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194_6_100692666 Dupes Run TOTOPOL

Structure Data

Name

194_6_100692666

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

19.521

UC volume (Å³)

7376.736

avg. TD₁₀

873

Lattice Parameters

25.166

13.450

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 40 60 83 117 157 196 239 287 340 408 478 541
VS T1	4.4.6_{2}.8.8_{2}.12_{2}
CS T2	1 4 9 19 35 53 71 96 133 172 214 272 339 404 472 543
VS T2	4.6.4.8.4.8
CS T3	1 4 9 18 34 54 72 95 133 178 223 276 337 395 456 529
VS T3	4.6.4.6.4.8
CS T4	1 4 10 20 37 57 81 114 148 186 239 303 360 414 477 543
VS T4	4.5_{2}.4.6.8.8
CS T5	1 4 10 20 33 50 73 101 133 176 229 287 349 416 486 555
VS T5	4.4.6.6.8.8
CS T6	1 4 11 23 39 60 92 123 155 200 243 290 355 416 474 557
VS T6	4.8_{2}.5.6.5.8

Topological Spheres data

D_i	D_f	D_sf
12.01	11.36	2.82

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100692666_bgbmin.cif
# energy = 0.239272
#FD = 19.52 T-atoms/1000 Angstroms^3

_cell_length_a           25.1656
_cell_length_b           25.1656
_cell_length_c           13.4499
_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 0.40823 0.46690 0.05369
O O_11_1 0.45127 0.45127 0.00000
O O_11_2 0.46181 0.53819 0.09611
O O_12_1 0.36937 0.40208 0.12581
O O_13_1 0.36977 0.46094 -0.04668
Si Si2 0.31980 0.32232 0.13344
O O_22_1 0.31204 0.30596 0.25000
O O_24_1 0.24844 0.30133 0.09290
O O_24_2 0.27659 0.34326 -0.08389
Si Si3 0.50118 0.38376 0.14528
O O_33_1 0.46351 0.35680 0.25000
O O_33_2 0.54301 0.45699 0.15258
O O_35_1 0.54208 0.35457 0.12061
Si Si4 0.23552 0.34249 0.01332
O O_44_1 0.16060 0.32120 -0.00630
O O_46_1 0.26715 0.40866 0.06585
Si Si5 0.55736 0.33600 0.01372
O O_55_1 0.63052 0.36948 -0.00096
O O_55_2 0.52882 0.26441 0.02264
O O_56_1 0.52666 0.34823 -0.08453
Si Si6 0.29436 0.46667 0.14044
O O_66_1 0.31503 0.45415 0.25000
O O_66_2 0.24090 0.48181 0.15677

_iza_sc_Energy_eV_TO2 = 0.239272

_iza_sc_FrameworkDensity = 19.520948

_iza_sc_avgTD10 = 872.333

loop_
_iza_sc_CoordinationSequence
1 4 10 20 37 57 81 114 148 186 239 303 360 414 477 543 
1 4 11 23 39 60 92 123 155 200 243 290 355 416 474 557 
1 4 9 19 35 53 71 96 133 172 214 272 339 404 472 543 
1 4 10 21 40 60 83 117 157 196 239 287 340 408 478 541 
1 4 10 20 33 50 73 101 133 176 229 287 349 416 486 555 
1 4 9 18 34 54 72 95 133 178 223 276 337 395 456 529

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.6.8.8
4.8_{2}.5.6.5.8
4.6.4.8.4.8
4.4.6_{2}.8.8_{2}.12_{2}
4.4.6.6.8.8
4.6.4.6.4.8

#MMJT_TO_anneal_parms 60 25.165568673 13.449850856 0.408232433 0.466901324 0.053694660 0.319795293 0.322318351 0.133438643 0.501180676 0.383764585 0.145278316 0.235522770 0.342492497 0.013319233 0.557355769 0.335996864 0.013723083 0.294356470 0.466666798 0.140436763 0.451267281 0.538189604 0.096108442 0.369373855 0.402084008 0.125806572 0.369771200 0.460939880 -0.046682415 0.312036848 0.305964324 0.248436373 0.301325060 0.092904436 0.276587058 0.343260894 -0.083892573 0.463508965 0.356795780 0.456985242 0.152576231 0.542081625 0.354573497 0.120614446 0.321199907 -0.006304964 0.267150061 0.408656191 0.065849178 0.369480781 -0.000957731 0.264410333 0.022638958 0.526661694 0.348230315 -0.084528538 0.315030379 0.454152485 0.481805948 0.156768000 0.239271796
# 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 7 3
# 2 26 2
# 2 34 2
# 2 0 4
# 3 35 3
# 3 0 5
# 4 34 4
# 4 37 4
# 4 7 5
# 5 26 5
# 5 35 5