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194_6_101618130 Dupes Run TOTOPOL

Structure Data

Name

194_6_101618130

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

26.219

UC volume (Å³)

5492.141

avg. TD₁₀

1008

Lattice Parameters

15.213

27.401

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 31 53 81 114 153 203 262 326 396 472 558 652
VS T1	4.4.4.6.6.7
CS T2	1 4 11 25 45 72 106 147 196 250 308 372 445 525 609 701
VS T2	4.8_{2}.6.7.6.8_{2}
CS T3	1 4 9 18 32 52 81 116 156 205 263 334 417 500 579 662
VS T3	4.4.4.7.8.8
CS T4	1 4 10 23 42 65 95 131 176 231 293 360 431 504 586 679
VS T4	4.6.4.7.7.8
CS T5	1 4 9 17 28 46 74 112 156 200 247 302 371 458 553 648
VS T5	4.4.4.8_{2}.6.7
CS T6	1 4 9 20 40 64 92 128 172 227 291 357 425 501 592 694
VS T6	4.4.4.7.8.12

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_101618130_bgbmin.cif
# energy = 0.594569
#FD = 26.22 T-atoms/1000 Angstroms^3

_cell_length_a           15.2134
_cell_length_b           15.2134
_cell_length_c           27.4005
_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 0.33697 0.44273 0.00001
O O_11_1 0.41995 0.41995 0.00000
O O_11_2 0.42699 0.57301 -0.01186
O O_12_1 0.28875 0.41327 0.04800
O O_13_1 0.27299 0.34157 -0.04337
Si Si2 0.33131 0.48848 0.08665
O O_22_1 0.45028 0.54972 0.08141
O O_22_2 0.27710 0.55421 0.08652
O O_24_1 0.30720 0.43093 0.13159
Si Si3 0.21831 0.21400 0.07295
O O_33_1 0.11279 0.22558 0.05366
O O_33_2 0.18286 0.09143 0.07007
O O_35_1 0.21803 0.23807 0.13673
Si Si4 0.33006 0.47800 0.18085
O O_44_1 0.40010 0.59990 0.17823
O O_44_2 0.22186 0.44373 0.20436
O O_46_1 0.38721 0.43103 0.20433
Si Si5 0.26333 0.22522 0.19219
O O_55_1 0.24510 0.26019 0.25000
O O_55_2 0.21325 0.10663 0.19654
O O_56_1 0.38009 0.27355 0.17678
Si Si6 0.45203 0.37754 0.19834
O O_66_1 0.48202 0.35133 0.25000
O O_66_2 0.55290 0.44710 0.16594

_iza_sc_Energy_eV_TO2 = 0.594569

_iza_sc_FrameworkDensity = 26.219325

_iza_sc_avgTD10 = 1007.167

loop_
_iza_sc_CoordinationSequence
1 4 10 23 42 65 95 131 176 231 293 360 431 504 586 679 
1 4 9 17 31 53 81 114 153 203 262 326 396 472 558 652 
1 4 11 25 45 72 106 147 196 250 308 372 445 525 609 701 
1 4 9 17 28 46 74 112 156 200 247 302 371 458 553 648 
1 4 9 20 40 64 92 128 172 227 291 357 425 501 592 694 
1 4 9 18 32 52 81 116 156 205 263 334 417 500 579 662

loop_
_iza_sc_VertexSymbols
4.6.4.7.7.8
4.4.4.6.6.7
4.8_{2}.6.7.6.8_{2}
4.4.4.8_{2}.6.7
4.4.4.7.8.12
4.4.4.7.8.8

#MMJT_TO_anneal_parms 61 15.213400605 27.400453188 0.336966862 0.442726372 0.000011793 0.331306268 0.488482604 0.086646332 0.218314629 0.213998951 0.072945587 0.330064775 0.477997744 0.180847231 0.263327813 0.225217861 0.192185450 0.452030546 0.377542295 0.198338448 0.419948799 0.573012259 -0.011860334 0.288751898 0.413270772 0.047999018 0.272988327 0.341565281 -0.043365544 0.549721077 0.081407415 0.554208699 0.086515440 0.307198063 0.430931455 0.131585797 0.225578957 0.053664094 0.091430387 0.070065946 0.218030207 0.238068299 0.136730648 0.599900593 0.178228205 0.443725977 0.204358495 0.387210684 0.431028344 0.204332765 0.245101070 0.260189891 0.106625004 0.196541260 0.380088491 0.273546495 0.176783811 0.482024191 0.351330819 0.447103687 0.165937717 0.594569179
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 35 1
# 1 0 3
# 2 35 2
# 2 37 2
# 2 0 4
# 3 34 3
# 3 35 3
# 3 0 5
# 4 26 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 34 5