Viewer

194_6_100521636 Dupes Run TOTOPOL

Structure Data

Name

194_6_100521636

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

19.521

UC volume (Å³)

7376.842

avg. TD₁₀

824

Lattice Parameters

24.902

13.736

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 57 82 111 143 179 221 272 332 401 475 553
VS T1	4.6_{4}.4.12.6.8_{2}
CS T2	1 4 9 18 32 48 68 98 135 176 221 265 311 365 427 501
VS T2	4.6.4.6_{2}.4.8_{2}
CS T3	1 4 10 18 30 49 74 102 133 172 219 269 322 379 434 494
VS T3	4.6.4.6_{2}.6.8_{2}
CS T4	1 4 10 21 36 54 78 110 147 182 215 258 315 383 460 531
VS T4	4.8_{3}.4.8_{4}.6_{3}.16_{2}
CS T5	1 4 9 17 30 49 73 101 132 168 214 266 319 378 445 518
VS T5	4.4.4.6.6.8_{2}
CS T6	1 4 10 20 33 49 69 94 126 168 222 282 335 374 409 459
VS T6	4.6.4.6.6.6

Topological Spheres data

D_i	D_f	D_sf
9.60	7.49	2.94

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100521636_bgbmin.cif
# energy = 0.213577
#FD = 19.52 T-atoms/1000 Angstroms^3

_cell_length_a           24.9025
_cell_length_b           24.9025
_cell_length_c           13.7358
_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 0.42825 0.45773 0.10008
O O_11_1 0.44864 0.44864 0.00000
O O_11_2 0.49249 0.50751 0.15661
O O_12_1 0.38325 0.38424 0.14219
O O_13_1 0.39410 0.49100 0.05209
Si Si2 0.37527 0.31201 0.14058
O O_22_1 0.35987 0.28555 0.25000
O O_23_1 0.44465 0.32138 0.11318
O O_24_1 0.31803 0.25793 0.07246
Si Si3 0.46469 0.32846 0.00000
O O_35_1 0.28938 0.40441 0.06333
O O_36_1 0.30972 0.51349 0.04115
Si Si4 0.20009 0.26845 0.00000
O O_44_1 0.20338 0.20338 0.00000
O O_44_2 0.12968 0.25937 -0.02936
O O_45_1 0.21351 0.29240 0.11155
Si Si5 0.24321 0.36270 0.14636
O O_55_1 0.27820 0.37319 0.25000
O O_55_2 0.19083 0.38166 0.15447
Si Si6 0.32940 0.55081 0.14673
O O_66_1 0.31184 0.51030 0.25000
O O_66_2 0.40315 0.59685 0.14581
O O_66_3 0.29597 0.59193 0.14995

_iza_sc_Energy_eV_TO2 = 0.213577

_iza_sc_FrameworkDensity = 19.520686

_iza_sc_avgTD10 = 823.333

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 68 98 135 176 221 265 311 365 427 501 
1 4 10 21 36 54 78 110 147 182 215 258 315 383 460 531 
1 4 10 18 30 49 74 102 133 172 219 269 322 379 434 494 
1 4 10 21 37 57 82 111 143 179 221 272 332 401 475 553 
1 4 9 17 30 49 73 101 132 168 214 266 319 378 445 518 
1 4 10 20 33 49 69 94 126 168 222 282 335 374 409 459

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.4.8_{2}
4.8_{3}.4.8_{4}.6_{3}.16_{2}
4.6.4.6_{2}.6.8_{2}
4.6_{4}.4.12.6.8_{2}
4.4.4.6.6.8_{2}
4.6.4.6.6.6

#MMJT_TO_anneal_parms 59 24.902454536 13.735752738 0.428251940 0.457734988 0.100076905 0.375268899 0.312012295 0.140579664 0.464687708 0.328462724 0.000000135 0.200087648 0.268452923 0.000000892 0.243209627 0.362698259 0.146361686 0.329395544 0.550806859 0.146733471 0.448641416 0.507509043 0.156613264 0.383249277 0.384244802 0.142188178 0.394100864 0.491001330 0.052091637 0.359869912 0.285548567 0.444647805 0.321381829 0.113180731 0.318034937 0.257929489 0.072457481 0.289384846 0.404410948 0.063330374 0.309724156 0.513494603 0.041150644 0.203378694 0.259369959 -0.029363194 0.213505800 0.292404120 0.111546745 0.278197862 0.373190147 0.381663755 0.154469836 0.311836449 0.510299400 0.596853602 0.145805921 0.591930854 0.149947647 0.213576809
# 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 7 4
# 2 7 5
# 3 7 3
# 3 35 3
# 3 0 4
# 4 26 4
# 4 35 4
# 5 26 5
# 5 34 5
# 5 35 5