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194_6_101426219 Dupes Run TOTOPOL

Structure Data

Name

194_6_101426219

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

21.747

UC volume (Å³)

6621.618

avg. TD₁₀

908

Lattice Parameters

18.512

22.311

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 60 89 120 159 206 253 302 360 430 503 574
VS T1	4.4.6.7.7.12_{2}
CS T2	1 4 9 19 33 49 74 108 147 193 246 303 359 417 486 570
VS T2	4.6.4.7_{2}.4.8
CS T3	1 4 9 19 34 53 78 106 141 184 233 293 358 419 484 563
VS T3	4.4.4.6.7.8
CS T4	1 4 9 19 35 53 77 111 151 196 246 303 364 421 482 558
VS T4	4.6.4.7_{2}.4.12
CS T5	1 4 10 20 34 53 78 112 157 208 258 306 362 433 511 585
VS T5	4.4.6.6.8_{2}.8_{3}
CS T6	1 4 10 20 35 56 80 109 147 194 246 296 351 418 494 579
VS T6	4.6.4.8.6.7_{2}

Topological Spheres data

D_i	D_f	D_sf
6.99	6.30	2.45

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_101426219_bgbmin.cif
# energy = 0.222962
#FD = 21.75 T-atoms/1000 Angstroms^3

_cell_length_a           18.5120
_cell_length_b           18.5120
_cell_length_c           22.3114
_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 0.37503 0.47582 0.00069
O O_11_1 0.42763 0.42763 0.00000
O O_11_2 0.43213 0.56787 -0.03052
O O_12_1 0.35508 0.49256 0.06715
O O_13_1 0.41364 0.28593 0.03120
Si Si2 0.33642 0.49955 0.13592
O O_22_1 0.40642 0.59358 0.16038
O O_22_2 0.24386 0.48771 0.14232
O O_24_1 0.33753 0.41877 0.16866
Si Si3 0.31483 0.23998 0.04978
O O_33_1 0.26578 0.26578 0.00000
O O_33_2 0.27886 0.13943 0.04678
O O_35_1 0.30342 0.26589 0.12104
Si Si4 0.42608 0.42210 0.17957
O O_44_1 0.44051 0.40845 0.25000
O O_44_2 0.48411 0.51589 0.16918
O O_46_1 0.46315 0.38256 0.12637
Si Si5 0.33049 0.24346 0.18824
O O_55_1 0.29686 0.26722 0.25000
O O_55_2 0.28798 0.14399 0.18838
O O_56_1 0.43261 0.28337 0.19381
Si Si6 0.50802 0.33192 0.15116
O O_66_1 0.59868 0.40132 0.18126
O O_66_2 0.51351 0.25676 0.11276

_iza_sc_Energy_eV_TO2 = 0.222962

_iza_sc_FrameworkDensity = 21.746999

_iza_sc_avgTD10 = 907.333

loop_
_iza_sc_CoordinationSequence
1 4 9 19 34 53 78 106 141 184 233 293 358 419 484 563 
1 4 10 20 35 56 80 109 147 194 246 296 351 418 494 579 
1 4 10 21 37 60 89 120 159 206 253 302 360 430 503 574 
1 4 9 19 33 49 74 108 147 193 246 303 359 417 486 570 
1 4 9 19 35 53 77 111 151 196 246 303 364 421 482 558 
1 4 10 20 34 53 78 112 157 208 258 306 362 433 511 585

loop_
_iza_sc_VertexSymbols
4.4.4.6.7.8
4.6.4.8.6.7_{2}
4.4.6.7.7.12_{2}
4.6.4.7_{2}.4.8
4.6.4.7_{2}.4.12
4.4.6.6.8_{2}.8_{3}

#MMJT_TO_anneal_parms 60 18.511966904 22.311429499 0.375033017 0.475822374 0.000693007 0.336415529 0.499552225 0.135916075 0.314829082 0.239980862 0.049781224 0.426076240 0.422097155 0.179568468 0.330494000 0.243460709 0.188237090 0.508019435 0.331917807 0.151158538 0.427625921 0.567871587 -0.030515659 0.355075184 0.492559943 0.067150012 0.413642336 0.285928650 0.031198713 0.593579039 0.160379652 0.487712757 0.142321356 0.337532480 0.418766695 0.168658353 0.265777176 0.139430170 0.046782419 0.303417839 0.265885263 0.121038046 0.440509139 0.408449550 0.515889297 0.169180879 0.463145187 0.382555759 0.126365379 0.296859342 0.267220958 0.143990459 0.188377023 0.432611521 0.283367620 0.193810491 0.401321062 0.181258878 0.256756407 0.112757638 0.222961896
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 35 1
# 1 0 3
# 2 7 2
# 2 37 2
# 2 0 4
# 3 26 3
# 3 34 3
# 3 0 5
# 4 26 4
# 4 37 4
# 4 0 5
# 5 34 5
# 5 37 5