Viewer

194_6_100554230 Dupes Run TOTOPOL

Structure Data

Name

194_6_100554230

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.60

FD (T/1000 Å³)

17.393

UC volume (Å³)

8279.005

avg. TD₁₀

714

Lattice Parameters

22.034

19.691

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 16 24 38 58 87 122 156 183 210 254 311 375 449
VS T1	4.5_{2}.4.6.5.6
CS T2	1 4 11 15 27 41 59 87 118 156 183 215 272 326 390 440
VS T2	4.5.5.5.5.5_{2}
CS T3	1 4 10 18 32 47 63 87 119 156 197 243 300 359 404 455
VS T3	4.5.4.8.5.12
CS T4	1 4 10 17 29 49 69 85 111 156 203 245 294 352 413 461
VS T4	4.5_{2}.4.12_{2}.5_{2}.12_{3}
CS T5	1 4 11 19 27 40 61 90 120 155 188 220 265 325 397 457
VS T5	4.5.5.8_{2}.5_{2}.8
CS T6	1 4 10 18 25 38 61 91 124 150 174 208 255 317 385 456
VS T6	4.5_{3}.4.6.6.12_{2}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100554230_bgbmin.cif
# energy = 0.596030
#FD = 17.39 T-atoms/1000 Angstroms^3

_cell_length_a           22.0336
_cell_length_b           22.0336
_cell_length_c           19.6914
_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 0.39536 0.47512 0.03729
O O_11_1 0.44395 0.44395 0.00000
O O_11_2 0.44096 0.55904 0.04269
O O_12_1 0.34956 0.44363 0.10922
O O_13_1 0.45433 0.32896 0.01032
Si Si2 0.33273 0.40180 0.18032
O O_22_1 0.31562 0.43342 0.25000
O O_24_1 0.41128 0.42310 0.18756
O O_25_1 0.27222 0.31412 0.17183
Si Si3 0.38118 0.30756 0.04649
O O_33_1 0.33647 0.33647 0.00000
O O_34_1 0.41162 0.33789 0.12140
O O_36_1 0.22314 0.32971 -0.05081
Si Si4 0.46209 0.39694 0.17636
O O_44_1 0.47057 0.36652 0.25000
O O_44_2 0.53772 0.46228 0.14854
Si Si5 0.20826 0.26807 0.11466
O O_55_1 0.12346 0.24691 0.13350
O O_56_1 0.22894 0.32050 0.06083
O O_56_2 0.22579 0.21794 0.06419
Si Si6 0.19390 0.26319 0.00000
O O_66_1 0.11073 0.22145 0.00168

_iza_sc_Energy_eV_TO2 = 0.596030

_iza_sc_FrameworkDensity = 17.393388

_iza_sc_avgTD10 = 713.500

loop_
_iza_sc_CoordinationSequence
1 4 10 16 24 38 58 87 122 156 183 210 254 311 375 449 
1 4 11 19 27 40 61 90 120 155 188 220 265 325 397 457 
1 4 11 15 27 41 59 87 118 156 183 215 272 326 390 440 
1 4 10 18 25 38 61 91 124 150 174 208 255 317 385 456 
1 4 10 18 32 47 63 87 119 156 197 243 300 359 404 455 
1 4 10 17 29 49 69 85 111 156 203 245 294 352 413 461

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.6.5.6
4.5.5.8_{2}.5_{2}.8
4.5.5.5.5.5_{2}
4.5_{3}.4.6.6.12_{2}
4.5.4.8.5.12
4.5_{2}.4.12_{2}.5_{2}.12_{3}

#MMJT_TO_anneal_parms 58 22.033629776 19.691353462 0.395358727 0.475121564 0.037292836 0.332733380 0.401802725 0.180320260 0.381179914 0.307560882 0.046485556 0.462092181 0.396935230 0.176356178 0.208259814 0.268065819 0.114658993 0.193900311 0.263193271 0.000001180 0.443949961 0.559037313 0.042694487 0.349559363 0.443628957 0.109221209 0.454328848 0.328956416 0.010316589 0.315620135 0.433424269 0.411275944 0.423095710 0.187557243 0.272216202 0.314120796 0.171829569 0.336467940 0.411618953 0.337894536 0.121395523 0.223144862 0.329705401 -0.050806281 0.470567533 0.366520730 0.462281601 0.148537462 0.246910164 0.133498695 0.228935389 0.320497257 0.060833447 0.225791426 0.217938076 0.064192324 0.221451452 0.001680155 0.596029638
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 7 2
# 2 0 3
# 2 7 5
# 3 26 3
# 3 34 3
# 4 35 4
# 4 0 5
# 4 7 5
# 5 35 5