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194_6_100483883 Dupes Run TOTOPOL

Structure Data

Name

194_6_100483883

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

21.131

UC volume (Å³)

6814.553

avg. TD₁₀

847

Lattice Parameters

24.142

13.501

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 33 51 76 104 143 185 222 269 332 387 443 517
VS T1	4.6.7_{2}.8_{3}.7_{4}.8_{2}
CS T2	1 4 9 19 37 61 84 107 145 193 231 268 326 402 475 538
VS T2	4.4.4.6.10.12
CS T3	1 4 9 17 31 52 76 100 128 165 211 268 330 385 437 501
VS T3	4.4.4.8.6.8
CS T4	1 4 9 19 34 51 73 104 139 177 226 274 320 382 460 528
VS T4	4.4.4.8.6_{2}.8
CS T5	1 4 8 16 31 49 69 96 132 173 221 267 312 376 449 518
VS T5	4.4.4.6_{2}.4.7_{2}
CS T6	1 4 10 22 38 57 85 121 152 182 229 286 340 397 462 537
VS T6	4.6.4.8_{3}.7_{3}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
6.99	4.39	2.06

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100483883_bgbmin.cif
# energy = 0.209397
#FD = 21.13 T-atoms/1000 Angstroms^3

_cell_length_a           24.1422
_cell_length_b           24.1422
_cell_length_c           13.5006
_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 0.42834 0.45113 0.10801
O O_11_1 0.44421 0.44421 0.00000
O O_11_2 0.49630 0.50370 0.15765
O O_12_1 0.38825 0.37991 0.15371
O O_13_1 0.38190 0.47804 0.08941
Si Si2 0.38226 0.31057 0.13836
O O_22_1 0.36980 0.27769 0.25000
O O_23_1 0.45244 0.32850 0.09581
O O_24_1 0.32652 0.26660 0.05492
Si Si3 0.50534 0.36506 0.00762
O O_33_1 0.57244 0.42756 0.04525
O O_35_1 0.31301 0.51702 0.04446
Si Si4 0.19861 0.27443 0.00000
O O_44_1 0.15224 0.30448 -0.00906
O O_46_1 0.20467 0.26409 0.11720
O O_46_2 0.16443 0.20586 -0.06936
Si Si5 0.32939 0.55033 0.15221
O O_55_1 0.30764 0.50354 0.25000
O O_55_2 0.40491 0.59509 0.15462
O O_55_3 0.29686 0.59372 0.15454
Si Si6 0.16118 0.18871 0.13291
O O_66_1 0.16259 0.17326 0.25000
O O_66_2 0.08409 0.16818 0.10087

_iza_sc_Energy_eV_TO2 = 0.209397

_iza_sc_FrameworkDensity = 21.131231

_iza_sc_avgTD10 = 845.833

loop_
_iza_sc_CoordinationSequence
1 4 8 16 31 49 69 96 132 173 221 267 312 376 449 518 
1 4 11 22 33 51 76 104 143 185 222 269 332 387 443 517 
1 4 9 19 34 51 73 104 139 177 226 274 320 382 460 528 
1 4 10 22 38 57 85 121 152 182 229 286 340 397 462 537 
1 4 9 17 31 52 76 100 128 165 211 268 330 385 437 501 
1 4 9 19 37 61 84 107 145 193 231 268 326 402 475 538

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.7_{2}
4.6.7_{2}.8_{3}.7_{4}.8_{2}
4.4.4.8.6_{2}.8
4.6.4.8_{3}.7_{3}.8_{2}
4.4.4.8.6.8
4.4.4.6.10.12

#MMJT_TO_anneal_parms 60 24.142173689 13.500639041 0.428338016 0.451132374 0.108010964 0.382257357 0.310570709 0.138362841 0.505337412 0.365055129 0.007616876 0.198606115 0.274432608 0.000001958 0.329393410 0.550325316 0.152206565 0.161181726 0.188710586 0.132911229 0.444205207 0.503696880 0.157648382 0.388249768 0.379911050 0.153714600 0.381900517 0.478035592 0.089408216 0.369798972 0.277690904 0.452439252 0.328504897 0.095810729 0.326522786 0.266601077 0.054921714 0.427555608 0.045251344 0.313009287 0.517024258 0.044463700 0.304483271 -0.009055886 0.204666889 0.264089276 0.117199895 0.164428653 0.205864617 -0.069364650 0.307641525 0.503536575 0.595085749 0.154621111 0.593723653 0.154542102 0.162585660 0.173264381 0.168184876 0.100873435 0.209397180
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# 1 0 2
# 1 7 3
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