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194_6_100841209 Dupes Run TOTOPOL

Structure Data

Name

194_6_100841209

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

21.705

UC volume (Å³)

6634.570

avg. TD₁₀

904

Lattice Parameters

26.145

11.207

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 33 52 76 108 145 186 236 296 357 415 484 572
VS T1	4.4.4.8.8.8
CS T2	1 4 10 20 34 55 85 118 152 195 251 317 385 454 541 646
VS T2	4.6.4.7.6.8
CS T3	1 4 9 19 34 52 78 112 154 201 246 294 351 422 507 597
VS T3	4.4.4.7_{2}.8.8
CS T4	1 4 10 20 33 53 81 113 153 200 250 303 365 438 521 623
VS T4	4.6.4.7_{2}.6.8_{2}
CS T5	1 4 9 19 36 57 80 109 151 198 241 297 378 470 557 638
VS T5	4.4.4.8.6.12_{4}
CS T6	1 4 9 18 33 53 78 109 147 193 244 298 363 441 516 588
VS T6	4.4.4.8.6.8

Topological Spheres data

D_i	D_f	D_sf
4.84	4.45	2.19

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100841209_bgbmin.cif
# energy = 0.280156
#FD = 21.70 T-atoms/1000 Angstroms^3

_cell_length_a           26.1450
_cell_length_b           26.1450
_cell_length_c           11.2074
_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 0.41322 0.48056 0.01949
O O_11_1 0.45210 0.45210 0.00000
O O_11_2 0.45499 0.54501 0.08525
O O_12_1 0.35784 0.42905 0.09378
O O_13_1 0.48989 0.39527 0.11396
Si Si2 0.28991 0.37684 0.11658
O O_22_1 0.28467 0.34835 0.25000
O O_24_1 0.25688 0.41406 0.12021
O O_25_1 0.26124 0.32597 0.00844
Si Si3 0.52484 0.35985 0.12737
O O_33_1 0.50391 0.31959 0.25000
O O_33_2 0.59471 0.40529 0.13254
O O_34_1 0.32696 0.51184 -0.00082
Si Si4 0.29761 0.48598 0.12759
O O_44_1 0.33901 0.50542 0.25000
O O_44_2 0.25743 0.51485 0.13825
Si Si5 0.27166 0.19164 0.00247
O O_55_1 0.29725 0.14863 0.04278
O O_56_1 0.20739 0.17273 0.08410
O O_56_2 0.24905 0.17531 -0.13419
Si Si6 0.14479 0.17839 0.12479
O O_66_1 0.12619 0.14685 0.25000
O O_66_2 0.07834 0.15667 0.05491

_iza_sc_Energy_eV_TO2 = 0.280156

_iza_sc_FrameworkDensity = 21.704513

_iza_sc_avgTD10 = 902.500

loop_
_iza_sc_CoordinationSequence
1 4 9 19 34 52 78 112 154 201 246 294 351 422 507 597 
1 4 10 20 33 53 81 113 153 200 250 303 365 438 521 623 
1 4 9 18 33 52 76 108 145 186 236 296 357 415 484 572 
1 4 9 18 33 53 78 109 147 193 244 298 363 441 516 588 
1 4 10 20 34 55 85 118 152 195 251 317 385 454 541 646 
1 4 9 19 36 57 80 109 151 198 241 297 378 470 557 638

loop_
_iza_sc_VertexSymbols
4.4.4.7_{2}.8.8
4.6.4.7_{2}.6.8_{2}
4.4.4.8.8.8
4.4.4.8.6.8
4.6.4.7.6.8
4.4.4.8.6.12_{4}

#MMJT_TO_anneal_parms 60 26.144991805 11.207398094 0.413215151 0.480557045 0.019490484 0.289912920 0.376839092 0.116584549 0.524838935 0.359854086 0.127366004 0.297611876 0.485983224 0.127590067 0.271662334 0.191643086 0.002466778 0.144792328 0.178386753 0.124788081 0.452097578 0.545011286 0.085245548 0.357844793 0.429045728 0.093783082 0.489893414 0.395268990 0.113963326 0.284670830 0.348350625 0.256877158 0.414063449 0.120211695 0.261241888 0.325968813 0.008440994 0.503913657 0.319587517 0.405289239 0.132544455 0.326960981 0.511843157 -0.000819215 0.339014982 0.505421734 0.514852797 0.138247727 0.148627103 0.042775750 0.207387104 0.172734635 0.084103458 0.249048729 0.175314637 -0.134190656 0.126188637 0.146853724 0.156671608 0.054910672 0.280155512
# 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 34 2
# 2 7 3
# 3 26 3
# 3 35 3
# 4 37 4
# 4 0 5
# 4 7 5
# 5 26 5
# 5 35 5