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194_6_109820090 Dupes Run TOTOPOL

Structure Data

Name

194_6_109820090

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

22.696

UC volume (Å³)

6344.861

avg. TD₁₀

976

Lattice Parameters

21.059

16.520

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 35 60 94 127 158 195 245 311 387 463 534 608
VS T1	4.6_{3}.4.8.6.6
CS T2	1 4 11 23 37 56 87 124 158 200 263 336 400 457 527 616
VS T2	4.8_{3}.6.6_{2}.8_{2}.8_{3}
CS T3	1 4 10 22 42 67 93 127 178 236 284 327 389 476 572 667
VS T3	4.6.4.8_{3}.6.6
CS T4	1 4 10 21 37 56 77 107 151 198 244 299 365 439 518 602
VS T4	4.6_{2}.4.8_{2}.6.6_{3}
CS T5	1 4 10 20 35 58 87 121 162 204 250 309 377 457 549 633
VS T5	4.6_{2}.4.8.6_{2}.8
CS T6	1 4 10 21 40 65 90 120 164 220 277 332 399 480 560 640
VS T6	4.4.6.6_{2}.6_{2}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
7.43	4.26	2.00

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_109820090_bgbmin.cif
# energy = 0.259368
#FD = 22.70 T-atoms/1000 Angstroms^3

_cell_length_a           21.0594
_cell_length_b           21.0594
_cell_length_c           16.5196
_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 0.14899 0.14915 0.10065
O O_11_1 0.14621 0.14621 0.00000
O O_11_2 0.07123 0.14245 0.13063
O O_11_3 0.15170 0.07585 0.13054
O O_12_1 0.22251 0.22823 0.14522
Si Si2 0.31295 0.25597 0.16638
O O_22_1 0.31553 0.21788 0.25000
O O_23_1 0.38144 0.34296 0.17198
O O_24_1 0.23027 0.33950 -0.09013
Si Si3 0.45429 0.40429 0.11884
O O_33_1 0.53435 0.46565 0.16270
O O_35_1 0.41674 0.45083 0.09678
O O_36_1 0.46991 0.36366 0.04183
Si Si4 0.21942 0.30757 0.00000
O O_44_1 0.26433 0.26433 0.00000
O O_44_2 0.13174 0.26348 0.02164
O O_46_1 0.25922 0.37386 0.05613
Si Si5 0.37704 0.48322 0.15851
O O_55_1 0.34917 0.44479 0.25000
O O_55_2 0.43555 0.56445 0.17469
O O_56_1 0.32061 0.49691 0.10599
Si Si6 0.29621 0.45425 0.02130
O O_66_1 0.23440 0.46879 -0.02057

_iza_sc_Energy_eV_TO2 = 0.259368

_iza_sc_FrameworkDensity = 22.695572

_iza_sc_avgTD10 = 974.500

loop_
_iza_sc_CoordinationSequence
1 4 10 22 42 67 93 127 178 236 284 327 389 476 572 667 
1 4 11 23 37 56 87 124 158 200 263 336 400 457 527 616 
1 4 10 21 40 65 90 120 164 220 277 332 399 480 560 640 
1 4 10 21 37 56 77 107 151 198 244 299 365 439 518 602 
1 4 10 20 35 60 94 127 158 195 245 311 387 463 534 608 
1 4 10 20 35 58 87 121 162 204 250 309 377 457 549 633

loop_
_iza_sc_VertexSymbols
4.6.4.8_{3}.6.6
4.8_{3}.6.6_{2}.8_{2}.8_{3}
4.4.6.6_{2}.6_{2}.8_{2}
4.6_{2}.4.8_{2}.6.6_{3}
4.6_{3}.4.8.6.6
4.6_{2}.4.8.6_{2}.8

#MMJT_TO_anneal_parms 59 21.059360474 16.519631737 0.148992596 0.149151752 0.100654532 0.312948874 0.255970940 0.166376303 0.454286070 0.404285658 0.118839560 0.219415357 0.307568966 0.000000092 0.377044138 0.483221956 0.158510821 0.296208065 0.454252970 0.021303713 0.146208642 0.142454892 0.130629174 0.075848845 0.130538616 0.222507229 0.228232096 0.145216689 0.315526946 0.217878662 0.381440095 0.342964607 0.171984067 0.230274245 0.339496212 -0.090131117 0.465650258 0.162703085 0.416741445 0.450832647 0.096782095 0.469905211 0.363662562 0.041831633 0.264333351 0.263481322 0.021644791 0.259223896 0.373859457 0.056126332 0.349174136 0.444789699 0.564453672 0.174694080 0.320610131 0.496909964 0.105990565 0.468791034 -0.020570014 0.259367510
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 7 3
# 2 34 2
# 2 0 4
# 2 7 5
# 3 7 3
# 3 35 3
# 3 0 5
# 4 26 4
# 4 34 4
# 4 0 5
# 5 35 5