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194_6_100403542 Dupes Run TOTOPOL

Structure Data

Name

194_6_100403542

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

19.033

UC volume (Å³)

7565.688

avg. TD₁₀

798

Lattice Parameters

23.263

16.143

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 43 56 69 88 121 170 228 287 346 410 477
VS T1	4.4.4.6.6.6
CS T2	1 4 8 15 31 54 78 108 148 194 241 280 316 374 463 561
VS T2	4.4.4.8.4.12
CS T3	1 4 10 20 34 53 80 115 150 182 223 279 343 406 460 521
VS T3	4.8_{3}.4.8_{4}.6_{3}.12
CS T4	1 4 11 22 34 47 64 87 118 160 209 264 327 390 448 504
VS T4	4.6_{2}.6.6.6.8_{4}
CS T5	1 4 10 21 36 51 68 95 133 177 225 276 331 393 457 520
VS T5	4.6.4.6.6.8
CS T6	1 4 9 18 32 51 77 107 140 180 225 275 328 384 452 525
VS T6	4.4.4.8.6_{3}.8

Topological Spheres data

D_i	D_f	D_sf
9.57	7.25	2.21

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100403542_bgbmin.cif
# energy = 0.274900
#FD = 19.03 T-atoms/1000 Angstroms^3

_cell_length_a           23.2632
_cell_length_b           23.2632
_cell_length_c           16.1428
_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 0.46423 0.41027 0.07079
O O_11_1 0.44115 0.44115 0.00000
O O_11_2 0.54394 0.45606 0.08317
O O_12_1 0.42603 0.42572 0.14453
O O_13_1 0.44380 0.33180 0.05016
Si Si2 0.34790 0.38272 0.16161
O O_22_1 0.32914 0.40274 0.25000
O O_23_1 0.29443 0.37494 0.08557
O O_24_1 0.34816 0.31733 0.17087
Si Si3 0.26359 0.38963 0.00000
O O_33_1 0.20686 0.41372 0.01744
O O_34_1 0.22858 0.32819 -0.07148
Si Si4 0.29901 0.24555 0.15879
O O_44_1 0.29943 0.21080 0.25000
O O_45_1 0.22959 0.24958 0.14901
Si Si5 0.17873 0.22585 0.07255
O O_55_1 0.22576 0.22576 0.00000
O O_55_2 0.12998 0.25996 0.05942
O O_56_1 0.13229 0.15276 0.08520
Si Si6 0.11554 0.11763 0.16913
O O_66_1 0.13877 0.16516 0.25000
O O_66_2 0.03656 0.07313 0.16962
O O_66_3 0.15255 0.07628 0.16926

_iza_sc_Energy_eV_TO2 = 0.274900

_iza_sc_FrameworkDensity = 19.033371

_iza_sc_avgTD10 = 797.167

loop_
_iza_sc_CoordinationSequence
1 4 8 15 31 54 78 108 148 194 241 280 316 374 463 561 
1 4 9 18 32 51 77 107 140 180 225 275 328 384 452 525 
1 4 10 20 34 53 80 115 150 182 223 279 343 406 460 521 
1 4 10 21 36 51 68 95 133 177 225 276 331 393 457 520 
1 4 11 22 34 47 64 87 118 160 209 264 327 390 448 504 
1 4 9 17 29 43 56 69 88 121 170 228 287 346 410 477

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.12
4.4.4.8.6_{3}.8
4.8_{3}.4.8_{4}.6_{3}.12
4.6.4.6.6.8
4.6_{2}.6.6.6.8_{4}
4.4.4.6.6.6

#MMJT_TO_anneal_parms 59 23.263151066 16.142807213 0.464228445 0.410269098 0.070790902 0.347904954 0.382722078 0.161614632 0.263592561 0.389629562 0.000000296 0.299012898 0.245545772 0.158792825 0.178734527 0.225854254 0.072551766 0.115536385 0.117627015 0.169130017 0.441152070 0.456060158 0.083172211 0.426027620 0.425715385 0.144526064 0.443801715 0.331801304 0.050155937 0.329142389 0.402744003 0.294433835 0.374937091 0.085573576 0.348157134 0.317326240 0.170873047 0.413718618 0.017444807 0.228575853 0.328187883 -0.071484036 0.299433065 0.210802729 0.229593107 0.249575677 0.149012866 0.225763006 0.259957239 0.059419866 0.132288341 0.152758299 0.085195142 0.138772882 0.165160478 0.073125381 0.169622007 0.076276287 0.169255312 0.274899977
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 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 26 3
# 3 0 4
# 4 7 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5