Viewer

194_6_100577553 Dupes Run TOTOPOL

Structure Data

Name

194_6_100577553

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

21.676

UC volume (Å³)

6643.409

avg. TD₁₀

922

Lattice Parameters

23.105

14.370

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 23 36 55 80 117 159 203 252 302 358 429 512 584
VS T1	5.6.5.8.6_{2}.8
CS T2	1 4 11 23 39 60 89 128 167 203 244 296 363 437 509 583
VS T2	4.5.5.8.5.8
CS T3	1 4 10 19 34 54 76 109 150 197 252 311 364 413 473 553
VS T3	4.5.4.6_{2}.5.8_{4}
CS T4	1 4 10 20 34 53 75 104 147 198 253 314 372 424 482 555
VS T4	4.5.4.6.6.8
CS T5	1 4 9 16 26 43 69 101 140 191 251 314 375 430 478 525
VS T5	4.4.4.8_{2}.6.6_{2}
CS T6	1 4 10 20 37 64 93 120 156 204 253 303 361 422 485 563
VS T6	4.5_{2}.4.8.6.12

Topological Spheres data

D_i	D_f	D_sf
7.98	3.73	2.68

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100577553_bgbmin.cif
# energy = 0.215947
#FD = 21.68 T-atoms/1000 Angstroms^3

_cell_length_a           23.1051
_cell_length_b           23.1051
_cell_length_c           14.3696
_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 0.48010 0.40065 0.01283
O O_11_1 0.44619 0.44619 0.00000
O O_11_2 0.55131 0.44869 0.06771
O O_12_1 0.41897 0.34433 0.07433
O O_13_1 0.49628 0.36966 -0.08348
Si Si2 0.36031 0.32261 0.15438
O O_22_1 0.39625 0.35869 0.25000
O O_24_1 0.29081 0.32798 0.14079
O O_25_1 0.33242 0.24704 0.16189
Si Si3 0.29606 0.46667 0.13632
O O_33_1 0.29906 0.45073 0.25000
O O_33_2 0.25379 0.50757 0.12390
O O_34_1 0.25548 0.40150 0.07255
Si Si4 0.22375 0.32605 0.09408
O O_44_1 0.15318 0.30636 0.15252
O O_45_1 0.28114 0.20384 -0.00090
Si Si5 0.26759 0.19636 0.10929
O O_55_1 0.25499 0.12749 0.14480
O O_56_1 0.20000 0.19596 0.13881
Si Si6 0.12912 0.12964 0.11161
O O_66_1 0.12288 0.12288 0.00000
O O_66_2 0.06910 0.13821 0.15269
O O_66_3 0.12356 0.06178 0.15382

_iza_sc_Energy_eV_TO2 = 0.215947

_iza_sc_FrameworkDensity = 21.675738

_iza_sc_avgTD10 = 921.500

loop_
_iza_sc_CoordinationSequence
1 4 11 23 39 60 89 128 167 203 244 296 363 437 509 583 
1 4 12 23 36 55 80 117 159 203 252 302 358 429 512 584 
1 4 10 20 37 64 93 120 156 204 253 303 361 422 485 563 
1 4 10 19 34 54 76 109 150 197 252 311 364 413 473 553 
1 4 10 20 34 53 75 104 147 198 253 314 372 424 482 555 
1 4 9 16 26 43 69 101 140 191 251 314 375 430 478 525

loop_
_iza_sc_VertexSymbols
4.5.5.8.5.8
5.6.5.8.6_{2}.8
4.5_{2}.4.8.6.12
4.5.4.6_{2}.5.8_{4}
4.5.4.6.6.8
4.4.4.8_{2}.6.6_{2}

#MMJT_TO_anneal_parms 59 23.105072135 14.369554520 0.480095309 0.400646059 0.012831654 0.360312649 0.322610709 0.154384909 0.296063192 0.466671067 0.136324779 0.223745120 0.326054660 0.094078803 0.267590476 0.196359152 0.109288955 0.129116414 0.129641652 0.111613430 0.446190642 0.448686722 0.067714383 0.418974973 0.344325419 0.074326100 0.496281627 0.369658711 -0.083476955 0.396253612 0.358692045 0.290809665 0.327979102 0.140791213 0.332419114 0.247043291 0.161892459 0.299056205 0.450728417 0.507570821 0.123900692 0.255482969 0.401501471 0.072545346 0.306356834 0.152518524 0.281136808 0.203836993 -0.000901865 0.127493581 0.144802530 0.199999716 0.195961597 0.138810713 0.122883689 0.138206644 0.152693255 0.061779232 0.153822233 0.215946805
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 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 35 2
# 2 0 3
# 3 35 3
# 3 7 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5