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194_6_102034793 Dupes Run TOTOPOL

Structure Data

Name

194_6_102034793

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

16.223

UC volume (Å³)

8876.440

avg. TD₁₀

758

Lattice Parameters

22.667

19.949

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 28 40 56 85 132 184 224 253 285 335 403 481
VS T1	4.6.4.6.4.6
CS T2	1 4 11 21 37 56 76 98 127 165 208 261 324 397 451 502
VS T2	4.6.5.18.5_{2}.12_{2}
CS T3	1 4 11 20 31 46 73 108 135 168 209 258 310 359 423 494
VS T3	4.5_{3}.6.8_{2}.6.8_{2}
CS T4	1 4 7 9 15 31 53 79 112 151 191 222 255 306 373 455
VS T4	4.4.4.4_{2}.4.6_{2}
CS T5	1 4 9 14 23 41 65 101 138 173 209 244 287 345 416 492
VS T5	4.5_{2}.4_{2}.6.5.6_{2}
CS T6	1 4 8 12 25 41 63 88 118 164 200 237 280 341 407 485
VS T6	4.4.4.5.4_{2}.5

Topological Spheres data

D_i	D_f	D_sf
10.44	7.32	6.21

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102034793_bgbmin.cif
# energy = 0.296525
#FD = 16.22 T-atoms/1000 Angstroms^3

_cell_length_a           22.6672
_cell_length_b           22.6672
_cell_length_c           19.9486
_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 0.40707 0.48256 0.03064
O O_11_1 0.44604 0.44604 0.00000
O O_11_2 0.43984 0.56016 0.00811
O O_12_1 0.41347 0.47442 0.10360
O O_13_1 0.32810 0.44497 0.01343
Si Si2 0.43518 0.43014 0.14365
O O_22_1 0.51344 0.48656 0.17478
O O_23_1 0.42519 0.36014 0.10466
O O_24_1 0.36893 0.39579 0.18772
Si Si3 0.38548 0.31418 0.03667
O O_33_1 0.33786 0.33786 0.00000
O O_35_1 0.33821 0.23257 0.03625
Si Si4 0.29027 0.38066 0.17439
O O_44_1 0.25283 0.35571 0.25000
O O_45_1 0.24997 0.32377 0.10562
O O_46_1 0.29861 0.45601 0.15538
Si Si5 0.20874 0.28440 0.02798
O O_55_1 0.22365 0.22365 0.00000
O O_55_2 0.12686 0.25373 0.03755
Si Si6 0.33196 0.53883 0.17022
O O_66_1 0.33317 0.54803 0.25000
O O_66_2 0.41036 0.58964 0.14302
O O_66_3 0.28152 0.56305 0.13868

_iza_sc_Energy_eV_TO2 = 0.296525

_iza_sc_FrameworkDensity = 16.222711

_iza_sc_avgTD10 = 757.500

loop_
_iza_sc_CoordinationSequence
1 4 7 9 15 31 53 79 112 151 191 222 255 306 373 455 
1 4 9 14 23 41 65 101 138 173 209 244 287 345 416 492 
1 4 8 12 25 41 63 88 118 164 200 237 280 341 407 485 
1 4 11 20 31 46 73 108 135 168 209 258 310 359 423 494 
1 4 11 21 37 56 76 98 127 165 208 261 324 397 451 502 
1 4 9 17 28 40 56 85 132 184 224 253 285 335 403 481

loop_
_iza_sc_VertexSymbols
4.4.4.4_{2}.4.6_{2}
4.5_{2}.4_{2}.6.5.6_{2}
4.4.4.5.4_{2}.5
4.5_{3}.6.8_{2}.6.8_{2}
4.6.5.18.5_{2}.12_{2}
4.6.4.6.4.6

#MMJT_TO_anneal_parms 58 22.667231154 19.948556798 0.407073477 0.482560576 0.030637969 0.435177828 0.430144043 0.143646772 0.385476766 0.314181872 0.036671144 0.290267562 0.380657674 0.174393176 0.208737028 0.284396420 0.027982960 0.331959416 0.538832180 0.170222540 0.446040646 0.560159322 0.008112473 0.413473052 0.474423872 0.103597427 0.328098146 0.444968370 0.013425842 0.486564765 0.174782952 0.425192334 0.360139187 0.104660557 0.368929382 0.395785812 0.187718952 0.337858343 0.338212587 0.232569615 0.036249572 0.252827649 0.355711804 0.249972561 0.323771456 0.105619540 0.298606725 0.456014226 0.155377717 0.223647786 0.253727065 0.037547664 0.333174687 0.548034384 0.589644454 0.143016547 0.563048371 0.138684248 0.296525483
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 2
# 1 0 3
# 2 7 2
# 2 7 4
# 3 26 3
# 3 0 4
# 3 0 5
# 4 7 4
# 4 35 4
# 5 26 5
# 5 34 5
# 5 35 5