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194_6_94882103 Dupes Run TOTOPOL

Structure Data

Name

194_6_94882103

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.80

FD (T/1000 Å³)

21.802

UC volume (Å³)

6604.752

avg. TD₁₀

850

Lattice Parameters

23.367

13.968

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 51 77 109 143 184 225 267 325 393 464 522
VS T1	4.8.4.8_{2}.5.16_{2}
CS T2	1 4 9 17 31 50 73 104 143 185 227 274 331 392 455 520
VS T2	4.5.4.8_{2}.4.12
CS T3	1 4 9 17 30 48 70 102 142 180 219 264 317 375 437 512
VS T3	4.5.4.6.4.8_{2}
CS T4	1 4 10 18 33 54 79 111 146 180 224 279 331 388 448 517
VS T4	4.6.4.6.5.8_{2}
CS T5	1 4 9 16 29 52 78 104 138 181 230 283 334 385 447 520
VS T5	4.5.4.6.4.12_{2}
CS T6	1 4 10 21 37 57 80 106 140 184 232 280 330 384 441 505
VS T6	4.6.4.6.6.8

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_94882103_bgbmin.cif
# energy = 0.795944
#FD = 21.80 T-atoms/1000 Angstroms^3

_cell_length_a           23.3667
_cell_length_b           23.3667
_cell_length_c           13.9679
_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 0.43010 0.44437 0.10800
O O_11_1 0.44243 0.44243 0.00000
O O_11_2 0.50123 0.49877 0.15701
O O_12_1 0.38687 0.36764 0.15075
O O_13_1 0.38366 0.47129 0.09589
Si Si2 0.36693 0.28899 0.13906
O O_22_1 0.37608 0.26618 0.25000
O O_23_1 0.29854 0.42095 -0.05754
O O_24_1 0.23380 0.29502 -0.08846
Si Si3 0.30979 0.42914 0.06055
O O_35_1 0.27281 0.36187 0.13789
O O_36_1 0.29350 0.48211 0.08454
Si Si4 0.18970 0.24204 0.00004
O O_44_1 0.10760 0.21521 -0.01877
O O_45_1 0.21054 0.31152 0.02886
O O_45_2 0.22023 0.21294 -0.09005
Si Si5 0.20928 0.28826 0.12254
O O_55_1 0.13753 0.27506 0.16062
Si Si6 0.33371 0.54663 0.14539
O O_66_1 0.34413 0.52464 0.25000
O O_66_2 0.40415 0.59585 0.09671
O O_66_3 0.29217 0.58434 0.15188

_iza_sc_Energy_eV_TO2 = 0.795944

_iza_sc_FrameworkDensity = 21.802408

_iza_sc_avgTD10 = 849.500

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 48 70 102 142 180 219 264 317 375 437 512 
1 4 10 20 33 51 77 109 143 184 225 267 325 393 464 522 
1 4 10 18 33 54 79 111 146 180 224 279 331 388 448 517 
1 4 9 17 31 50 73 104 143 185 227 274 331 392 455 520 
1 4 9 16 29 52 78 104 138 181 230 283 334 385 447 520 
1 4 10 21 37 57 80 106 140 184 232 280 330 384 441 505

loop_
_iza_sc_VertexSymbols
4.5.4.6.4.8_{2}
4.8.4.8_{2}.5.16_{2}
4.6.4.6.5.8_{2}
4.5.4.8_{2}.4.12
4.5.4.6.4.12_{2}
4.6.4.6.6.8

#MMJT_TO_anneal_parms 59 23.366712678 13.967933384 0.430097290 0.444373607 0.107998547 0.366926309 0.288989282 0.139055574 0.309793025 0.429138999 0.060545499 0.189701083 0.242037708 0.000039547 0.209279590 0.288260218 0.122538284 0.333706625 0.546634022 0.145390706 0.442426543 0.498770988 0.157012431 0.386866046 0.367642336 0.150745798 0.383660616 0.471291624 0.095889289 0.376079094 0.266177103 0.298541425 0.420946280 -0.057542718 0.233798632 0.295021837 -0.088461644 0.272806186 0.361868375 0.137894840 0.293500537 0.482113426 0.084537348 0.215208691 -0.018766658 0.210538998 0.311517265 0.028859186 0.220228750 0.212935439 -0.090046848 0.275059033 0.160617975 0.344129564 0.524642508 0.595854170 0.096707460 0.584338488 0.151884647 0.795944342
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 26 1
# 1 7 2
# 1 7 3
# 2 0 4
# 2 0 5
# 3 35 3
# 3 0 4
# 3 7 4
# 4 35 4
# 5 26 5
# 5 34 5
# 5 35 5