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194_6_100055672 Dupes Run TOTOPOL

Structure Data

Name

194_6_100055672

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

24.437

UC volume (Å³)

5892.828

avg. TD₁₀

937

Lattice Parameters

23.988

11.825

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 41 62 91 130 177 229 288 360 443 524 594
VS T1	4.4.4.6.6.6
CS T2	1 4 10 22 39 60 92 134 179 225 272 327 396 473 550 630
VS T2	4.6.4.8_{2}.8.8
CS T3	1 4 10 22 42 68 97 130 170 217 268 321 377 444 530 622
VS T3	4.8_{2}.4.8_{2}.6.10_{3}
CS T4	1 4 9 19 38 63 87 111 144 190 246 306 366 430 502 586
VS T4	4.6.4.8.4.8
CS T5	1 4 10 19 31 47 70 101 137 181 235 299 370 441 513 587
VS T5	4.6.4.8.6.6
CS T6	1 4 9 17 31 55 89 129 173 224 284 347 408 473 552 645
VS T6	4.4.4.6.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
6.08	1.87	1.40

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100055672_bgbmin.cif
# energy = 0.285446
#FD = 24.44 T-atoms/1000 Angstroms^3

_cell_length_a           23.9876
_cell_length_b           23.9876
_cell_length_c           11.8255
_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 0.39568 0.47323 0.02102
O O_11_1 0.41353 0.41353 0.00000
O O_11_2 0.46275 0.53725 0.04903
O O_12_1 0.34696 0.46267 0.12957
O O_13_1 0.36090 0.49056 -0.08344
Si Si2 0.26980 0.40976 0.12532
O O_22_1 0.25527 0.37043 0.25000
O O_22_2 0.21947 0.43894 0.11622
O O_24_1 0.37482 0.26981 -0.00285
Si Si3 0.54156 0.33500 0.11415
O O_33_1 0.54698 0.33492 0.25000
O O_33_2 0.61238 0.38762 0.06577
O O_33_3 0.52279 0.26139 0.07017
Si Si4 0.36866 0.24555 0.13161
O O_44_1 0.39203 0.29164 0.25000
O O_44_2 0.39941 0.19970 0.13683
O O_45_1 0.29472 0.20333 0.14402
Si Si5 0.24765 0.18169 0.04500
O O_55_1 0.24591 0.24591 0.00000
O O_55_2 0.26385 0.13192 -0.03139
O O_56_1 0.18162 0.14478 0.09574
Si Si6 0.11042 0.11077 0.12183
O O_66_1 0.11027 0.11223 0.25000
O O_66_2 0.07354 0.14707 0.08517
O O_66_3 0.07354 0.03677 0.08913

_iza_sc_Energy_eV_TO2 = 0.285446

_iza_sc_FrameworkDensity = 24.436657

_iza_sc_avgTD10 = 936.167

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 60 92 134 179 225 272 327 396 473 550 630 
1 4 10 22 42 68 97 130 170 217 268 321 377 444 530 622 
1 4 9 17 31 55 89 129 173 224 284 347 408 473 552 645 
1 4 9 19 38 63 87 111 144 190 246 306 366 430 502 586 
1 4 10 19 31 47 70 101 137 181 235 299 370 441 513 587 
1 4 9 16 26 41 62 91 130 177 229 288 360 443 524 594

loop_
_iza_sc_VertexSymbols
4.6.4.8_{2}.8.8
4.8_{2}.4.8_{2}.6.10_{3}
4.4.4.6.6.8_{2}
4.6.4.8.4.8
4.6.4.8.6.6
4.4.4.6.6.6

#MMJT_TO_anneal_parms 61 23.987561203 11.825455409 0.395684781 0.473226358 0.021024177 0.269795945 0.409757135 0.125324530 0.541559983 0.335001306 0.114148764 0.368658953 0.245549667 0.131614027 0.247645246 0.181688288 0.044998417 0.110423408 0.110766793 0.121833813 0.413528119 0.537251932 0.049031704 0.346964331 0.462669553 0.129568657 0.360902403 0.490563055 -0.083439693 0.255269276 0.370430289 0.438937877 0.116220733 0.374818109 0.269807406 -0.002851665 0.546980233 0.334923408 0.387622944 0.065770200 0.261392747 0.070173694 0.392033772 0.291644435 0.199704661 0.136833302 0.294718383 0.203331762 0.144017999 0.245905397 0.131924560 -0.031393595 0.181615121 0.144781578 0.095738782 0.110269077 0.112227453 0.147073030 0.085167573 0.036772257 0.089132982 0.285445717
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 19
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 35 1
# 1 7 3
# 2 26 2
# 2 34 2
# 2 37 2
# 3 26 3
# 3 37 3
# 3 0 4
# 4 7 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5