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194_6_100858863 Dupes Run TOTOPOL

Structure Data

Name

194_6_100858863

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

19.854

UC volume (Å³)

7252.841

avg. TD₁₀

909

Lattice Parameters

23.778

14.812

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 32 49 79 116 153 187 242 300 360 410 466 537
VS T1	4.4.5.6.5.6_{2}
CS T2	1 4 10 23 40 57 85 124 166 206 245 296 363 433 502 576
VS T2	4.4.6_{2}.8.6_{2}.8
CS T3	1 4 10 21 36 55 80 108 141 187 243 302 361 418 477 547
VS T3	4.5_{2}.4.6.8_{2}.8_{4}
CS T4	1 4 10 19 33 55 80 108 145 188 236 290 351 417 483 551
VS T4	4.4.5_{2}.8_{3}.8_{2}.8_{2}
CS T5	1 4 10 21 36 58 88 121 160 206 255 302 352 418 494 569
VS T5	4.4.6.8_{3}.8_{2}.8_{3}
CS T6	1 4 11 21 33 50 73 104 145 190 237 296 358 416 479 541
VS T6	4.8.5.6.5.6

Topological Spheres data

D_i	D_f	D_sf
8.38	6.33	3.32

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100858863_bgbmin.cif
# energy = 0.254283
#FD = 19.85 T-atoms/1000 Angstroms^3

_cell_length_a           23.7782
_cell_length_b           23.7782
_cell_length_c           14.8122
_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 0.47244 0.39442 0.01617
O O_11_1 0.42686 0.42686 0.00000
O O_11_2 0.54710 0.45290 0.02410
O O_12_1 0.44979 0.35983 0.11791
O O_13_1 0.34535 0.46930 0.06744
Si Si2 0.39419 0.28766 0.15036
O O_22_1 0.41130 0.26450 0.25000
O O_24_1 0.32290 0.27568 0.16177
O O_25_1 0.37885 0.24840 0.05489
Si Si3 0.28480 0.43389 0.14165
O O_33_1 0.30740 0.44959 0.25000
O O_33_2 0.22443 0.44886 0.12204
O O_35_1 0.25889 0.35795 0.12182
Si Si4 0.26584 0.19727 0.15497
O O_44_1 0.24221 0.17489 0.25000
O O_44_2 0.28379 0.14190 0.12389
O O_46_1 0.20052 0.18724 0.12527
Si Si5 0.25224 0.32783 0.02035
O O_55_1 0.31143 0.31143 0.00000
O O_56_1 0.18516 0.25945 0.02257
Si Si6 0.14970 0.18879 0.06888
O O_66_1 0.12912 0.12912 0.00000
O O_66_2 0.08903 0.17807 0.12995

_iza_sc_Energy_eV_TO2 = 0.254283

_iza_sc_FrameworkDensity = 19.854319

_iza_sc_avgTD10 = 907.833

loop_
_iza_sc_CoordinationSequence
1 4 10 23 40 57 85 124 166 206 245 296 363 433 502 576 
1 4 10 19 33 55 80 108 145 188 236 290 351 417 483 551 
1 4 10 21 36 58 88 121 160 206 255 302 352 418 494 569 
1 4 10 21 36 55 80 108 141 187 243 302 361 418 477 547 
1 4 10 19 32 49 79 116 153 187 242 300 360 410 466 537 
1 4 11 21 33 50 73 104 145 190 237 296 358 416 479 541

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8.6_{2}.8
4.4.5_{2}.8_{3}.8_{2}.8_{2}
4.4.6.8_{3}.8_{2}.8_{3}
4.5_{2}.4.6.8_{2}.8_{4}
4.4.5.6.5.6_{2}
4.8.5.6.5.6

#MMJT_TO_anneal_parms 58 23.778169239 14.812215937 0.472437006 0.394419716 0.016166526 0.394193419 0.287657686 0.150362843 0.284800306 0.433886911 0.141653000 0.265836608 0.197266115 0.154974026 0.252244009 0.327829120 0.020345191 0.149704072 0.188794117 0.068877584 0.426856335 0.452896665 0.024098145 0.449791221 0.359833713 0.117908771 0.345348470 0.469297132 0.067441675 0.411303372 0.264497978 0.322897258 0.275680610 0.161770461 0.378854445 0.248404837 0.054889904 0.307402763 0.449591897 0.448855614 0.122043061 0.258886965 0.357953388 0.121818406 0.242208917 0.174885569 0.141895627 0.123890894 0.200518896 0.187242297 0.125265468 0.311431287 0.185156966 0.259449009 0.022572507 0.129116536 0.178066065 0.129949307 0.254282982
# 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 3
# 1 7 4
# 2 26 2
# 2 35 2
# 2 0 4
# 3 26 3
# 3 37 3
# 3 0 5
# 4 7 4
# 4 0 5
# 5 7 5
# 5 35 5