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194_6_103244167 Dupes Run TOTOPOL

Structure Data

Name

194_6_103244167

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.47

FD (T/1000 Å³)

17.098

UC volume (Å³)

8422.178

avg. TD₁₀

718

Lattice Parameters

24.151

16.673

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 47 73 100 124 155 200 252 296 332 383 458
VS T1	4.8.4.8.4.10_{6}
CS T2	1 4 10 18 28 42 56 73 101 137 176 218 270 333 393 440
VS T2	4.4.6.6.6.10_{7}
CS T3	1 4 8 15 29 49 73 101 134 172 211 247 285 338 413 496
VS T3	4.4.4.8.4.12
CS T4	1 4 8 16 30 44 59 83 118 154 188 226 274 333 394 447
VS T4	4.4.4.6.4.10_{4}
CS T5	1 4 9 16 28 48 70 96 133 168 198 236 287 345 396 448
VS T5	4.6.4.8.4.12_{11}
CS T6	1 4 9 17 29 44 60 76 94 122 169 230 288 337 388 448
VS T6	4.4.4.6.6.10_{9}

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_103244167_bgbmin.cif
# energy = 0.470441
#FD = 17.10 T-atoms/1000 Angstroms^3

_cell_length_a           24.1512
_cell_length_b           24.1512
_cell_length_c           16.6731
_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 0.39791 0.46841 0.00004
O O_11_1 0.41138 0.41138 0.00000
O O_11_2 0.46301 0.53699 -0.00448
O O_12_1 0.33704 0.47352 0.04269
O O_13_1 0.37704 0.43643 -0.09422
Si Si2 0.27358 0.41075 0.06721
O O_22_1 0.20954 0.41909 0.09815
O O_23_1 0.31176 0.37969 0.12760
O O_24_1 0.25235 0.37606 -0.01882
Si Si3 0.36854 0.35542 0.15255
O O_33_1 0.38638 0.37056 0.25000
O O_34_1 0.32517 0.27686 0.14455
Si Si4 0.31661 0.25733 0.04966
O O_44_1 0.30871 0.30871 0.00000
O O_45_1 0.19335 0.25704 -0.02127
Si Si5 0.15790 0.20005 0.04210
O O_55_1 0.13151 0.13151 0.00000
O O_55_2 0.10804 0.21609 0.07054
O O_56_1 0.18291 0.19703 0.13002
Si Si6 0.12479 0.12410 0.15652
O O_66_1 0.12385 0.12246 0.25000
O O_66_2 0.05200 0.10400 0.12936
O O_66_3 0.14190 0.07095 0.12731

_iza_sc_Energy_eV_TO2 = 0.470441

_iza_sc_FrameworkDensity = 17.097710

_iza_sc_avgTD10 = 717.167

loop_
_iza_sc_CoordinationSequence
1 4 8 15 29 49 73 101 134 172 211 247 285 338 413 496 
1 4 9 16 28 48 70 96 133 168 198 236 287 345 396 448 
1 4 9 17 29 47 73 100 124 155 200 252 296 332 383 458 
1 4 8 16 30 44 59 83 118 154 188 226 274 333 394 447 
1 4 10 18 28 42 56 73 101 137 176 218 270 333 393 440 
1 4 9 17 29 44 60 76 94 122 169 230 288 337 388 448

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.12
4.6.4.8.4.12_{11}
4.8.4.8.4.10_{6}
4.4.4.6.4.10_{4}
4.4.6.6.6.10_{7}
4.4.4.6.6.10_{9}

#MMJT_TO_anneal_parms 58 24.151183852 16.673127663 0.397911242 0.468412074 0.000039564 0.273582690 0.410752381 0.067214148 0.368544119 0.355420068 0.152545385 0.316612217 0.257326120 0.049656921 0.157903844 0.200046131 0.042101063 0.124785265 0.124099486 0.156523096 0.411376764 0.536989623 -0.004479054 0.337044671 0.473517357 0.042688958 0.377036626 0.436425299 -0.094216073 0.419088897 0.098152810 0.311763938 0.379693391 0.127603230 0.252352124 0.376060644 -0.018819823 0.386380289 0.370560320 0.325169042 0.276856223 0.144550074 0.308712415 0.193349114 0.257043883 -0.021273727 0.131505100 0.216087029 0.070539245 0.182906763 0.197031426 0.130020457 0.123845120 0.122463856 0.104000282 0.129362557 0.070949377 0.127314291 0.470441350
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 2
# 1 7 3
# 2 26 2
# 2 0 3
# 3 7 3
# 3 7 4
# 4 7 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5