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194_6_100373382 Dupes Run TOTOPOL

Structure Data

Name

194_6_100373382

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

15.190

UC volume (Å³)

9479.988

avg. TD₁₀

642

Lattice Parameters

27.477

14.499

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 15 25 39 53 79 108 137 166 213 255 299 354 412
VS T1	4.5.4.5.5.12_{2}
CS T2	1 4 10 17 26 40 57 76 104 136 171 217 255 288 342 401
VS T2	4.5.4.6.5_{2}.8
CS T3	1 4 10 18 26 38 57 81 106 140 179 214 261 316 364 409
VS T3	4.5_{2}.4.8_{2}.5.12_{4}
CS T4	1 4 9 17 28 38 54 79 102 135 177 211 248 294 341 396
VS T4	4.5.4.8.4.8
CS T5	1 4 9 16 24 37 59 78 95 130 178 219 253 295 351 419
VS T5	4.4.4.6.6.16
CS T6	1 4 10 16 24 40 56 73 102 138 171 205 245 287 339 404
VS T6	4.5.4.6.5_{2}.8

Topological Spheres data

D_i	D_f	D_sf
10.26	8.91	3.45

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100373382_bgbmin.cif
# energy = 0.241760
#FD = 15.19 T-atoms/1000 Angstroms^3

_cell_length_a           27.4773
_cell_length_b           27.4773
_cell_length_c           14.4987
_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 0.41380 0.48200 0.00962
O O_11_1 0.45200 0.45200 0.00000
O O_11_2 0.45470 0.54530 0.05170
O O_12_1 0.36254 0.43983 0.07866
O O_13_1 0.38505 0.48696 -0.08839
Si Si2 0.35788 0.39412 0.15546
O O_22_1 0.36815 0.42660 0.25000
O O_23_1 0.40330 0.37789 0.14255
O O_24_1 0.30217 0.33287 0.16121
Si Si3 0.42888 0.33855 0.13810
O O_33_1 0.43383 0.32138 0.25000
O O_35_1 0.28878 0.39531 -0.05762
Si Si4 0.26050 0.28711 0.09311
O O_44_1 0.29457 0.29457 0.00000
O O_45_1 0.22090 0.31175 0.07993
O O_46_1 0.22824 0.21899 0.12785
Si Si5 0.22960 0.35552 0.00000
O O_55_1 0.19322 0.38644 0.01761
O O_56_1 0.20353 0.31278 -0.08369
Si Si6 0.25771 0.17921 0.14565
O O_66_1 0.27972 0.18987 0.25000
O O_66_2 0.22047 0.11024 0.12793

_iza_sc_Energy_eV_TO2 = 0.241760

_iza_sc_FrameworkDensity = 15.189942

_iza_sc_avgTD10 = 641.500

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 38 54 79 102 135 177 211 248 294 341 396 
1 4 10 16 24 40 56 73 102 138 171 205 245 287 339 404 
1 4 10 17 26 40 57 76 104 136 171 217 255 288 342 401 
1 4 10 15 25 39 53 79 108 137 166 213 255 299 354 412 
1 4 10 18 26 38 57 81 106 140 179 214 261 316 364 409 
1 4 9 16 24 37 59 78 95 130 178 219 253 295 351 419

loop_
_iza_sc_VertexSymbols
4.5.4.8.4.8
4.5.4.6.5_{2}.8
4.5.4.6.5_{2}.8
4.5.4.5.5.12_{2}
4.5_{2}.4.8_{2}.5.12_{4}
4.4.4.6.6.16

#MMJT_TO_anneal_parms 58 27.477274072 14.498679925 0.413796048 0.481997596 0.009623464 0.357876626 0.394117659 0.155458291 0.428876278 0.338548491 0.138096720 0.260500768 0.287105903 0.093105776 0.229595536 0.355524647 0.000000098 0.257709015 0.179208919 0.145651507 0.452003957 0.545298493 0.051702354 0.362537855 0.439833114 0.078664638 0.385046625 0.486964692 -0.088390544 0.368147966 0.426597417 0.403303266 0.377894497 0.142552852 0.302173583 0.332869416 0.161206074 0.433827028 0.321381392 0.288780349 0.395305870 -0.057617739 0.294567941 0.220897644 0.311752433 0.079930186 0.228241036 0.218990981 0.127845542 0.386439697 0.017610433 0.203527247 0.312782460 -0.083685350 0.279720784 0.189865617 0.110236446 0.127929999 0.241759945
# 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 26 2
# 2 7 4
# 3 7 3
# 3 0 4
# 3 0 5
# 4 35 4
# 4 7 5
# 5 26 5
# 5 37 5