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194_6_100396545 Dupes Run TOTOPOL

Structure Data

Name

194_6_100396545

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

21.033

UC volume (Å³)

6846.442

avg. TD₁₀

907

Lattice Parameters

20.443

18.916

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 36 55 86 119 151 191 241 299 359 413 472 545
VS T1	4.8.5.8.6.6_{2}
CS T2	1 4 9 17 29 47 73 106 145 192 246 300 352 403 451 506
VS T2	4.5.4.6.4.8
CS T3	1 4 10 19 34 60 88 115 151 193 235 286 347 412 483 557
VS T3	4.4.5.8_{2}.8_{4}.12_{2}
CS T4	1 4 11 23 37 54 76 107 153 208 265 318 364 408 454 509
VS T4	4.6_{3}.5.6.6.8_{3}
CS T5	1 4 9 20 39 61 86 118 153 188 227 272 332 414 499 577
VS T5	4.6.4.8.4.12_{4}
CS T6	1 4 10 20 32 47 68 101 148 204 261 315 363 405 440 478
VS T6	4.4.5.6.6.8

Topological Spheres data

D_i	D_f	D_sf
8.22	4.74	2.67

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100396545_bgbmin.cif
# energy = 0.260395
#FD = 21.03 T-atoms/1000 Angstroms^3

_cell_length_a           20.4431
_cell_length_b           20.4431
_cell_length_c           18.9165
_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 0.47173 0.38658 0.02780
O O_11_1 0.43343 0.43343 0.00000
O O_11_2 0.56251 0.43749 0.01336
O O_12_1 0.45701 0.37691 0.11507
O O_13_1 0.43388 0.30712 -0.01775
Si Si2 0.38073 0.35109 0.16372
O O_22_1 0.39834 0.34817 0.25000
O O_23_1 0.34803 0.41449 0.14974
O O_24_1 0.32438 0.26348 0.13053
Si Si3 0.27582 0.40312 0.09867
O O_33_1 0.21643 0.43286 0.12590
O O_35_1 0.22960 0.31380 0.10499
Si Si4 0.28798 0.21982 0.05219
O O_44_1 0.28485 0.28485 0.00000
O O_44_2 0.31990 0.15995 0.02699
O O_46_1 0.20164 0.16273 0.05860
Si Si5 0.20893 0.26997 0.17984
O O_55_1 0.25634 0.31454 0.25000
O O_55_2 0.13211 0.26422 0.18627
O O_56_1 0.18532 0.18271 0.18042
Si Si6 0.13965 0.13789 0.11371
O O_66_1 0.08154 0.16309 0.08618
O O_66_2 0.09691 0.04845 0.12740

_iza_sc_Energy_eV_TO2 = 0.260395

_iza_sc_FrameworkDensity = 21.032893

_iza_sc_avgTD10 = 906.333

loop_
_iza_sc_CoordinationSequence
1 4 9 20 39 61 86 118 153 188 227 272 332 414 499 577 
1 4 11 23 36 55 86 119 151 191 241 299 359 413 472 545 
1 4 10 19 34 60 88 115 151 193 235 286 347 412 483 557 
1 4 11 23 37 54 76 107 153 208 265 318 364 408 454 509 
1 4 9 17 29 47 73 106 145 192 246 300 352 403 451 506 
1 4 10 20 32 47 68 101 148 204 261 315 363 405 440 478

loop_
_iza_sc_VertexSymbols
4.6.4.8.4.12_{4}
4.8.5.8.6.6_{2}
4.4.5.8_{2}.8_{4}.12_{2}
4.6_{3}.5.6.6.8_{3}
4.5.4.6.4.8
4.4.5.6.6.8

#MMJT_TO_anneal_parms 59 20.443079141 18.916476060 0.471728950 0.386580283 0.027803200 0.380730910 0.351093772 0.163721838 0.275817571 0.403117738 0.098668113 0.287984928 0.219815218 0.052192153 0.208927634 0.269972125 0.179840374 0.139654947 0.137894480 0.113705600 0.433434177 0.437488427 0.013363439 0.457012115 0.376913016 0.115072077 0.433882193 0.307116206 -0.017752355 0.398344171 0.348170373 0.348028156 0.414487103 0.149736625 0.324383398 0.263483276 0.130528406 0.432856506 0.125902733 0.229601018 0.313800960 0.104994721 0.284854307 0.159949804 0.026988926 0.201643951 0.162729057 0.058598072 0.256342023 0.314537281 0.264219863 0.186274658 0.185315188 0.182712268 0.180421280 0.163086194 0.086177607 0.048453538 0.127402521 0.260394904
# 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 2
# 1 0 3
# 2 35 2
# 2 0 4
# 3 7 3
# 3 37 3
# 3 0 5
# 4 26 4
# 4 35 4
# 4 0 5
# 5 35 5
# 5 37 5