Viewer

194_6_100562956 Dupes Run TOTOPOL

Structure Data

Name

194_6_100562956

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

22.423

UC volume (Å³)

6421.865

avg. TD₁₀

932

Lattice Parameters

23.076

13.926

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 44 71 102 138 182 235 297 367 441 507 561
VS T1	4.4.4.8_{2}.6.6_{2}
CS T2	1 4 9 18 33 53 77 106 143 188 239 302 381 462 531 595
VS T2	4.4.4.6_{3}.8_{3}.10
CS T3	1 4 10 22 40 61 88 127 175 219 255 300 368 452 534 608
VS T3	4.6_{2}.4.8.8.8
CS T4	1 4 10 20 35 56 80 107 143 192 255 329 400 458 515 588
VS T4	4.6.4.6_{2}.6.8
CS T5	1 4 9 18 36 67 107 146 180 215 261 322 391 459 528 609
VS T5	4.4.4.8.6.8
CS T6	1 4 11 23 38 57 81 112 153 203 257 311 367 433 518 614
VS T6	4.6.6.8.6_{2}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
7.80	2.06	1.18

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100562956_bgbmin.cif
# energy = 0.227926
#FD = 22.42 T-atoms/1000 Angstroms^3

_cell_length_a           23.0758
_cell_length_b           23.0758
_cell_length_c           13.9257
_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 0.47833 0.40043 0.02231
O O_11_1 0.44644 0.44644 0.00000
O O_11_2 0.55214 0.44786 0.06983
O O_12_1 0.42279 0.35817 0.09813
O O_13_1 0.35506 0.48255 0.06777
Si Si2 0.35057 0.33918 0.14549
O O_22_1 0.35799 0.37424 0.25000
O O_24_1 0.33214 0.26979 0.16004
O O_25_1 0.28532 0.33173 0.08101
Si Si3 0.33455 0.52917 0.13575
O O_33_1 0.33432 0.51056 0.25000
O O_33_2 0.39218 0.60782 0.12110
O O_33_3 0.25964 0.51928 0.10882
Si Si4 0.28762 0.19815 0.15081
O O_44_1 0.24286 0.17732 0.25000
O O_44_2 0.33657 0.16829 0.15143
O O_45_1 0.18582 0.25335 -0.04471
Si Si5 0.20076 0.27746 0.06719
O O_55_1 0.15717 0.31434 0.08979
O O_56_1 0.16956 0.20863 0.13777
Si Si6 0.12358 0.12552 0.11369
O O_66_1 0.11684 0.11684 0.00000
O O_66_2 0.04897 0.09793 0.15462
O O_66_3 0.15063 0.07532 0.15082

_iza_sc_Energy_eV_TO2 = 0.227926

_iza_sc_FrameworkDensity = 22.423438

_iza_sc_avgTD10 = 931.333

loop_
_iza_sc_CoordinationSequence
1 4 10 22 40 61 88 127 175 219 255 300 368 452 534 608 
1 4 11 23 38 57 81 112 153 203 257 311 367 433 518 614 
1 4 9 18 36 67 107 146 180 215 261 322 391 459 528 609 
1 4 9 18 33 53 77 106 143 188 239 302 381 462 531 595 
1 4 10 20 35 56 80 107 143 192 255 329 400 458 515 588 
1 4 9 16 26 44 71 102 138 182 235 297 367 441 507 561

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8.8.8
4.6.6.8.6_{2}.8_{2}
4.4.4.8.6.8
4.4.4.6_{3}.8_{3}.10
4.6.4.6_{2}.6.8
4.4.4.8_{2}.6.6_{2}

#MMJT_TO_anneal_parms 60 23.075766439 13.925711178 0.478329666 0.400434194 0.022306340 0.350567963 0.339182037 0.145487167 0.334549460 0.529172713 0.135746720 0.287616712 0.198145935 0.150811429 0.200762637 0.277461888 0.067194214 0.123584036 0.125522841 0.113693317 0.446440721 0.447862826 0.069829904 0.422790622 0.358171699 0.098129467 0.355056932 0.482548732 0.067765216 0.357994562 0.374242388 0.332138696 0.269789752 0.160037338 0.285323844 0.331726698 0.081010181 0.334319280 0.510564347 0.607815242 0.121100661 0.519282463 0.108818896 0.242859641 0.177315567 0.168285169 0.151429437 0.185824822 0.253348800 -0.044707542 0.314335306 0.089789371 0.169558143 0.208631520 0.137770027 0.116840168 0.097933812 0.154622393 0.075316996 0.150816325 0.227925611
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 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 35 2
# 3 26 3
# 3 37 3
# 3 7 4
# 4 35 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5