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194_6_103141162 Dupes Run TOTOPOL

Structure Data

Name

194_6_103141162

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.61

FD (T/1000 Å³)

22.591

UC volume (Å³)

6374.203

avg. TD₁₀

840

Lattice Parameters

21.051

16.609

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 27 44 66 96 137 184 230 275 326 381 436 498
VS T1	4.4.4.10_{2}.6.6
CS T2	1 4 8 14 26 46 71 97 130 173 220 270 323 380 440 508
VS T2	4.4.4.5.4.6_{2}
CS T3	1 4 10 20 35 56 80 107 141 181 226 278 338 402 466 534
VS T3	4.5.4.8.6.10
CS T4	1 4 10 20 35 57 83 114 148 188 235 285 346 414 481 548
VS T4	4.8.4.10_{2}.5.6_{2}
CS T5	1 4 9 17 29 46 71 101 135 175 222 274 321 375 445 522
VS T5	4.5.4.6.4.10
CS T6	1 4 10 18 30 51 77 109 147 190 230 272 328 388 458 548
VS T6	4.4.5.10.10.12_{4}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103141162_bgbmin.cif
# energy = 0.607852
#FD = 22.59 T-atoms/1000 Angstroms^3

_cell_length_a           21.0509
_cell_length_b           21.0509
_cell_length_c           16.6094
_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 0.39212 0.46848 0.00584
O O_11_1 0.39493 0.39493 0.00000
O O_11_2 0.46046 0.53954 0.04821
O O_12_1 0.31119 0.45747 0.02211
O O_13_1 0.40599 0.47087 -0.08318
Si Si2 0.27687 0.39840 0.09285
O O_22_1 0.19764 0.39527 0.12574
O O_23_1 0.35026 0.42182 0.15258
O O_24_1 0.26592 0.32009 0.06029
Si Si3 0.43204 0.41833 0.15653
O O_33_1 0.50390 0.49610 0.17799
O O_35_1 0.42202 0.34012 0.17588
Si Si4 0.20111 0.27289 0.00000
O O_44_1 0.13064 0.26128 0.04250
O O_45_1 0.33170 0.22840 0.07654
O O_46_1 0.20643 0.18214 0.07286
Si Si5 0.37656 0.25192 0.16435
O O_55_1 0.32980 0.22640 0.25000
O O_55_2 0.42844 0.21422 0.16514
Si Si6 0.15197 0.14862 0.15600
O O_66_1 0.18643 0.17773 0.25000
O O_66_2 0.07814 0.15628 0.14720
O O_66_3 0.12281 0.06140 0.15524

_iza_sc_Energy_eV_TO2 = 0.607852

_iza_sc_FrameworkDensity = 22.590906

_iza_sc_avgTD10 = 839.500

loop_
_iza_sc_CoordinationSequence
1 4 8 14 26 46 71 97 130 173 220 270 323 380 440 508 
1 4 10 18 30 51 77 109 147 190 230 272 328 388 458 548 
1 4 10 20 35 57 83 114 148 188 235 285 346 414 481 548 
1 4 9 17 29 46 71 101 135 175 222 274 321 375 445 522 
1 4 10 20 35 56 80 107 141 181 226 278 338 402 466 534 
1 4 9 16 27 44 66 96 137 184 230 275 326 381 436 498

loop_
_iza_sc_VertexSymbols
4.4.4.5.4.6_{2}
4.4.5.10.10.12_{4}
4.8.4.10_{2}.5.6_{2}
4.5.4.6.4.10
4.5.4.8.6.10
4.4.4.10_{2}.6.6

#MMJT_TO_anneal_parms 60 21.050940368 16.609448202 0.392124187 0.468482616 0.005837837 0.276869323 0.398396394 0.092854770 0.432036435 0.418326187 0.156533802 0.201110323 0.272891919 0.000000078 0.376555813 0.251922212 0.164352879 0.151969282 0.148618800 0.156002302 0.394930648 0.539540693 0.048214652 0.311194013 0.457473326 0.022106616 0.405993036 0.470873466 -0.083176739 0.395272411 0.125741238 0.350262446 0.421820409 0.152581895 0.265919607 0.320087325 0.060294826 0.496095833 0.177994155 0.422020248 0.340115873 0.175880919 0.261284208 0.042497232 0.331698416 0.228402816 0.076537262 0.206434983 0.182135927 0.072861800 0.329797077 0.226397384 0.214221942 0.165144494 0.186433872 0.177729845 0.156281643 0.147196022 0.061404588 0.155238102 0.607851556
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 0 4
# 3 35 3
# 3 7 4
# 3 7 5
# 4 26 4
# 4 37 4
# 5 26 5
# 5 35 5
# 5 37 5