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194_6_100534832 Dupes Run TOTOPOL

Structure Data

Name

194_6_100534832

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

20.700

UC volume (Å³)

6956.383

avg. TD₁₀

918

Lattice Parameters

19.164

21.872

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 35 56 82 117 158 198 242 300 363 430 503 579
VS T1	4.5.4.6.5.6
CS T2	1 4 9 18 32 50 77 114 156 200 248 306 369 434 507 584
VS T2	4.4.4.6.6_{2}.12
CS T3	1 4 11 23 40 62 90 120 161 211 257 311 369 435 506 591
VS T3	4.6.5.8.5.12
CS T4	1 4 10 19 30 51 87 123 153 191 242 300 366 435 506 580
VS T4	4.5_{2}.4.8_{2}.6_{2}.8
CS T5	1 4 11 20 34 57 84 116 150 191 243 306 370 436 511 586
VS T5	4.6.5_{2}.8_{2}.6.6
CS T6	1 4 8 15 28 46 72 108 147 191 248 307 353 403 476 562
VS T6	4.4.4.8.4.12

Topological Spheres data

D_i	D_f	D_sf
8.10	6.02	1.64

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100534832_bgbmin.cif
# energy = 0.291060
#FD = 20.70 T-atoms/1000 Angstroms^3

_cell_length_a           19.1640
_cell_length_b           19.1640
_cell_length_c           21.8716
_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 0.47587 0.38922 0.04017
O O_11_1 0.43337 0.43337 0.00000
O O_11_2 0.56942 0.43058 0.01700
O O_12_1 0.47956 0.39037 0.11699
O O_13_1 0.29363 0.42372 -0.02733
Si Si2 0.44027 0.36119 0.18519
O O_22_1 0.49169 0.37904 0.25000
O O_24_1 0.39593 0.41056 0.18761
O O_25_1 0.38312 0.26523 0.18360
Si Si3 0.26087 0.35312 0.02281
O O_33_1 0.28021 0.28021 0.00000
O O_33_2 0.16320 0.32640 0.03323
O O_34_1 0.32411 0.40572 0.07907
Si Si4 0.37106 0.45835 0.14011
O O_44_1 0.44466 0.55534 0.13099
O O_46_1 0.29335 0.44166 0.17409
Si Si5 0.28879 0.21590 0.18088
O O_55_1 0.25347 0.19652 0.25000
O O_55_2 0.26088 0.13044 0.14518
O O_56_1 0.26659 0.27796 0.14716
Si Si6 0.23931 0.33845 0.17989
O O_66_1 0.22674 0.31644 0.25000
O O_66_2 0.15374 0.30749 0.15115

_iza_sc_Energy_eV_TO2 = 0.291060

_iza_sc_FrameworkDensity = 20.700369

_iza_sc_avgTD10 = 916.833

loop_
_iza_sc_CoordinationSequence
1 4 10 19 35 56 82 117 158 198 242 300 363 430 503 579 
1 4 10 19 30 51 87 123 153 191 242 300 366 435 506 580 
1 4 11 23 40 62 90 120 161 211 257 311 369 435 506 591 
1 4 11 20 34 57 84 116 150 191 243 306 370 436 511 586 
1 4 8 15 28 46 72 108 147 191 248 307 353 403 476 562 
1 4 9 18 32 50 77 114 156 200 248 306 369 434 507 584

loop_
_iza_sc_VertexSymbols
4.5.4.6.5.6
4.5_{2}.4.8_{2}.6_{2}.8
4.6.5.8.5.12
4.6.5_{2}.8_{2}.6.6
4.4.4.8.4.12
4.4.4.6.6_{2}.12

#MMJT_TO_anneal_parms 59 19.164024548 21.871588870 0.475873756 0.389215145 0.040172695 0.440267387 0.361185662 0.185187280 0.260867996 0.353119129 0.022814390 0.371061516 0.458352758 0.140108532 0.288790862 0.215903556 0.180884395 0.239313788 0.338445049 0.179890921 0.433371746 0.430581203 0.017000578 0.479564614 0.390368093 0.116989586 0.293632724 0.423717905 -0.027333543 0.491692888 0.379037969 0.395931044 0.410564594 0.187609320 0.383120176 0.265227928 0.183604113 0.280214640 0.326398868 0.033226509 0.324111273 0.405723332 0.079070320 0.555344210 0.130991296 0.293352806 0.441656578 0.174094128 0.253472543 0.196518584 0.130440638 0.145177831 0.266587925 0.277963533 0.147161694 0.226744764 0.316435820 0.307488157 0.151147337 0.291059541
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 7 2
# 2 35 2
# 2 0 3
# 3 34 3
# 3 0 5
# 4 26 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 35 5