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194_6_100463762 Dupes Run TOTOPOL

Structure Data

Name

194_6_100463762

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

19.660

UC volume (Å³)

7324.693

avg. TD₁₀

844

Lattice Parameters

24.232

14.405

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 49 71 103 144 190 235 279 329 398 493 591
VS T1	4.5.4.8.8.10
CS T2	1 4 9 17 30 49 74 104 137 179 218 253 309 377 457 558
VS T2	4.5.4.8.4.8
CS T3	1 4 9 17 31 54 85 118 149 186 244 326 418 499 559 604
VS T3	4.4.4.10.6.6
CS T4	1 4 10 19 31 50 75 106 146 191 239 299 373 447 515 591
VS T4	4.5.4.10.6.8
CS T5	1 4 9 16 27 46 72 98 128 172 222 276 343 414 481 551
VS T5	4.4.4.5.6.10
CS T6	1 4 9 17 30 49 71 100 138 175 217 269 327 396 475 552
VS T6	4.4.4.5.8.10

Topological Spheres data

D_i	D_f	D_sf
8.76	7.37	1.41

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100463762_bgbmin.cif
# energy = 0.245653
#FD = 19.66 T-atoms/1000 Angstroms^3

_cell_length_a           24.2315
_cell_length_b           24.2315
_cell_length_c           14.4045
_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 0.47718 0.40440 0.03219
O O_11_1 0.43797 0.43797 0.00000
O O_11_2 0.54329 0.45671 0.08499
O O_12_1 0.43028 0.33437 0.08900
O O_13_1 0.49473 0.39053 -0.06854
Si Si2 0.35956 0.30947 0.13991
O O_22_1 0.36060 0.28979 0.25000
O O_23_1 0.35996 0.37685 0.14057
O O_24_1 0.25030 0.29687 -0.08167
Si Si3 0.36563 0.44636 0.15550
O O_33_1 0.40393 0.47987 0.25000
O O_35_1 0.29771 0.43314 0.16218
Si Si4 0.20087 0.27295 0.01040
O O_44_1 0.14155 0.28310 -0.01530
O O_45_1 0.24546 0.32459 0.07955
O O_46_1 0.17030 0.20041 0.07339
Si Si5 0.23942 0.36564 0.15292
O O_55_1 0.21798 0.32827 0.25000
O O_55_2 0.19021 0.38042 0.10948
Si Si6 0.12944 0.13110 0.13951
O O_66_1 0.14751 0.14784 0.25000
O O_66_2 0.05331 0.10661 0.12871
O O_66_3 0.14245 0.07122 0.11061

_iza_sc_Energy_eV_TO2 = 0.245653

_iza_sc_FrameworkDensity = 19.659530

_iza_sc_avgTD10 = 843.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 49 74 104 137 179 218 253 309 377 457 558 
1 4 10 20 33 49 71 103 144 190 235 279 329 398 493 591 
1 4 9 17 30 49 71 100 138 175 217 269 327 396 475 552 
1 4 10 19 31 50 75 106 146 191 239 299 373 447 515 591 
1 4 9 16 27 46 72 98 128 172 222 276 343 414 481 551 
1 4 9 17 31 54 85 118 149 186 244 326 418 499 559 604

loop_
_iza_sc_VertexSymbols
4.5.4.8.4.8
4.5.4.8.8.10
4.4.4.5.8.10
4.5.4.10.6.8
4.4.4.5.6.10
4.4.4.10.6.6

#MMJT_TO_anneal_parms 60 24.231494122 14.404504789 0.477184863 0.404396331 0.032192608 0.359556368 0.309474183 0.139910933 0.365632631 0.446358247 0.155495922 0.200867897 0.272949615 0.010396827 0.239418357 0.365637578 0.152920894 0.129439193 0.131104854 0.139506031 0.437974806 0.456705478 0.084993393 0.430284245 0.334371945 0.088999675 0.494733651 0.390533297 -0.068535491 0.360595008 0.289790982 0.359963901 0.376846967 0.140570888 0.250296286 0.296866514 -0.081667302 0.403928544 0.479868511 0.297712379 0.433142451 0.162180041 0.283103411 -0.015295956 0.245464155 0.324594242 0.079549415 0.170299330 0.200410269 0.073388456 0.217975131 0.328267339 0.380423266 0.109484524 0.147509233 0.147838749 0.106612076 0.128712664 0.071223278 0.110612014 0.245652615
# 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 2
# 1 7 3
# 2 26 2
# 2 0 4
# 3 35 3
# 3 0 4
# 3 0 5
# 4 26 4
# 4 35 4
# 5 26 5
# 5 35 5
# 5 37 5