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194_6_100384248 Dupes Run TOTOPOL

Structure Data

Name

194_6_100384248

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

15.896

UC volume (Å³)

9058.681

avg. TD₁₀

654

Lattice Parameters

25.497

16.090

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 46 67 88 114 150 185 218 264 327 396 452
VS T1	4.4.4.6_{2}.12_{2}.18
CS T2	1 4 9 15 22 35 55 77 103 134 164 199 245 297 356 412
VS T2	4.4.4.8_{2}.6.8_{2}
CS T3	1 4 10 19 30 46 65 85 115 152 189 234 282 322 370 438
VS T3	4.4.6.8.6.12
CS T4	1 4 9 17 28 42 62 90 119 144 177 219 266 325 382 435
VS T4	4.4.4.6.6.8
CS T5	1 4 8 13 20 30 45 66 92 118 146 185 231 278 329 384
VS T5	4.4.4.6.4.6_{2}
CS T6	1 4 9 17 28 39 52 75 105 136 173 217 264 311 354 397
VS T6	4.4.4.12_{3}.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
11.72	10.94	2.43

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100384248_bgbmin.cif
# energy = 0.236618
#FD = 15.90 T-atoms/1000 Angstroms^3

_cell_length_a           25.4974
_cell_length_b           25.4974
_cell_length_c           16.0895
_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 0.47582 0.42356 0.06761
O O_11_1 0.45035 0.45035 0.00000
O O_11_2 0.52382 0.47618 0.12782
O O_12_1 0.42072 0.37788 0.11540
O O_13_1 0.38940 0.50598 -0.02427
Si Si2 0.39528 0.41274 0.16413
O O_22_1 0.42913 0.42746 0.25000
O O_23_1 0.40864 0.47707 0.12596
O O_24_1 0.32755 0.36764 0.17186
Si Si3 0.37926 0.50913 0.07270
O O_33_1 0.41591 0.58409 0.09617
O O_35_1 0.30436 0.46005 0.07468
Si Si4 0.26870 0.30645 0.16125
O O_44_1 0.23116 0.29489 0.25000
O O_45_1 0.24398 0.32631 0.07859
O O_46_1 0.28327 0.24942 0.14307
Si Si5 0.25559 0.38967 0.02741
O O_55_1 0.19218 0.38435 0.03929
O O_56_1 0.38467 0.26125 0.07558
Si Si6 0.33576 0.22815 0.15352
O O_66_1 0.36396 0.24757 0.25000
O O_66_2 0.30750 0.15375 0.14478

_iza_sc_Energy_eV_TO2 = 0.236618

_iza_sc_FrameworkDensity = 15.896299

_iza_sc_avgTD10 = 653.333

loop_
_iza_sc_CoordinationSequence
1 4 8 13 20 30 45 66 92 118 146 185 231 278 329 384 
1 4 9 15 22 35 55 77 103 134 164 199 245 297 356 412 
1 4 9 17 28 39 52 75 105 136 173 217 264 311 354 397 
1 4 9 17 28 42 62 90 119 144 177 219 266 325 382 435 
1 4 10 19 30 46 65 85 115 152 189 234 282 322 370 438 
1 4 9 17 29 46 67 88 114 150 185 218 264 327 396 452

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.6_{2}
4.4.4.8_{2}.6.8_{2}
4.4.4.12_{3}.6.6_{2}
4.4.4.6.6.8
4.4.6.8.6.12
4.4.4.6_{2}.12_{2}.18

#MMJT_TO_anneal_parms 59 25.497410302 16.089542281 0.475822348 0.423556314 0.067606654 0.395277781 0.412742352 0.164127361 0.379263010 0.509125226 0.072702215 0.268696728 0.306453519 0.161246577 0.255590078 0.389669437 0.027405480 0.335756730 0.228147332 0.153522051 0.450351687 0.476179766 0.127822151 0.420723163 0.377876797 0.115401870 0.389404226 0.505976539 -0.024267089 0.429126108 0.427456217 0.408636742 0.477070542 0.125957987 0.327550351 0.367637351 0.171863670 0.584094384 0.096171102 0.304355100 0.460054588 0.074675991 0.231163697 0.294890449 0.243976007 0.326306630 0.078587118 0.283274783 0.249423859 0.143071028 0.384353909 0.039289409 0.384666569 0.261250104 0.075584769 0.363955174 0.247572744 0.153750279 0.144783552 0.236618088
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 0 4
# 3 26 3
# 3 0 4
# 3 0 5
# 4 35 4
# 4 7 5
# 5 26 5
# 5 37 5