Viewer

194_6_100614054 Dupes Run TOTOPOL

Structure Data

Name

194_6_100614054

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

15.227

UC volume (Å³)

9457.075

avg. TD₁₀

538

Lattice Parameters

23.161

20.358

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 24 34 50 73 98 120 142 170 205 246 293 342
VS T1	4.6.4.6_{3}.4.8
CS T2	1 4 8 13 20 30 44 59 76 101 129 155 190 238 282 313
VS T2	4.4.4.6_{2}.4.12
CS T3	1 4 8 12 17 26 41 60 79 98 125 167 216 255 279 299
VS T3	4.4.4.6.4.12
CS T4	1 4 9 17 27 38 53 71 89 111 141 173 202 238 287 334
VS T4	4.4.4.12.6_{3}.12
CS T5	1 4 10 18 27 39 52 67 90 118 143 168 202 242 282 327
VS T5	4.4.6.8_{3}.6.8_{4}
CS T6	1 4 8 13 22 37 55 73 93 116 141 171 210 254 294 331
VS T6	4.4.4.6.4.12

Topological Spheres data

D_i	D_f	D_sf
15.60	14.07	1.16

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100614054_bgbmin.cif
# energy = 0.207288
#FD = 15.23 T-atoms/1000 Angstroms^3

_cell_length_a           23.1606
_cell_length_b           23.1606
_cell_length_c           20.3576
_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 0.46521 0.39626 0.04106
O O_11_1 0.41768 0.41768 0.00000
O O_11_2 0.53415 0.46585 0.06709
O O_12_1 0.41829 0.33471 0.10219
O O_13_1 0.36045 0.48931 0.01295
Si Si2 0.43345 0.35546 0.18142
O O_22_1 0.39581 0.31012 0.25000
O O_24_1 0.51002 0.37447 0.18555
O O_25_1 0.41771 0.41392 0.17812
Si Si3 0.33360 0.54089 0.00000
O O_33_1 0.38489 0.61511 0.02863
O O_33_2 0.25615 0.51231 0.02077
O O_34_1 0.33439 0.54603 -0.07861
Si Si4 0.54725 0.33444 0.15747
O O_44_1 0.62442 0.37558 0.18026
O O_44_2 0.51410 0.25705 0.18249
Si Si5 0.40487 0.47425 0.17530
O O_55_1 0.40406 0.49034 0.25000
O O_55_2 0.46577 0.53423 0.13700
O O_56_1 0.33462 0.46489 0.14711
Si Si6 0.33054 0.53204 0.17226
O O_66_1 0.32015 0.52896 0.25000
O O_66_2 0.39889 0.60111 0.15535
O O_66_3 0.26672 0.53344 0.14246

_iza_sc_Energy_eV_TO2 = 0.207288

_iza_sc_FrameworkDensity = 15.226712

_iza_sc_avgTD10 = 536.667

loop_
_iza_sc_CoordinationSequence
1 4 9 17 27 38 53 71 89 111 141 173 202 238 287 334 
1 4 10 18 27 39 52 67 90 118 143 168 202 242 282 327 
1 4 8 13 22 37 55 73 93 116 141 171 210 254 294 331 
1 4 9 16 24 34 50 73 98 120 142 170 205 246 293 342 
1 4 8 13 20 30 44 59 76 101 129 155 190 238 282 313 
1 4 8 12 17 26 41 60 79 98 125 167 216 255 279 299

loop_
_iza_sc_VertexSymbols
4.4.4.12.6_{3}.12
4.4.6.8_{3}.6.8_{4}
4.4.4.6.4.12
4.6.4.6_{3}.4.8
4.4.4.6_{2}.4.12
4.4.4.6.4.12

#MMJT_TO_anneal_parms 61 23.160573068 20.357625108 0.465210216 0.396259667 0.041061892 0.433454967 0.355457213 0.181422667 0.333595479 0.540891188 0.000000058 0.547249436 0.334436641 0.157469783 0.404873120 0.474247139 0.175304784 0.330537026 0.532041742 0.172257565 0.417682545 0.465847528 0.067094236 0.418288318 0.334712927 0.102191406 0.360450551 0.489313588 0.012949300 0.395808075 0.310120259 0.510021021 0.374468776 0.185545100 0.417707883 0.413917103 0.178116015 0.615106168 0.028630488 0.512308958 0.020774666 0.334392688 0.546027917 -0.078608950 0.375578187 0.180258291 0.257050103 0.182489078 0.404056158 0.490340080 0.534229101 0.136997797 0.334621763 0.464887585 0.147110359 0.320153428 0.528958527 0.601112346 0.155352731 0.533441122 0.142460049 0.207287631
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 34 2
# 2 35 2
# 2 7 3
# 3 34 3
# 3 37 3
# 4 26 4
# 4 34 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 35 5