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194_6_100981252 Dupes Run TOTOPOL

Structure Data

Name

194_6_100981252

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

22.181

UC volume (Å³)

6492.156

avg. TD₁₀

916

Lattice Parameters

21.321

16.491

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 34 53 80 117 156 201 251 303 358 432 515 594
VS T1	4.4.5.8.5.12_{2}
CS T2	1 4 10 18 32 53 78 109 151 195 240 306 376 435 497 581
VS T2	4.4.5.6.5.12_{11}
CS T3	1 4 10 19 34 54 82 120 159 200 243 301 372 442 512 589
VS T3	4.4.5.8.5.8
CS T4	1 4 11 21 35 55 86 118 151 192 253 321 379 442 504 578
VS T4	4.8_{4}.5.6.5.8
CS T5	1 4 9 16 26 44 72 107 146 189 235 281 341 424 506 570
VS T5	4.4.4.5_{2}.8.8
CS T6	1 4 10 23 43 65 87 113 152 207 269 330 391 455 521 587
VS T6	4.6.4.8_{3}.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
7.90	3.73	2.24

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100981252_bgbmin.cif
# energy = 0.273580
#FD = 22.18 T-atoms/1000 Angstroms^3

_cell_length_a           21.3211
_cell_length_b           21.3211
_cell_length_c           16.4907
_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 0.46079 0.40255 0.07434
O O_11_1 0.42823 0.42823 0.00000
O O_11_2 0.52610 0.47390 0.11910
O O_12_1 0.39798 0.34794 0.13640
O O_13_1 0.49210 0.35351 0.03863
Si Si2 0.31853 0.28003 0.16052
O O_22_1 0.32362 0.25177 0.25000
O O_24_1 0.26718 0.31617 0.16416
O O_25_1 0.21036 0.28664 -0.09630
Si Si3 0.29343 0.45366 0.03144
O O_33_1 0.24711 0.49422 0.04281
O O_34_1 0.33343 0.45595 0.10942
O O_35_1 0.24189 0.36822 0.02262
Si Si4 0.27418 0.39605 0.16843
O O_44_1 0.31122 0.43237 0.25000
O O_44_2 0.19552 0.39103 0.16413
Si Si5 0.22395 0.29014 0.00151
O O_55_1 0.30282 0.30282 0.00000
O O_56_1 0.16953 0.21553 0.07093
Si Si6 0.14229 0.14747 0.15247
O O_66_1 0.16680 0.17660 0.25000
O O_66_2 0.05461 0.10921 0.15330
O O_66_3 0.15943 0.07972 0.13339

_iza_sc_Energy_eV_TO2 = 0.273580

_iza_sc_FrameworkDensity = 22.180604

_iza_sc_avgTD10 = 915.500

loop_
_iza_sc_CoordinationSequence
1 4 10 19 34 53 80 117 156 201 251 303 358 432 515 594 
1 4 10 19 34 54 82 120 159 200 243 301 372 442 512 589 
1 4 10 18 32 53 78 109 151 195 240 306 376 435 497 581 
1 4 9 16 26 44 72 107 146 189 235 281 341 424 506 570 
1 4 11 21 35 55 86 118 151 192 253 321 379 442 504 578 
1 4 10 23 43 65 87 113 152 207 269 330 391 455 521 587

loop_
_iza_sc_VertexSymbols
4.4.5.8.5.12_{2}
4.4.5.8.5.8
4.4.5.6.5.12_{11}
4.4.4.5_{2}.8.8
4.8_{4}.5.6.5.8
4.6.4.8_{3}.6.8_{2}

#MMJT_TO_anneal_parms 59 21.321109243 16.490692968 0.460787353 0.402548182 0.074337796 0.318533050 0.280034506 0.160519441 0.293431688 0.453660466 0.031436628 0.274181337 0.396049289 0.168432762 0.223946912 0.290143707 0.001506416 0.142294297 0.147467537 0.152468471 0.428233493 0.473902640 0.119098020 0.397978669 0.347939861 0.136395165 0.492101189 0.353514015 0.038628306 0.323624086 0.251765738 0.267178844 0.316174989 0.164161113 0.210359770 0.286636660 -0.096302646 0.494223226 0.042808020 0.333426011 0.455949831 0.109422922 0.241885695 0.368218612 0.022618617 0.311217762 0.432374998 0.391032035 0.164132731 0.302817495 0.169526321 0.215530908 0.070933418 0.166799669 0.176603900 0.109211417 0.153295338 0.079716883 0.133392647 0.273580224
# 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 4
# 2 35 2
# 2 0 3
# 2 0 4
# 3 26 3
# 3 35 3
# 4 7 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5