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194_6_109666485 Dupes Run TOTOPOL

Structure Data

Name

194_6_109666485

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

22.907

UC volume (Å³)

6286.303

avg. TD₁₀

957

Lattice Parameters

21.670

15.457

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 27 45 71 103 139 180 228 286 356 434 511 588
VS T1	4.4.4.6.6.6
CS T2	1 4 10 22 40 63 91 124 165 217 274 336 409 485 571 674
VS T2	4.6.4.7.8.8_{3}
CS T3	1 4 9 19 37 60 89 127 166 204 255 322 398 480 559 637
VS T3	4.4.4.7.6.8
CS T4	1 4 10 20 33 54 82 112 150 195 246 307 379 453 534 625
VS T4	4.6.4.7.6.8_{2}
CS T5	1 4 10 22 39 57 79 111 154 206 263 319 379 454 545 645
VS T5	4.6.4.7.6.8
CS T6	1 4 10 22 41 67 99 136 181 231 286 350 429 518 603 684
VS T6	4.6.4.8.6.7_{2}

Topological Spheres data

D_i	D_f	D_sf
5.24	2.81	1.45

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_109666485_bgbmin.cif
# energy = 0.245178
#FD = 22.91 T-atoms/1000 Angstroms^3

_cell_length_a           21.6704
_cell_length_b           21.6704
_cell_length_c           15.4572
_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 0.14452 0.14460 0.10021
O O_11_1 0.12578 0.12578 0.00000
O O_11_2 0.07524 0.15049 0.13937
O O_11_3 0.15083 0.07542 0.13910
O O_12_1 0.22470 0.22506 0.10045
Si Si2 0.27414 0.30169 0.15667
O O_22_1 0.27787 0.27367 0.25000
O O_23_1 0.35881 0.36317 0.13187
O O_24_1 0.23384 0.34645 0.16069
Si Si3 0.44614 0.42468 0.15044
O O_33_1 0.46559 0.40866 0.25000
O O_33_2 0.48522 0.51478 0.14335
O O_35_1 0.47482 0.40520 0.06306
Si Si4 0.28293 0.43262 0.16310
O O_44_1 0.33102 0.45662 0.25000
O O_44_2 0.23491 0.46981 0.16121
O O_45_1 0.33107 0.45760 0.08089
Si Si5 0.36516 0.50279 0.00000
O O_55_1 0.41422 0.58578 0.02438
O O_56_1 0.49199 0.30651 0.07087
Si Si6 0.53540 0.32843 0.16198
O O_66_1 0.48678 0.30304 0.25000
O O_66_2 0.58654 0.41346 0.16369
O O_66_3 0.58400 0.29200 0.16170

_iza_sc_Energy_eV_TO2 = 0.245178

_iza_sc_FrameworkDensity = 22.906988

_iza_sc_avgTD10 = 956.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 67 99 136 181 231 286 350 429 518 603 684 
1 4 10 22 40 63 91 124 165 217 274 336 409 485 571 674 
1 4 9 19 37 60 89 127 166 204 255 322 398 480 559 637 
1 4 10 22 39 57 79 111 154 206 263 319 379 454 545 645 
1 4 10 20 33 54 82 112 150 195 246 307 379 453 534 625 
1 4 9 16 27 45 71 103 139 180 228 286 356 434 511 588

loop_
_iza_sc_VertexSymbols
4.6.4.8.6.7_{2}
4.6.4.7.8.8_{3}
4.4.4.7.6.8
4.6.4.7.6.8
4.6.4.7.6.8_{2}
4.4.4.6.6.6

#MMJT_TO_anneal_parms 61 21.670408802 15.457158683 0.144519515 0.144599722 0.100205769 0.274144610 0.301693177 0.156667718 0.446141896 0.424678082 0.150444324 0.282932951 0.432617310 0.163095204 0.365161366 0.502794231 0.000000112 0.535403897 0.328428311 0.161979080 0.125784483 0.150489124 0.139373022 0.075416517 0.139098173 0.224698270 0.225056833 0.100449520 0.277867478 0.273669722 0.358813608 0.363173148 0.131873398 0.233843976 0.346454142 0.160692535 0.465594924 0.408662005 0.514784301 0.143350736 0.474819622 0.405203786 0.063059020 0.331018965 0.456622875 0.469812925 0.161212377 0.331066325 0.457595876 0.080886142 0.585782097 0.024375592 0.491987129 0.306511988 0.070869388 0.486781519 0.303043294 0.413461719 0.163688517 0.291998668 0.161699851 0.245178238
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 34 2
# 2 7 4
# 3 26 3
# 3 35 3
# 3 0 4
# 4 34 4
# 4 7 5
# 5 26 5
# 5 34 5
# 5 37 5