501 0.43312 0.11989
O O_13_1 0.33976 0.45031 -0.00959
Si Si2 0.35006 0.36507 0.16803
O O_22_1 0.37650 0.38252 0.25000
O O_23_1 0.38099 0.32569 0.12815
O O_24_1 0.26941 0.31651 0.17116
Si Si3 0.37704 0.30846 0.04339
O O_33_1 0.34688 0.34688 0.00000
O O_35_1 0.22843 0.33213 -0.03355
Si Si4 0.19187 0.26108 0.15612
O O_44_1 0.14167 0.28334 0.18443
O O_45_1 0.18082 0.25708 0.07770
O O_46_1 0.16856 0.18459 0.17604
Si Si5 0.19122 0.25846 0.00000
O O_55_1 0.24750 0.24750 0.00000
O O_56_1 0.19338 0.15016 0.05104
Si Si6 0.13402 0.13078 0.10978
O O_66_1 0.06600 0.13200 0.08344
O O_66_2 0.11392 0.05696 0.13689

_iza_sc_Energy_eV_TO2 = 0.279064

_iza_sc_FrameworkDensity = 15.562232

_iza_sc_avgTD10 = 643.167

loop_
_iza_sc_CoordinationSequence
1 4 8 14 25 42 62 84 108 130 153 184 225 279 350 437 
1 4 10 17 26 40 59 83 108 135 167 200 245 308 373 438 
1 4 8 12 25 41 54 77 102 133 161 190 244 307 363 413 
1 4 10 18 28 40 56 77 106 143 180 226 282 337 387 421 
1 4 9 13 26 40 53 71 100 133 170 217 283 342 379 411 
1 4 10 19 28 41 61 82 102 134 195 270 327 360 386 419

loop_
_iza_sc_VertexSymbols
4.4.4.0.4_{2}.8
4_{2}.8.5.0.5_{3}.8
4.4.4.5.4_{2}.5_{2}
4.5_{3}.4.8.5.6
4.5.4.5_{2}.4.6
4.6.4.6.8_{3}.8_{5}

#MMJT_TO_anneal_parms 57 23.743582553 18.952542908 0.403414578 0.471870754 0.041727643 0.350062209 0.365069111 0.168033850 0.377036179 0.308458446 0.043391695 0.191874177 0.261080908 0.156116633 0.191221045 0.258459113 0.000000510 0.134023539 0.130778952 0.109777150 0.448622678 0.551401445 0.051902257 0.375005584 0.433122847 0.119888097 0.339758499 0.450314886 -0.009593518 0.376498396 0.382524875 0.380991039 0.325685626 0.128154855 0.269409338 0.316514872 0.171155355 0.346879751 0.228433449 0.332130623 -0.033548621 0.283335791 0.184429722 0.180819614 0.257078168 0.077699365 0.168561690 0.184591498 0.176044481 0.247498680 0.193384331 0.150162029 0.051035844 0.132000694 0.083440880 0.056957945 0.136893145 0.279064239
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 7 2
# 2 7 4
# 3 35 3
# 3 0 4
# 3 0 5
# 4 7 4
# 4 7 5
# 5 35 5
# 5 37 5