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194_6_110212245 Dupes Run TOTOPOL

Structure Data

Name

194_6_110212245

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

23.991

UC volume (Å³)

6002.391

avg. TD₁₀

910

Lattice Parameters

15.933

27.303

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 28 42 60 85 126 184 243 291 339 410 513 627
VS T1	4.4.4.6.8.8_{2}
CS T2	1 4 9 18 33 51 72 105 152 203 253 312 397 503 596 661
VS T2	4.4.4.8_{2}.6.12_{4}
CS T3	1 4 10 22 42 69 99 133 181 245 312 370 427 504 605 712
VS T3	4.6.4.8.6.8_{3}
CS T4	1 4 10 21 36 59 94 131 166 208 267 346 431 505 575 660
VS T4	4.6.4.8_{2}.8.12_{2}
CS T5	1 4 9 16 25 38 58 87 126 172 221 275 339 416 505 601
VS T5	4.4.4.6.6.8
CS T6	1 4 9 17 30 49 75 111 154 195 236 292 372 460 536 610
VS T6	4.4.4.6.6.8

Topological Spheres data

D_i	D_f	D_sf
7.84	2.91	1.75

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110212245_bgbmin.cif
# energy = 0.266202
#FD = 23.99 T-atoms/1000 Angstroms^3

_cell_length_a           15.9329
_cell_length_b           15.9329
_cell_length_c           27.3026
_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 0.20885 0.20906 0.05921
O O_11_1 0.23267 0.23267 0.00000
O O_11_2 0.10050 0.20100 0.06943
O O_11_3 0.20420 0.10210 0.07007
O O_12_1 0.30186 0.30525 0.09486
Si Si2 0.37074 0.43426 0.10173
O O_22_1 0.49236 0.50764 0.10708
O O_23_1 0.32312 0.46612 0.14751
O O_24_1 0.35684 0.46629 0.05108
Si Si3 0.36310 0.44824 0.20048
O O_33_1 0.32038 0.47181 0.25000
O O_33_2 0.48134 0.51866 0.20187
O O_35_1 0.32948 0.33200 0.20192
Si Si4 0.33575 0.49664 0.00189
O O_44_1 0.38750 0.61250 0.00233
O O_44_2 0.22224 0.44448 0.00055
O O_46_1 0.46326 0.36726 0.04747
Si Si5 0.40877 0.29829 0.19915
O O_55_1 0.47152 0.33172 0.25000
O O_55_2 0.36179 0.18090 0.19195
O O_56_1 0.46950 0.35631 0.15185
Si Si6 0.49668 0.33652 0.09825
O O_66_1 0.61243 0.38757 0.09715
O O_66_2 0.44585 0.22293 0.09608

_iza_sc_Energy_eV_TO2 = 0.266202

_iza_sc_FrameworkDensity = 23.990517

_iza_sc_avgTD10 = 908.833

loop_
_iza_sc_CoordinationSequence
1 4 10 22 42 69 99 133 181 245 312 370 427 504 605 712 
1 4 10 21 36 59 94 131 166 208 267 346 431 505 575 660 
1 4 9 18 33 51 72 105 152 203 253 312 397 503 596 661 
1 4 9 17 30 49 75 111 154 195 236 292 372 460 536 610 
1 4 9 17 28 42 60 85 126 184 243 291 339 410 513 627 
1 4 9 16 25 38 58 87 126 172 221 275 339 416 505 601

loop_
_iza_sc_VertexSymbols
4.6.4.8.6.8_{3}
4.6.4.8_{2}.8.12_{2}
4.4.4.8_{2}.6.12_{4}
4.4.4.6.6.8
4.4.4.6.8.8_{2}
4.4.4.6.6.8

#MMJT_TO_anneal_parms 61 15.932871296 27.302609919 0.208852835 0.209060425 0.059207850 0.370735829 0.434264210 0.101732279 0.363096564 0.448239722 0.200479473 0.335752538 0.496640104 0.001891366 0.408766115 0.298294414 0.199148888 0.496676201 0.336515299 0.098246034 0.232669408 0.200997690 0.069427923 0.102099187 0.070070184 0.301862580 0.305248589 0.094864444 0.507639201 0.107077935 0.323116576 0.466122713 0.147511292 0.356835688 0.466292568 0.051075840 0.320377008 0.471805467 0.518660209 0.201873675 0.329481729 0.332002809 0.201920063 0.612502543 0.002325717 0.444481216 0.000552177 0.463264077 0.367264879 0.047465301 0.471521294 0.331719493 0.180897095 0.191950593 0.469503964 0.356309378 0.151850960 0.387566739 0.097148175 0.222926406 0.096078266 0.266202167
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 34 2
# 2 0 4
# 3 34 3
# 3 35 3
# 3 7 5
# 4 26 4
# 4 37 4
# 4 0 5
# 5 34 5
# 5 37 5