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194_6_102731939 Dupes Run TOTOPOL

Structure Data

Name

194_6_102731939

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

19.944

UC volume (Å³)

7220.110

avg. TD₁₀

836

Lattice Parameters

13.581

45.203

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 35 57 83 107 130 163 215 278 335 379 422 483
VS T1	4.4.6.6.6.8
CS T2	1 4 9 19 36 55 72 93 127 171 216 262 311 366 433 502
VS T2	4.4.4.6.6_{2}.8
CS T3	1 4 8 16 33 53 68 88 126 172 213 253 300 360 435 512
VS T3	4.4.4.6_{2}.4.8_{7}
CS T4	1 4 11 22 34 50 75 109 144 173 204 249 311 382 450 513
VS T4	4.6.6.8_{7}.8_{4}.8_{6}
CS T5	1 4 9 17 31 55 88 122 152 183 225 278 328 365 399 455
VS T5	4.4.4.6.6.8
CS T6	1 4 10 21 36 54 78 111 152 193 228 262 306 368 439 502
VS T6	4.8.4.8.6.6

Topological Spheres data

D_i	D_f	D_sf
7.66	3.99	1.47

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102731939_bgbmin.cif
# energy = 0.252717
#FD = 19.94 T-atoms/1000 Angstroms^3

_cell_length_a           13.5808
_cell_length_b           13.5808
_cell_length_c           45.2025
_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 0.45911 0.33424 0.00000
O O_11_1 0.41391 0.41391 0.00000
O O_11_2 0.58629 0.41371 0.01552
O O_12_1 0.33930 0.25888 0.01901
O O_13_1 0.32634 0.46244 0.03606
Si Si2 0.22949 0.22157 0.04195
O O_22_1 0.12351 0.24702 0.03258
O O_22_2 0.17454 0.08727 0.04929
O O_23_1 0.29858 0.29363 0.07053
Si Si3 0.36807 0.43072 0.06670
O O_33_1 0.50768 0.49232 0.06647
O O_34_1 0.33250 0.47309 0.09555
Si Si4 0.33242 0.45242 0.13101
O O_44_1 0.45911 0.54089 0.14357
O O_44_2 0.23976 0.47952 0.14592
O O_45_1 0.29627 0.31906 0.13839
Si Si5 0.23650 0.23963 0.16788
O O_55_1 0.10235 0.20471 0.16895
O O_55_2 0.24826 0.12413 0.16742
O O_56_1 0.30252 0.31977 0.19665
Si Si6 0.33276 0.43645 0.21506
O O_66_1 0.33417 0.41117 0.25000
O O_66_2 0.45757 0.54243 0.20575
O O_66_3 0.23491 0.46981 0.20891

_iza_sc_Energy_eV_TO2 = 0.252717

_iza_sc_FrameworkDensity = 19.944316

_iza_sc_avgTD10 = 835.333

loop_
_iza_sc_CoordinationSequence
1 4 8 16 33 53 68 88 126 172 213 253 300 360 435 512 
1 4 11 22 34 50 75 109 144 173 204 249 311 382 450 513 
1 4 9 19 36 55 72 93 127 171 216 262 311 366 433 502 
1 4 10 20 35 57 83 107 130 163 215 278 335 379 422 483 
1 4 10 21 36 54 78 111 152 193 228 262 306 368 439 502 
1 4 9 17 31 55 88 122 152 183 225 278 328 365 399 455

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.8_{7}
4.6.6.8_{7}.8_{4}.8_{6}
4.4.4.6.6_{2}.8
4.4.6.6.6.8
4.8.4.8.6.6
4.4.4.6.6.8

#MMJT_TO_anneal_parms 61 13.580796689 45.202474550 0.459112411 0.334235448 0.000000154 0.229487155 0.221574398 0.041954858 0.368071147 0.430718637 0.066699655 0.332422187 0.452420829 0.131010046 0.236497544 0.239633655 0.167883590 0.332759236 0.436454273 0.215063845 0.413910933 0.413712424 0.015519674 0.339295428 0.258877748 0.019009600 0.326340020 0.462439306 0.036055341 0.247020932 0.032584017 0.087271607 0.049285724 0.298583111 0.293634755 0.070525240 0.492316028 0.066474541 0.332499353 0.473090340 0.095553431 0.540885121 0.143574340 0.479522437 0.145919946 0.296266947 0.319061194 0.138387334 0.204709373 0.168946512 0.124127514 0.167422861 0.302519401 0.319771028 0.196647474 0.334168639 0.411170380 0.542427024 0.205751202 0.469814415 0.208907031 0.252717029
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 37 1
# 1 0 2
# 2 34 2
# 2 0 3
# 3 34 3
# 3 35 3
# 3 0 4
# 4 35 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 35 5