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194_6_2491605 Dupes Run TOTOPOL

Structure Data

Name

194_6_2491605

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

19.119

UC volume (Å³)

7531.717

avg. TD₁₀

660

Lattice Parameters

25.963

12.902

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 16 30 41 54 78 109 151 199 240 276 333 398 447
VS T1	3.4.8.10_{2}.10_{2}.10_{2}
CS T2	1 4 8 12 17 27 46 71 95 120 160 224 300 367 416 457
VS T2	4.4.4.6.4.10_{4}
CS T3	1 4 9 16 27 44 68 99 124 145 185 230 281 357 425 481
VS T3	4.6.4.8.4.8_{2}
CS T4	1 4 8 18 28 43 67 79 121 157 185 232 290 338 386 480
VS T4	3.8.3.12.6.10_{4}
CS T5	1 4 8 13 20 33 53 82 121 154 183 223 269 321 396 476
VS T5	4.4.4.6.4.0
CS T6	1 4 8 13 22 36 50 65 92 130 173 223 276 330 393 456
VS T6	4.4.4.8.4.10_{4}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_2491605_bgbmin.cif
# energy = 0.999989
#FD = 19.12 T-atoms/1000 Angstroms^3

_cell_length_a           25.9632
_cell_length_b           25.9632
_cell_length_c           12.9017
_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 0.45739 0.43226 0.12730
O O_11_1 0.43037 0.43037 0.00000
O O_11_2 0.43306 0.39621 0.25000
O O_11_3 0.52944 0.47056 0.12580
O O_12_1 0.43673 0.47139 0.15650
Si Si2 0.39489 0.49006 0.13984
O O_22_1 0.37894 0.50849 0.25000
O O_22_2 0.44770 0.55230 0.07343
O O_23_1 0.34878 0.41186 0.11846
Si Si3 0.31833 0.33216 0.11324
O O_33_1 0.33193 0.33193 0.00000
O O_34_1 0.24665 0.30791 0.11263
O O_34_2 0.28255 0.34487 -0.09554
Si Si4 0.22691 0.32505 0.00001
O O_44_1 0.17430 0.34859 0.00046
O O_45_1 0.26103 0.18639 0.04092
Si Si5 0.22272 0.16795 0.14194
O O_55_1 0.25190 0.20371 0.25000
O O_55_2 0.20151 0.10076 0.15367
O O_56_1 0.16810 0.16930 0.10944
Si Si6 0.10884 0.11062 0.13152
O O_66_1 0.10300 0.10226 0.25000
O O_66_2 0.06526 0.13053 0.09608
O O_66_3 0.09512 0.04756 0.08286

_iza_sc_Energy_eV_TO2 = 0.999989

_iza_sc_FrameworkDensity = 19.119094

_iza_sc_avgTD10 = 658.500

loop_
_iza_sc_CoordinationSequence
1 4 8 13 20 33 53 82 121 154 183 223 269 321 396 476 
1 4 9 16 27 44 68 99 124 145 185 230 281 357 425 481 
1 4 8 18 28 43 67 79 121 157 185 232 290 338 386 480 
1 4 8 16 30 41 54 78 109 151 199 240 276 333 398 447 
1 4 8 13 22 36 50 65 92 130 173 223 276 330 393 456 
1 4 8 12 17 27 46 71 95 120 160 224 300 367 416 457

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.0
4.6.4.8.4.8_{2}
3.8.3.12.6.10_{4}
3.4.8.10_{2}.10_{2}.10_{2}
4.4.4.8.4.10_{4}
4.4.4.6.4.10_{4}

#MMJT_TO_anneal_parms 60 25.963243533 12.901691691 0.457391257 0.432261099 0.127299974 0.394888471 0.490064419 0.139843389 0.318330722 0.332161229 0.113235425 0.226906261 0.325045954 0.000010736 0.222717942 0.167953252 0.141936909 0.108835040 0.110623412 0.131524212 0.430372618 0.433061783 0.396208117 0.470561128 0.125799328 0.436731123 0.471394241 0.156504327 0.378943791 0.508487280 0.552296595 0.073433410 0.348779840 0.411860951 0.118459973 0.331927533 0.246646872 0.307908944 0.112631119 0.282547729 0.344866144 -0.095540437 0.348593808 0.000463144 0.261034341 0.186388737 0.040921683 0.251897458 0.203713251 0.100756999 0.153667500 0.168103480 0.169302638 0.109438231 0.102995678 0.102255337 0.130529437 0.096076406 0.047560848 0.082859418 0.999988919
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 26 0
# 0 34 0
# 0 0 1
# 1 26 1
# 1 34 1
# 1 0 2
# 2 7 2
# 2 0 3
# 2 7 3
# 3 35 3
# 3 7 4
# 4 26 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5