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194_5_4612363 Dupes Run TOTOPOL

Structure Data

Name

194_5_4612363

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.35

FD (T/1000 Å³)

20.662

UC volume (Å³)

4259.021

avg. TD₁₀

929

Lattice Parameters

14.829

22.364

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 12 24 48 75 121 173 205 231 280 377 478 522 556
VS T1	4.5.4.5.4.5
CS T2	1 4 9 17 31 54 84 114 143 182 241 313 380 436 496 578
VS T2	4.4.4.6.6.8
CS T3	1 4 10 20 34 56 89 125 160 205 258 318 378 442 519 600
VS T3	3.8_{2}.5.6.6.8
CS T4	1 4 10 22 39 55 74 111 165 215 254 301 372 455 527 590
VS T4	4.6.4.8_{3}.8.12_{2}
CS T5	1 4 9 16 28 50 83 125 167 200 239 299 381 462 518 577
VS T5	3.4.5.8.5.8

Topological Spheres data

D_i	D_f	D_sf
6.83	0.95	0.95

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_4612363_bgbmin.cif
# energy = 0.345218
#FD = 20.66 T-atoms/1000 Angstroms^3

_cell_length_a           14.8292
_cell_length_b           14.8292
_cell_length_c           22.3637
_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 0.39532 0.42403 0.06955
O O_11_1 0.41740 0.41740 0.00000
O O_11_2 0.44746 0.55254 0.08197
O O_12_1 0.44362 0.37794 0.12090
O O_13_1 0.27020 0.33695 0.06366
Si Si2 0.47489 0.34019 0.18513
O O_22_1 0.43444 0.36328 0.25000
O O_22_2 0.60032 0.39968 0.18749
O O_22_3 0.43490 0.21745 0.18065
Si Si3 0.20977 0.20835 0.08198
O O_33_1 0.08430 0.16860 0.08229
O O_33_2 0.23367 0.11684 0.05028
O O_35_1 0.25605 0.22004 0.14792
Si Si4 0.00000 0.00000 0.18458
O O_44_1 0.00000 0.00000 0.25000
O O_45_1 0.11929 0.05964 0.16799
Si Si5 0.22793 0.11397 0.18123
O O_55_1 0.25530 0.12765 0.25000

_iza_sc_Energy_eV_TO2 = 0.345218

_iza_sc_FrameworkDensity = 20.661894

_iza_sc_avgTD10 = 928.227

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 55 74 111 165 215 254 301 372 455 527 590 
1 4 9 17 31 54 84 114 143 182 241 313 380 436 496 578 
1 4 10 20 34 56 89 125 160 205 258 318 378 442 519 600 
1 4 9 12 24 48 75 121 173 205 231 280 377 478 522 556 
1 4 9 16 28 50 83 125 167 200 239 299 381 462 518 577

loop_
_iza_sc_VertexSymbols
4.6.4.8_{3}.8.12_{2}
4.4.4.6.6.8
3.8_{2}.5.6.6.8
4.5.4.5.4.5
3.4.5.8.5.8

#MMJT_TO_anneal_parms 39 14.829241836 22.363718702 0.395316784 0.424030230 0.069551563 0.474889601 0.340188482 0.185130930 0.209771871 0.208353127 0.081976650 0.184579510 0.113966936 0.181233296 0.417396168 0.552536493 0.081966956 0.443615640 0.377944704 0.120897928 0.270201032 0.336947196 0.063661798 0.434442716 0.363284161 0.399675393 0.187493148 0.217448429 0.180653568 0.168595301 0.082292193 0.116836709 0.050283143 0.256047814 0.220037755 0.147921980 0.059644435 0.167992858 0.127652298 0.345218224
# Graph Descriptor
# 194
# 5
# 0 0 0 1 16 
# 13
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 26 1
# 1 34 1
# 1 37 1
# 2 35 2
# 2 37 2
# 2 0 4
# 3 14 3
# 3 0 4
# 4 18 4