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194_6_105402619 Dupes Run TOTOPOL

Structure Data

Name

194_6_105402619

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.33

FD (T/1000 Å³)

19.818

UC volume (Å³)

7266.323

avg. TD₁₀

733

Lattice Parameters

21.137

18.780

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 13 22 38 61 89 120 153 190 235 291 356 424 494
VS T1	4.4.4.6.4.8_{2}
CS T2	1 4 10 21 36 54 77 107 144 184 227 278 335 391 447 511
VS T2	4.8.4.8.8.12
CS T3	1 4 8 12 17 27 45 70 102 140 180 222 273 338 408 471
VS T3	4.4.4.6.4.12
CS T4	1 4 9 17 29 46 70 100 131 163 203 253 308 367 434 504
VS T4	4.4.4.6.12.18_{3}
CS T5	1 4 8 13 21 34 54 81 112 148 197 258 315 361 412 482
VS T5	4.4.4.8.4.12
CS T6	1 4 8 15 28 46 70 98 127 165 216 270 322 379 444 510
VS T6	4.4.4.8.4.8

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_105402619_bgbmin.cif
# energy = 0.333276
#FD = 19.82 T-atoms/1000 Angstroms^3

_cell_length_a           21.1371
_cell_length_b           21.1371
_cell_length_c           18.7799
_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 0.47346 0.38600 0.00000
O O_11_1 0.43408 0.43408 0.00000
O O_11_2 0.56436 0.43564 0.01775
O O_12_1 0.41213 0.29540 -0.00017
O O_13_1 0.38502 0.48597 0.08975
Si Si2 0.23433 0.32358 0.02044
O O_22_1 0.26740 0.26740 0.00000
O O_22_2 0.15040 0.30080 -0.00938
O O_24_1 0.21540 0.30956 0.10519
Si Si3 0.38495 0.45437 0.17266
O O_33_1 0.38496 0.49553 0.25000
O O_34_1 0.31536 0.38162 0.17985
O O_35_1 0.44641 0.43322 0.17649
Si Si4 0.25604 0.30279 0.17293
O O_44_1 0.21192 0.27611 0.25000
O O_46_1 0.29161 0.25571 0.14861
Si Si5 0.48551 0.38596 0.17416
O O_55_1 0.49512 0.36159 0.25000
O O_55_2 0.56810 0.43190 0.14708
O O_56_1 0.43605 0.31369 0.13411
Si Si6 0.36111 0.24917 0.16618
O O_66_1 0.36669 0.24660 0.25000
O O_66_2 0.34862 0.17431 0.13539

_iza_sc_Energy_eV_TO2 = 0.333276

_iza_sc_FrameworkDensity = 19.817538

_iza_sc_avgTD10 = 732.333

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 46 70 100 131 163 203 253 308 367 434 504 
1 4 10 21 36 54 77 107 144 184 227 278 335 391 447 511 
1 4 8 13 22 38 61 89 120 153 190 235 291 356 424 494 
1 4 8 15 28 46 70 98 127 165 216 270 322 379 444 510 
1 4 8 12 17 27 45 70 102 140 180 222 273 338 408 471 
1 4 8 13 21 34 54 81 112 148 197 258 315 361 412 482

loop_
_iza_sc_VertexSymbols
4.4.4.6.12.18_{3}
4.8.4.8.8.12
4.4.4.6.4.8_{2}
4.4.4.8.4.8
4.4.4.6.4.12
4.4.4.8.4.12

#MMJT_TO_anneal_parms 59 21.137070871 18.779868358 0.473462746 0.385995760 0.000000137 0.234331500 0.323583123 0.020435187 0.384948301 0.454368214 0.172664327 0.256037886 0.302789187 0.172926327 0.485509078 0.385955346 0.174158968 0.361105592 0.249169863 0.166177977 0.434081233 0.435636410 0.017747628 0.412128333 0.295396399 -0.000174735 0.385017638 0.485965972 0.089748465 0.267401285 0.300802005 -0.009381435 0.215403162 0.309562049 0.105190798 0.384958067 0.495528852 0.315364613 0.381615518 0.179847926 0.446411867 0.433221458 0.176488461 0.211923118 0.276111982 0.291607348 0.255705522 0.148611449 0.495119719 0.361587834 0.431898230 0.147077477 0.436054221 0.313687120 0.134112518 0.366692301 0.246603968 0.174310434 0.135394933 0.333276201
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 7 1
# 0 7 2
# 1 7 1
# 1 35 1
# 1 0 3
# 2 26 2
# 2 0 3
# 2 0 4
# 3 26 3
# 3 0 5
# 4 26 4
# 4 34 4
# 4 0 5
# 5 26 5
# 5 37 5