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194_5_5538346 Dupes Run TOTOPOL

Structure Data

Name

194_5_5538346

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

24.523

UC volume (Å³)

3914.749

avg. TD₁₀

979

Lattice Parameters

15.147

19.703

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 20 36 62 104 142 176 224 283 352 424 499 579 671
VS T1	3.4.8.10.8.10
CS T2	1 4 9 21 41 62 84 116 161 209 262 335 399 458 552 650
VS T2	3.6.4.7_{2}.8.12_{7}
CS T3	1 4 11 23 37 57 88 123 163 207 257 316 391 471 549 636
VS T3	4.7_{2}.6.6.6.8_{3}
CS T4	1 4 9 17 31 52 78 113 157 206 254 304 360 430 515 611
VS T4	4.4.4.6.6.6
CS T5	1 4 9 19 40 66 92 132 180 218 276 352 412 494 580 652
VS T5	3.4.7.7.7.7

Topological Spheres data

D_i	D_f	D_sf
6.09	1.06	1.06

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_5538346_bgbmin.cif
# energy = 0.180215
#FD = 24.52 T-atoms/1000 Angstroms^3

_cell_length_a           15.1469
_cell_length_b           15.1469
_cell_length_c           19.7027
_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 0.25051 0.30611 0.06504
O O_11_1 0.32523 0.32523 0.00000
O O_11_2 0.13319 0.26638 0.04056
O O_12_1 0.28674 0.40732 0.11222
O O_13_1 0.25652 0.22277 0.11295
Si Si2 0.36027 0.44813 0.17701
O O_22_1 0.30333 0.40688 0.25000
O O_22_2 0.42735 0.57265 0.17895
O O_24_1 0.43496 0.40492 0.15836
Si Si3 0.18929 0.18370 0.18084
O O_33_1 0.25737 0.21611 0.25000
O O_33_2 0.11586 0.23172 0.18214
O O_33_3 0.12226 0.06113 0.17752
Si Si4 0.51782 0.48218 0.10391
O O_45_1 0.46096 0.53904 0.05418
O O_45_2 0.57396 0.42604 0.06598
Si Si5 0.40175 0.59825 0.01007
O O_55_1 0.27456 0.54911 0.02001

_iza_sc_Energy_eV_TO2 = 0.180215

_iza_sc_FrameworkDensity = 24.522788

_iza_sc_avgTD10 = 978.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 37 57 88 123 163 207 257 316 391 471 549 636 
1 4 9 21 41 62 84 116 161 209 262 335 399 458 552 650 
1 4 9 17 31 52 78 113 157 206 254 304 360 430 515 611 
1 4 9 19 40 66 92 132 180 218 276 352 412 494 580 652 
1 4 9 20 36 62 104 142 176 224 283 352 424 499 579 671

loop_
_iza_sc_VertexSymbols
4.7_{2}.6.6.6.8_{3}
3.6.4.7_{2}.8.12_{7}
4.4.4.6.6.6
3.4.7.7.7.7
3.4.8.10.8.10

#MMJT_TO_anneal_parms 43 15.146868390 19.702668391 0.250506053 0.306109309 0.065044429 0.360266893 0.448125909 0.177007954 0.189289072 0.183704080 0.180842589 0.482175368 0.103906959 0.598253307 0.010065978 0.325232440 0.266375374 0.040558657 0.286742573 0.407321474 0.112218982 0.256522134 0.222768155 0.112953124 0.303334503 0.406877056 0.572654263 0.178946189 0.434962948 0.404915437 0.158363958 0.257370942 0.216112601 0.231719501 0.182137769 0.061131163 0.177521955 0.539035174 0.054179815 0.426041063 0.065982888 0.549113908 0.020006523 0.180215474
# Graph Descriptor
# 194
# 5
# 0 0 0 14 14 
# 13
# 0 7 0
# 0 35 0
# 0 0 1
# 0 0 2
# 1 26 1
# 1 34 1
# 1 0 3
# 2 26 2
# 2 35 2
# 2 37 2
# 3 0 4
# 3 7 4
# 4 3 4