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194_6_100404662 Dupes Run TOTOPOL

Structure Data

Name

194_6_100404662

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

19.048

UC volume (Å³)

7560.014

avg. TD₁₀

818

Lattice Parameters

24.794

14.201

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 34 46 70 100 141 170 214 257 311 376 453 516
VS T1	4.4.5.5.5.5
CS T2	1 4 10 19 31 50 77 110 148 181 215 267 328 385 443 509
VS T2	4.8.4.8_{2}.5_{2}.12_{11}
CS T3	1 4 9 18 32 49 67 85 109 151 212 274 324 373 435 503
VS T3	4.6.4.8.4.8
CS T4	1 4 10 18 32 53 79 110 140 178 224 270 323 377 444 529
VS T4	4.6.4.8.5_{2}.8
CS T5	1 4 10 18 31 50 69 91 126 171 210 256 323 390 438 499
VS T5	4.4.6.8.8.0
CS T6	1 4 8 16 33 55 78 106 145 191 240 281 315 373 463 556
VS T6	4.4.4.8.4.12

Topological Spheres data

D_i	D_f	D_sf
9.07	6.42	1.70

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100404662_bgbmin.cif
# energy = 0.234859
#FD = 19.05 T-atoms/1000 Angstroms^3

_cell_length_a           24.7936
_cell_length_b           24.7936
_cell_length_c           14.2008
_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 0.46627 0.41103 0.07721
O O_11_1 0.44135 0.44135 0.00000
O O_11_2 0.53621 0.46379 0.10839
O O_12_1 0.41729 0.40443 0.15839
O O_13_1 0.34497 0.46679 -0.04845
Si Si2 0.34131 0.36565 0.14754
O O_22_1 0.31387 0.33729 0.25000
O O_23_1 0.30402 0.40470 0.10701
O O_24_1 0.33350 0.31098 0.07993
Si Si3 0.27829 0.42724 0.01089
O O_33_1 0.22781 0.45562 0.03006
O O_34_1 0.23674 0.36762 -0.05471
Si Si4 0.30585 0.24031 0.04669
O O_45_1 0.25314 0.19924 0.12348
O O_45_2 0.21981 0.28113 0.06246
Si Si5 0.20478 0.22573 0.13778
O O_55_1 0.19997 0.24169 0.25000
O O_56_1 0.14035 0.17382 0.10198
Si Si6 0.10684 0.10580 0.13724
O O_66_1 0.10880 0.10731 0.25000
O O_66_2 0.03613 0.07226 0.10065
O O_66_3 0.14183 0.07091 0.09679

_iza_sc_Energy_eV_TO2 = 0.234859

_iza_sc_FrameworkDensity = 19.047639

_iza_sc_avgTD10 = 816.500

loop_
_iza_sc_CoordinationSequence
1 4 8 16 33 55 78 106 145 191 240 281 315 373 463 556 
1 4 10 18 32 53 79 110 140 178 224 270 323 377 444 529 
1 4 10 19 31 50 77 110 148 181 215 267 328 385 443 509 
1 4 10 19 34 46 70 100 141 170 214 257 311 376 453 516 
1 4 10 18 31 50 69 91 126 171 210 256 323 390 438 499 
1 4 9 18 32 49 67 85 109 151 212 274 324 373 435 503

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.12
4.6.4.8.5_{2}.8
4.8.4.8_{2}.5_{2}.12_{11}
4.4.5.5.5.5
4.4.6.8.8.0
4.6.4.8.4.8

#MMJT_TO_anneal_parms 59 24.793561563 14.200801792 0.466269556 0.411033194 0.077210069 0.341309396 0.365646221 0.147540703 0.278288362 0.427237298 0.010894323 0.305847575 0.240311888 0.046689043 0.204776679 0.225725394 0.137776103 0.106838925 0.105797395 0.137238262 0.441349234 0.463793218 0.108393184 0.417293672 0.404431513 0.158387219 0.344967649 0.466789425 -0.048453285 0.313866346 0.337289002 0.304023545 0.404697904 0.107006944 0.333495702 0.310979116 0.079927819 0.455621548 0.030060370 0.236735665 0.367615954 -0.054708698 0.253137744 0.199235716 0.123476137 0.219812948 0.281130358 0.062464445 0.199968702 0.241686591 0.140349758 0.173818245 0.101980509 0.108803397 0.107313598 0.072264825 0.100648985 0.070913045 0.096792030 0.234859286
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 35 2
# 2 7 3
# 3 0 4
# 3 7 4
# 4 26 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5