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194_6_109666628 Dupes Run TOTOPOL

Structure Data

Name

194_6_109666628

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

22.277

UC volume (Å³)

6463.972

avg. TD₁₀

913

Lattice Parameters

21.422

16.265

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 20 39 59 81 114 157 204 255 312 373 441 521 611
VS T1	4.4.4.8_{2}.8.8
CS T2	1 4 10 21 37 60 90 119 149 194 253 312 372 441 522 618
VS T2	4.6.4.8_{2}.8.8_{3}
CS T3	1 4 10 20 34 53 77 107 145 189 237 290 349 413 484 567
VS T3	4.6.4.8_{2}.6.8
CS T4	1 4 9 17 30 50 77 110 147 183 222 275 340 412 491 569
VS T4	4.6.4.6.4.8_{2}
CS T5	1 4 10 22 41 64 90 124 168 215 262 320 399 490 576 650
VS T5	4.6.4.8_{2}.6.8_{2}
CS T6	1 4 9 18 32 51 78 111 146 185 229 282 348 417 484 564
VS T6	4.4.4.6.8.8_{2}

Topological Spheres data

D_i	D_f	D_sf
5.68	2.19	2.19

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_109666628_bgbmin.cif
# energy = 0.290902
#FD = 22.28 T-atoms/1000 Angstroms^3

_cell_length_a           21.4222
_cell_length_b           21.4222
_cell_length_c           16.2645
_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 0.14199 0.13989 0.09782
O O_11_1 0.13113 0.13113 0.00000
O O_11_2 0.08327 0.16655 0.12964
O O_11_3 0.11841 0.05920 0.13331
O O_12_1 0.23539 0.19420 0.11317
Si Si2 0.28940 0.27645 0.15092
O O_22_1 0.28204 0.26539 0.25000
O O_23_1 0.38252 0.33240 0.13017
O O_24_1 0.24517 0.31191 0.11008
Si Si3 0.47577 0.38206 0.15460
O O_33_1 0.48700 0.35952 0.25000
O O_33_2 0.52668 0.47332 0.14886
O O_35_1 0.50975 0.35781 0.08010
Si Si4 0.25336 0.37538 0.16083
O O_44_1 0.22904 0.34521 0.25000
O O_44_2 0.20499 0.40998 0.12728
O O_46_1 0.33687 0.42587 0.16690
Si Si5 0.33551 0.54009 0.00000
O O_55_1 0.37400 0.62600 -0.00982
O O_55_2 0.25115 0.50229 -0.00668
O O_56_1 0.35190 0.52399 0.08620
Si Si6 0.37218 0.50675 0.16945
O O_66_1 0.34344 0.53053 0.25000
O O_66_2 0.45774 0.54226 0.17075

_iza_sc_Energy_eV_TO2 = 0.290902

_iza_sc_FrameworkDensity = 22.277453

_iza_sc_avgTD10 = 912.167

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 64 90 124 168 215 262 320 399 490 576 650 
1 4 10 21 37 60 90 119 149 194 253 312 372 441 522 618 
1 4 9 20 39 59 81 114 157 204 255 312 373 441 521 611 
1 4 9 17 30 50 77 110 147 183 222 275 340 412 491 569 
1 4 10 20 34 53 77 107 145 189 237 290 349 413 484 567 
1 4 9 18 32 51 78 111 146 185 229 282 348 417 484 564

loop_
_iza_sc_VertexSymbols
4.6.4.8_{2}.6.8_{2}
4.6.4.8_{2}.8.8_{3}
4.4.4.8_{2}.8.8
4.6.4.6.4.8_{2}
4.6.4.8_{2}.6.8
4.4.4.6.8.8_{2}

#MMJT_TO_anneal_parms 61 21.422150019 16.264480835 0.141991218 0.139892243 0.097824804 0.289396059 0.276450766 0.150920549 0.475771778 0.382059422 0.154595580 0.253364421 0.375383439 0.160831591 0.335510480 0.540088427 0.000000014 0.372182402 0.506749183 0.169451374 0.131128334 0.166546985 0.129638546 0.059202956 0.133311842 0.235391611 0.194202718 0.113165933 0.282039013 0.265388627 0.382522137 0.332400892 0.130168823 0.245166089 0.311914689 0.110084432 0.486998011 0.359516634 0.473322126 0.148857398 0.509753933 0.357809985 0.080097028 0.229039927 0.345207904 0.409975719 0.127279966 0.336868814 0.425872747 0.166903088 0.626000190 -0.009824287 0.502290182 -0.006678605 0.351903342 0.523986317 0.086201252 0.343437268 0.530525463 0.542256521 0.170754079 0.290902171
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 34 2
# 2 7 4
# 3 26 3
# 3 35 3
# 3 0 5
# 4 34 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 34 5