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194_6_109855946 Dupes Run TOTOPOL

Structure Data

Name

194_6_109855946

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

23.038

UC volume (Å³)

6250.491

avg. TD₁₀

1001

Lattice Parameters

20.814

16.660

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 39 59 84 118 164 216 271 328 390 468 561 657
VS T1	4.6.4.8_{6}.6_{3}.8_{6}
CS T2	1 4 11 23 36 53 82 118 155 200 257 321 389 458 533 630
VS T2	4.8_{3}.6.6_{3}.6.8_{2}
CS T3	1 4 11 24 44 71 103 138 179 230 290 357 430 508 588 671
VS T3	4.8_{7}.6.6_{4}.6.8_{4}
CS T4	1 4 11 23 40 67 94 126 170 223 277 334 400 484 578 669
VS T4	4.6_{2}.6.6_{2}.6_{2}.6_{2}
CS T5	1 4 10 21 38 63 97 135 173 215 267 332 411 498 582 661
VS T5	4.6.4.6_{4}.6.8
CS T6	1 4 10 21 38 58 77 102 144 201 261 320 385 461 547 641
VS T6	4.6.4.8_{7}.6.6_{3}

Topological Spheres data

D_i	D_f	D_sf
6.22	2.47	1.85

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_109855946_bgbmin.cif
# energy = 0.292534
#FD = 23.04 T-atoms/1000 Angstroms^3

_cell_length_a           20.8140
_cell_length_b           20.8140
_cell_length_c           16.6599
_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 0.13270 0.13324 0.09922
O O_11_1 0.12268 0.12268 0.00000
O O_11_2 0.05207 0.10413 0.13846
O O_11_3 0.16301 0.08151 0.13140
O O_12_1 0.19155 0.21551 0.14062
Si Si2 0.27892 0.23918 0.16533
O O_22_1 0.27982 0.20148 0.25000
O O_23_1 0.33305 0.32433 0.17473
O O_24_1 0.22372 0.32116 -0.09320
Si Si3 0.37898 0.37478 0.10340
O O_34_1 0.30641 0.36170 0.04774
O O_35_1 0.41513 0.45695 0.13991
O O_36_1 0.44920 0.35455 0.06811
Si Si4 0.22695 0.30765 0.00189
O O_44_1 0.23732 0.23732 0.00000
O O_44_2 0.14903 0.29805 0.04293
Si Si5 0.36477 0.49480 0.16186
O O_55_1 0.32193 0.46429 0.25000
O O_55_2 0.41821 0.58179 0.17173
O O_56_1 0.48859 0.31569 -0.08204
Si Si6 0.50989 0.33174 0.01493
O O_66_1 0.59574 0.40426 0.02180
O O_66_2 0.50732 0.25366 0.04768

_iza_sc_Energy_eV_TO2 = 0.292534

_iza_sc_FrameworkDensity = 23.038218

_iza_sc_avgTD10 = 1000.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 58 77 102 144 201 261 320 385 461 547 641 
1 4 11 23 36 53 82 118 155 200 257 321 389 458 533 630 
1 4 11 23 40 67 94 126 170 223 277 334 400 484 578 669 
1 4 10 22 39 59 84 118 164 216 271 328 390 468 561 657 
1 4 10 21 38 63 97 135 173 215 267 332 411 498 582 661 
1 4 11 24 44 71 103 138 179 230 290 357 430 508 588 671

loop_
_iza_sc_VertexSymbols
4.6.4.8_{7}.6.6_{3}
4.8_{3}.6.6_{3}.6.8_{2}
4.6_{2}.6.6_{2}.6_{2}.6_{2}
4.6.4.8_{6}.6_{3}.8_{6}
4.6.4.6_{4}.6.8
4.8_{7}.6.6_{4}.6.8_{4}

#MMJT_TO_anneal_parms 59 20.813992987 16.659891638 0.132703963 0.133237464 0.099215064 0.278917821 0.239177183 0.165331650 0.378981276 0.374776886 0.103396480 0.226947381 0.307649644 0.001890792 0.364768353 0.494803070 0.161862730 0.509890122 0.331744992 0.014933808 0.122676004 0.104132161 0.138457663 0.081505079 0.131398972 0.191551722 0.215506783 0.140616367 0.279819968 0.201484780 0.333047992 0.324330341 0.174729975 0.223723926 0.321155088 -0.093201923 0.306406888 0.361704251 0.047739909 0.415134350 0.456954194 0.139911548 0.449198109 0.354550309 0.068105874 0.237320909 0.298053006 0.042928669 0.321928649 0.464292186 0.581785175 0.171725752 0.488585799 0.315688743 -0.082039157 0.404255321 0.021799410 0.253660176 0.047676950 0.292533740
# 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 7 3
# 2 0 3
# 2 0 4
# 2 0 5
# 3 7 3
# 3 35 3
# 4 26 4
# 4 34 4
# 4 7 5
# 5 34 5
# 5 37 5