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194_6_109646063 Dupes Run TOTOPOL

Structure Data

Name

194_6_109646063

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

23.745

UC volume (Å³)

6064.522

avg. TD₁₀

1096

Lattice Parameters

21.652

14.938

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 46 75 111 145 182 237 298 359 420 483 564 668
VS T1	4.5.5.8_{3}.6.8_{2}
CS T2	1 4 12 27 48 76 112 155 200 240 280 334 409 500 587 665
VS T2	5.6.6.8_{3}.8_{2}.8_{3}
CS T3	1 4 11 23 40 61 92 130 169 222 289 363 433 493 560 649
VS T3	4.6_{2}.5_{2}.8_{3}.8.8_{2}
CS T4	1 4 10 23 46 74 108 145 183 234 297 362 418 476 557 660
VS T4	4.5.4.6.5.8_{2}
CS T5	1 4 12 24 41 64 93 133 181 233 297 368 437 505 575 654
VS T5	5.6.5.6.5.8_{2}
CS T6	1 4 10 22 39 58 80 115 169 234 298 359 426 507 593 669
VS T6	4.6.4.8_{3}.6.6

Topological Spheres data

D_i	D_f	D_sf
5.93	2.48	1.92

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_109646063_bgbmin.cif
# energy = 0.229733
#FD = 23.74 T-atoms/1000 Angstroms^3

_cell_length_a           21.6518
_cell_length_b           21.6518
_cell_length_c           14.9375
_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 0.13856 0.13862 0.10944
O O_11_1 0.13627 0.13627 0.00000
O O_11_2 0.06988 0.13976 0.14716
O O_11_3 0.13641 0.06820 0.14765
O O_12_1 0.20825 0.20783 0.15149
Si Si2 0.23954 0.29458 0.16207
O O_22_1 0.21120 0.30898 0.25000
O O_23_1 0.22433 0.33359 0.09036
O O_24_1 0.31928 0.34141 0.16253
Si Si3 0.21846 0.30472 0.00000
O O_33_1 0.25528 0.25528 0.00000
O O_33_2 0.13257 0.26513 -0.02578
O O_35_1 0.26402 0.36646 -0.07598
Si Si4 0.37270 0.42477 0.14888
O O_44_1 0.38755 0.46131 0.25000
O O_45_1 0.43664 0.41156 0.11739
O O_46_1 0.46495 0.34881 -0.06964
Si Si5 0.42642 0.32948 0.13978
O O_55_1 0.41624 0.31265 0.25000
O O_56_1 0.49956 0.33593 0.10608
Si Si6 0.51828 0.33467 0.00000
O O_66_1 0.60051 0.39949 -0.01630
O O_66_2 0.51352 0.25676 -0.02093

_iza_sc_Energy_eV_TO2 = 0.229733

_iza_sc_FrameworkDensity = 23.744558

_iza_sc_avgTD10 = 1094.833

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 58 80 115 169 234 298 359 426 507 593 669 
1 4 11 23 40 61 92 130 169 222 289 363 433 493 560 649 
1 4 12 24 41 64 93 133 181 233 297 368 437 505 575 654 
1 4 10 23 46 74 108 145 183 234 297 362 418 476 557 660 
1 4 11 24 46 75 111 145 182 237 298 359 420 483 564 668 
1 4 12 27 48 76 112 155 200 240 280 334 409 500 587 665

loop_
_iza_sc_VertexSymbols
4.6.4.8_{3}.6.6
4.6_{2}.5_{2}.8_{3}.8.8_{2}
5.6.5.6.5.8_{2}
4.5.4.6.5.8_{2}
4.5.5.8_{3}.6.8_{2}
5.6.6.8_{3}.8_{2}.8_{3}

#MMJT_TO_anneal_parms 59 21.651842053 14.937505416 0.138557858 0.138617040 0.109436578 0.239540341 0.294581244 0.162074654 0.218456980 0.304720456 0.000000175 0.372700685 0.424771717 0.148880804 0.426421101 0.329478210 0.139782686 0.518276767 0.334667465 0.000001885 0.136269723 0.139760673 0.147160403 0.068203898 0.147652606 0.208245735 0.207833027 0.151488983 0.211199180 0.308982471 0.224331502 0.333588756 0.090364556 0.319277766 0.341412954 0.162532607 0.255278504 0.265134613 -0.025776755 0.264024226 0.366458399 -0.075982620 0.387552764 0.461312353 0.436642923 0.411556400 0.117393108 0.464946021 0.348810283 -0.069635455 0.416241321 0.312651326 0.499560143 0.335929390 0.106077926 0.399488188 -0.016301922 0.256758187 -0.020930495 0.229732726
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 0 3
# 2 7 2
# 2 35 2
# 2 7 4
# 3 26 3
# 3 0 4
# 3 7 5
# 4 26 4
# 4 0 5
# 5 34 5
# 5 37 5