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194_6_100886178 Dupes Run TOTOPOL

Structure Data

Name

194_6_100886178

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

18.280

UC volume (Å³)

7877.318

avg. TD₁₀

776

Lattice Parameters

27.662

11.887

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 21 32 45 65 94 127 163 207 255 303 361 431 502
VS T1	4.5_{2}.5.6.5.8
CS T2	1 4 10 18 33 52 73 98 131 169 205 250 308 365 422 483
VS T2	4.5.4.5.5.6
CS T3	1 4 9 18 30 43 60 85 120 158 198 248 309 374 436 500
VS T3	4.6.4.6.4.8
CS T4	1 4 11 18 29 46 66 91 118 153 198 247 298 359 424 488
VS T4	4.5_{3}.6.6_{2}.8.8_{2}
CS T5	1 4 10 20 34 54 78 102 129 163 206 251 293 344 410 483
VS T5	4.4.6_{2}.8.8.0
CS T6	1 4 11 21 36 55 74 101 137 173 208 249 306 368 422 482
VS T6	4.8.5.6_{2}.5_{2}.8

Topological Spheres data

D_i	D_f	D_sf
13.45	13.13	2.14

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100886178_bgbmin.cif
# energy = 0.286965
#FD = 18.28 T-atoms/1000 Angstroms^3

_cell_length_a           27.6618
_cell_length_b           27.6618
_cell_length_c           11.8874
_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 0.47760 0.42022 0.06449
O O_11_1 0.43798 0.43798 0.00000
O O_11_2 0.52738 0.47262 0.13317
O O_12_1 0.44315 0.36351 0.13569
O O_13_1 0.50377 0.40268 -0.03339
Si Si2 0.39590 0.29725 0.13041
O O_22_1 0.40330 0.26949 0.25000
O O_24_1 0.33761 0.29737 0.14725
O O_25_1 0.26781 0.39756 -0.00495
Si Si3 0.36465 0.47471 0.13882
O O_33_1 0.39963 0.50480 0.25000
O O_34_1 0.34762 0.40708 0.14371
O O_36_1 0.31691 0.49227 0.12190
Si Si4 0.31609 0.33947 0.11500
O O_44_1 0.34062 0.34062 0.00000
O O_45_1 0.24824 0.31130 0.11574
Si Si5 0.23637 0.36321 0.11671
O O_55_1 0.25371 0.39123 0.25000
O O_55_2 0.16969 0.33937 0.10208
Si Si6 0.33253 0.55918 0.12049
O O_66_1 0.33318 0.57442 0.25000
O O_66_2 0.39499 0.60501 0.07020
O O_66_3 0.28240 0.56480 0.05972

_iza_sc_Energy_eV_TO2 = 0.286965

_iza_sc_FrameworkDensity = 18.280204

_iza_sc_avgTD10 = 774.500

loop_
_iza_sc_CoordinationSequence
1 4 11 21 32 45 65 94 127 163 207 255 303 361 431 502 
1 4 11 21 36 55 74 101 137 173 208 249 306 368 422 482 
1 4 11 18 29 46 66 91 118 153 198 247 298 359 424 488 
1 4 10 18 33 52 73 98 131 169 205 250 308 365 422 483 
1 4 10 20 34 54 78 102 129 163 206 251 293 344 410 483 
1 4 9 18 30 43 60 85 120 158 198 248 309 374 436 500

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.6.5.8
4.8.5.6_{2}.5_{2}.8
4.5_{3}.6.6_{2}.8.8_{2}
4.5.4.5.5.6
4.4.6_{2}.8.8.0
4.6.4.6.4.8

#MMJT_TO_anneal_parms 59 27.661840626 11.887449193 0.477604274 0.420221605 0.064494800 0.395897333 0.297253425 0.130414605 0.364645381 0.474712305 0.138815981 0.316090469 0.339474865 0.115001759 0.236370451 0.363214483 0.116710109 0.332526838 0.559183837 0.120489063 0.437979334 0.472615244 0.133165928 0.443146267 0.363513521 0.135689710 0.503773741 0.402680486 -0.033385607 0.403295661 0.269493337 0.337605781 0.297372430 0.147248506 0.267813413 0.397563816 -0.004953199 0.399625656 0.504804352 0.347619532 0.407082345 0.143712758 0.316912657 0.492272959 0.121899785 0.340619825 0.248237770 0.311300193 0.115744599 0.253714058 0.391227270 0.339373446 0.102075629 0.333184775 0.574419649 0.605011779 0.070197556 0.564797548 0.059718898 0.286964862
# 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 3
# 1 7 4
# 2 26 2
# 2 0 3
# 2 0 5
# 3 7 3
# 3 0 4
# 4 26 4
# 4 35 4
# 5 26 5
# 5 34 5
# 5 35 5