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194_6_103138338 Dupes Run TOTOPOL

Structure Data

Name

194_6_103138338

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

20.038

UC volume (Å³)

7186.430

avg. TD₁₀

820

Lattice Parameters

18.975

23.047

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 18 29 50 76 102 136 175 213 260 314 364 424 498
VS T1	4.4.5.8.12_{2}.12_{4}
CS T2	1 4 9 17 28 42 64 98 136 169 206 250 292 345 412 477
VS T2	4.5.4.6.4.12_{3}
CS T3	1 4 10 21 35 51 76 111 144 175 218 267 312 367 434 495
VS T3	4.5.4.8.6.8
CS T4	1 4 10 19 31 48 72 106 147 186 221 259 305 358 422 501
VS T4	4.4.5.6.8_{2}.8_{2}
CS T5	1 4 10 20 35 56 79 105 138 177 221 268 322 380 435 493
VS T5	4.5.4.8.6_{2}.8
CS T6	1 4 8 16 32 51 71 96 126 165 218 273 314 359 421 479
VS T6	4.4.4.6_{2}.4.8

Topological Spheres data

D_i	D_f	D_sf
7.50	3.86	2.50

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103138338_bgbmin.cif
# energy = 0.299457
#FD = 20.04 T-atoms/1000 Angstroms^3

_cell_length_a           18.9751
_cell_length_b           18.9751
_cell_length_c           23.0470
_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 0.37835 0.47284 0.00000
O O_11_1 0.42969 0.42969 0.00000
O O_11_2 0.43225 0.56775 0.02096
O O_12_1 0.28938 0.41770 0.03016
O O_13_1 0.46608 0.37169 0.07092
Si Si2 0.28948 0.42091 0.09952
O O_22_1 0.23032 0.46063 0.11919
O O_23_1 0.38773 0.46100 0.11670
O O_24_1 0.25848 0.33413 0.12773
Si Si3 0.44103 0.40905 0.12785
O O_33_1 0.52624 0.47376 0.15916
O O_35_1 0.38855 0.33185 0.17124
Si Si4 0.22649 0.30452 0.19291
O O_44_1 0.28642 0.34374 0.25000
O O_44_2 0.17167 0.34334 0.19632
O O_46_1 0.16928 0.20615 0.19617
Si Si5 0.32574 0.23367 0.18017
O O_55_1 0.29724 0.21611 0.25000
O O_55_2 0.37815 0.18907 0.16909
O O_56_1 0.24901 0.19455 0.12694
Si Si6 0.15106 0.15287 0.14278
O O_66_1 0.08386 0.16772 0.10484
O O_66_2 0.11468 0.05734 0.15969

_iza_sc_Energy_eV_TO2 = 0.299457

_iza_sc_FrameworkDensity = 20.037833

_iza_sc_avgTD10 = 818.833

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 51 71 96 126 165 218 273 314 359 421 479 
1 4 10 18 29 50 76 102 136 175 213 260 314 364 424 498 
1 4 10 20 35 56 79 105 138 177 221 268 322 380 435 493 
1 4 9 17 28 42 64 98 136 169 206 250 292 345 412 477 
1 4 10 21 35 51 76 111 144 175 218 267 312 367 434 495 
1 4 10 19 31 48 72 106 147 186 221 259 305 358 422 501

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.8
4.4.5.8.12_{2}.12_{4}
4.5.4.8.6_{2}.8
4.5.4.6.4.12_{3}
4.5.4.8.6.8
4.4.5.6.8_{2}.8_{2}

#MMJT_TO_anneal_parms 60 18.975063614 23.047011644 0.378351906 0.472836335 0.000000027 0.289475437 0.420907579 0.099523394 0.441029472 0.409047626 0.127849429 0.226491950 0.304520849 0.192914092 0.325743350 0.233671673 0.180172691 0.151056231 0.152865252 0.142779602 0.429691734 0.567754859 0.020964513 0.289380922 0.417697613 0.030161056 0.466075177 0.371689353 0.070915653 0.460634634 0.119193608 0.387732910 0.461000440 0.116701334 0.258479933 0.334131801 0.127729647 0.473763698 0.159156973 0.388551208 0.331852636 0.171242133 0.286419692 0.343744538 0.343340962 0.196318319 0.169280670 0.206147012 0.196173318 0.297241444 0.216111188 0.189073876 0.169093921 0.249009971 0.194554277 0.126941892 0.167721465 0.104838377 0.057340191 0.159685998 0.299456595
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 0 4
# 3 26 3
# 3 35 3
# 3 0 5
# 4 26 4
# 4 37 4
# 4 0 5
# 5 35 5
# 5 37 5