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194_6_100564998 Dupes Run TOTOPOL

Structure Data

Name

194_6_100564998

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

21.750

UC volume (Å³)

6620.763

avg. TD₁₀

741

Lattice Parameters

23.135

14.284

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 17 25 37 57 86 122 160 195 231 273 325 396 490
VS T1	4.5.4.8.5.6
CS T2	1 4 10 22 42 68 93 110 121 137 173 241 343 464 579 669
VS T2	4.8.4.8.6.6
CS T3	1 4 10 16 21 29 47 79 120 167 212 246 268 286 320 400
VS T3	4.5.4.5.5.8
CS T4	1 4 9 16 26 41 62 91 128 170 206 236 270 314 382 485
VS T4	4.4.4.5.5.8
CS T5	1 4 9 15 22 33 51 81 125 177 226 257 265 271 308 396
VS T5	4.4.4.5_{2}.24_{8}.0
CS T6	1 4 10 19 33 51 74 100 124 149 178 228 293 386 487 590
VS T6	4.6.4.12_{2}.5.8_{3}

Topological Spheres data

D_i	D_f	D_sf
8.00	2.74	1.58

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100564998_bgbmin.cif
# energy = 0.272951
#FD = 21.75 T-atoms/1000 Angstroms^3

_cell_length_a           23.1351
_cell_length_b           23.1351
_cell_length_c           14.2835
_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 0.40584 0.48047 0.02946
O O_11_1 0.44278 0.44278 0.00000
O O_11_2 0.45312 0.54688 0.08980
O O_12_1 0.34011 0.43158 0.07884
O O_13_1 0.49749 0.39056 0.06869
Si Si2 0.32035 0.37319 0.14983
O O_22_1 0.33124 0.40703 0.25000
O O_24_1 0.36688 0.33631 0.14095
O O_25_1 0.24194 0.32496 0.13153
Si Si3 0.51565 0.36594 0.15808
O O_33_1 0.49513 0.39217 0.25000
O O_33_2 0.59953 0.40047 0.15366
O O_34_1 0.45677 0.28626 0.14344
Si Si4 0.37251 0.26723 0.14565
O O_44_1 0.34377 0.23459 0.25000
O O_45_1 0.32437 0.21742 0.05827
Si Si5 0.21942 0.28312 0.03613
O O_55_1 0.28260 0.28260 0.00000
O O_56_1 0.16059 0.20277 0.06668
Si Si6 0.13092 0.13366 0.14096
O O_66_1 0.15563 0.15667 0.25000
O O_66_2 0.04990 0.09979 0.14058
O O_66_3 0.14919 0.07459 0.10995

_iza_sc_Energy_eV_TO2 = 0.272951

_iza_sc_FrameworkDensity = 21.749777

_iza_sc_avgTD10 = 740.333

loop_
_iza_sc_CoordinationSequence
1 4 10 16 21 29 47 79 120 167 212 246 268 286 320 400 
1 4 10 17 25 37 57 86 122 160 195 231 273 325 396 490 
1 4 9 15 22 33 51 81 125 177 226 257 265 271 308 396 
1 4 9 16 26 41 62 91 128 170 206 236 270 314 382 485 
1 4 10 19 33 51 74 100 124 149 178 228 293 386 487 590 
1 4 10 22 42 68 93 110 121 137 173 241 343 464 579 669

loop_
_iza_sc_VertexSymbols
4.5.4.5.5.8
4.5.4.8.5.6
4.4.4.5_{2}.24_{8}.0
4.4.4.5.5.8
4.6.4.12_{2}.5.8_{3}
4.8.4.8.6.6

#MMJT_TO_anneal_parms 59 23.135123592 14.283459608 0.405841355 0.480470029 0.029460256 0.320354261 0.373185404 0.149829048 0.515649520 0.365943052 0.158084752 0.372512441 0.267231346 0.145646641 0.219416328 0.283121222 0.036129864 0.130917968 0.133658777 0.140955562 0.442782157 0.546884431 0.089803382 0.340109443 0.431583537 0.078842484 0.497493961 0.390562054 0.068690121 0.331237526 0.407027178 0.366882706 0.336309479 0.140954025 0.241944534 0.324958581 0.131528626 0.495133791 0.392169834 0.400467836 0.153661580 0.456774302 0.286264102 0.143443920 0.343774613 0.234587498 0.324365148 0.217420391 0.058270115 0.282596575 0.160588748 0.202774948 0.066682687 0.155634572 0.156669020 0.099794186 0.140576049 0.074594937 0.109949330 0.272951295
# 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 0 4
# 2 26 2
# 2 34 2
# 2 0 3
# 3 26 3
# 3 7 4
# 4 7 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5