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194_6_207625483 Dupes Run TOTOPOL

Structure Data

Name

194_6_207625483

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

24.584

UC volume (Å³)

5369.369

avg. TD₁₀

1023

Lattice Parameters

17.062

21.298

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 20 39 61 89 128 176 231 287 357 462 571 663 762
VS T1	3.6_{2}.4.8_{2}.6_{2}.10_{2}
CS T2	1 4 10 20 33 59 98 135 168 222 303 403 491 555 629 750
VS T2	3.5.6.8.8.8_{2}
CS T3	1 4 12 26 44 62 86 130 198 272 330 382 460 580 712 822
VS T3	5_{2}.6.6.8.6.8
CS T4	1 4 9 15 24 42 70 107 147 188 244 321 416 505 577 659
VS T4	4.4.4.6.5.6
CS T5	1 4 11 21 37 62 92 126 167 230 316 403 479 543 623 757
VS T5	4.5.5.6.6.10
CS T6	1 4 9 18 34 60 89 122 169 224 295 366 439 547 660 765
VS T6	3.10_{2}.4.6.12_{4}.0

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_207625483_bgbmin.cif
# energy = 0.999995
#FD = 24.58 T-atoms/1000 Angstroms^3

_cell_length_a           17.0618
_cell_length_b           17.0618
_cell_length_c           21.2982
_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 0.15803 0.15510 0.17227
O O_11_1 0.17409 0.16828 0.25000
O O_11_2 0.05255 0.10510 0.15493
O O_11_3 0.20118 0.10059 0.14692
O O_12_1 0.21366 0.23786 0.12354
Si Si2 0.24460 0.30113 0.17734
O O_22_1 0.14059 0.28119 0.19536
O O_23_1 0.27970 0.39162 0.16127
O O_26_1 0.33889 0.29418 0.21271
Si Si3 0.37412 0.45985 0.17021
O O_33_1 0.37474 0.47912 0.25000
O O_34_1 0.43941 0.41493 0.14265
O O_35_1 0.34854 0.50893 0.10921
Si Si4 0.43514 0.40469 0.06902
O O_44_1 0.49015 0.50985 0.05562
O O_45_1 0.33115 0.36667 0.05259
O O_45_2 0.35261 0.48098 -0.02979
Si Si5 0.30900 0.44419 0.04147
O O_55_1 0.20074 0.40148 0.03805
Si Si6 0.43792 0.32488 0.25000
O O_66_1 0.55006 0.44994 0.25000
O O_66_2 0.45409 0.22704 0.25000

_iza_sc_Energy_eV_TO2 = 0.999995

_iza_sc_FrameworkDensity = 24.583933

_iza_sc_avgTD10 = 1022.455

loop_
_iza_sc_CoordinationSequence
1 4 9 15 24 42 70 107 147 188 244 321 416 505 577 659 
1 4 11 21 37 62 92 126 167 230 316 403 479 543 623 757 
1 4 10 20 33 59 98 135 168 222 303 403 491 555 629 750 
1 4 9 20 39 61 89 128 176 231 287 357 462 571 663 762 
1 4 9 18 34 60 89 122 169 224 295 366 439 547 660 765 
1 4 12 26 44 62 86 130 198 272 330 382 460 580 712 822

loop_
_iza_sc_VertexSymbols
4.4.4.6.5.6
4.5.5.6.6.10
3.5.6.8.8.8_{2}
3.6_{2}.4.8_{2}.6_{2}.10_{2}
3.10_{2}.4.6.12_{4}.0
5_{2}.6.6.8.6.8

#MMJT_TO_anneal_parms 56 17.061769088 21.298244803 0.158030050 0.155097566 0.172268685 0.244599031 0.301125276 0.177338054 0.374124429 0.459848810 0.170210096 0.435137172 0.404688942 0.069016502 0.308996577 0.444193309 0.041470204 0.437915973 0.324879121 0.174089477 0.168281452 0.105098515 0.154929280 0.100592439 0.146919239 0.213655770 0.237860910 0.123543720 0.281185135 0.195357513 0.279701948 0.391619748 0.161267478 0.338886840 0.294175133 0.212714335 0.374741160 0.479117935 0.439410102 0.414928289 0.142653081 0.348537473 0.508925577 0.109211713 0.509851054 0.055616755 0.331146879 0.366672501 0.052592270 0.352606240 0.480983570 -0.029788365 0.401477198 0.038051696 0.449938448 0.227043145 0.999994864
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 10 
# 16
# 0 26 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 35 1
# 1 0 2
# 1 0 5
# 2 26 2
# 2 0 3
# 2 0 4
# 3 34 3
# 3 0 4
# 3 7 4
# 4 35 4
# 5 15 5
# 5 18 5