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194_6_100695016 Dupes Run TOTOPOL

Structure Data

Name

194_6_100695016

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

18.079

UC volume (Å³)

7965.258

avg. TD₁₀

875

Lattice Parameters

25.261

14.413

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 40 64 90 120 160 201 244 298 355 412 473 549
VS T1	4.8_{3}.5.8_{2}.5_{2}.8_{3}
CS T2	1 4 10 20 34 51 69 97 139 185 237 297 359 422 482 542
VS T2	4.5.4.8_{3}.6.8_{2}
CS T3	1 4 9 17 29 46 67 92 125 168 223 289 360 429 490 545
VS T3	4.4.4.6.6.8
CS T4	1 4 10 19 32 50 72 100 133 177 231 288 350 417 483 549
VS T4	4.5.4.6.8.8
CS T5	1 4 10 22 41 59 84 118 153 192 238 285 339 407 479 549
VS T5	4.4.5.8.8.8_{2}
CS T6	1 4 10 19 34 53 79 114 150 195 249 301 357 415 474 540
VS T6	4.5.4.5_{2}.8.8_{2}

Topological Spheres data

D_i	D_f	D_sf
12.71	11.53	2.77

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100695016_bgbmin.cif
# energy = 0.298920
#FD = 18.08 T-atoms/1000 Angstroms^3

_cell_length_a           25.2614
_cell_length_b           25.2614
_cell_length_c           14.4130
_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 0.46918 0.40813 0.04113
O O_11_1 0.45151 0.45151 0.00000
O O_11_2 0.53932 0.46068 0.07892
O O_12_1 0.40893 0.36696 0.11469
O O_13_1 0.37962 0.46098 0.06171
Si Si2 0.33210 0.31643 0.13583
O O_22_1 0.32312 0.30818 0.25000
O O_24_1 0.28008 0.33762 0.09125
O O_24_2 0.31713 0.25040 0.08866
Si Si3 0.37630 0.49770 0.14930
O O_33_1 0.35835 0.46193 0.25000
O O_33_2 0.43818 0.56182 0.15684
O O_35_1 0.32395 0.50778 0.10820
Si Si4 0.23743 0.34762 0.00390
O O_44_1 0.16189 0.32378 0.02323
O O_45_1 0.41946 0.26734 0.02078
Si Si5 0.49215 0.30292 0.00000
O O_55_1 0.51896 0.25948 -0.00315
O O_56_1 0.53018 0.35430 0.07119
Si Si6 0.55510 0.33678 0.15951
O O_66_1 0.53360 0.35826 0.25000
O O_66_2 0.62867 0.37133 0.15466
O O_66_3 0.52782 0.26391 0.16503

_iza_sc_Energy_eV_TO2 = 0.298920

_iza_sc_FrameworkDensity = 18.078509

_iza_sc_avgTD10 = 874.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 34 53 79 114 150 195 249 301 357 415 474 540 
1 4 11 22 40 64 90 120 160 201 244 298 355 412 473 549 
1 4 10 20 34 51 69 97 139 185 237 297 359 422 482 542 
1 4 10 22 41 59 84 118 153 192 238 285 339 407 479 549 
1 4 10 19 32 50 72 100 133 177 231 288 350 417 483 549 
1 4 9 17 29 46 67 92 125 168 223 289 360 429 490 545

loop_
_iza_sc_VertexSymbols
4.5.4.5_{2}.8.8_{2}
4.8_{3}.5.8_{2}.5_{2}.8_{3}
4.5.4.8_{3}.6.8_{2}
4.4.5.8.8.8_{2}
4.5.4.6.8.8
4.4.4.6.6.8

#MMJT_TO_anneal_parms 60 25.261374384 14.413030591 0.469182540 0.408131382 0.041130558 0.332097680 0.316433458 0.135833011 0.376304399 0.497695957 0.149296843 0.237432365 0.347619093 0.003896013 0.492145513 0.302918505 0.000000010 0.555098910 0.336780431 0.159512017 0.451508266 0.460684774 0.078915878 0.408930270 0.366958764 0.114693165 0.379616544 0.460984498 0.061711074 0.323119644 0.308176572 0.280081432 0.337623469 0.091246208 0.317134108 0.250397119 0.088656756 0.358345663 0.461933885 0.561815241 0.156837430 0.323948286 0.507782877 0.108204203 0.323775417 0.023228935 0.419464992 0.267341504 0.020777003 0.259477803 -0.003152673 0.530181294 0.354297050 0.071188619 0.533596501 0.358256979 0.371333238 0.154661742 0.263909654 0.165032062 0.298919678
# 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 7 3
# 2 26 2
# 2 34 2
# 2 7 4
# 3 35 3
# 3 7 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 37 5