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166_5_41184079 Dupes Run TOTOPOL

Structure Data

Name

166_5_41184079

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.17

FD (T/1000 Å³)

21.989

UC volume (Å³)

8185.871

avg. TD₁₀

905

Lattice Parameters

24.532

15.706

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 31 54 85 121 160 200 244 299 366 438 509 584
VS T1	4.4.4.6.6.8
CS T2	1 4 8 16 31 52 78 107 142 187 237 289 345 407 481 568
VS T2	4.4.4.4.8.8_{3}
CS T3	1 4 10 21 36 55 79 110 149 198 246 295 356 425 499 582
VS T3	4.6.4.8_{7}.8_{3}.8_{3}
CS T4	1 4 10 21 37 57 83 114 148 193 247 298 357 433 512 589
VS T4	4.4.6.6.8.10_{4}
CS T5	1 4 10 20 36 57 81 114 154 192 236 294 359 427 504 591
VS T5	4.6.4.8_{4}.6.8_{6}

Topological Spheres data

D_i	D_f	D_sf
8.51	0.92	0.80

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_41184079_bgbmin.cif
# energy = 0.167857
#FD = 21.99 T-atoms/1000 Angstroms^3

_cell_length_a           24.5320
_cell_length_b           24.5320
_cell_length_c           15.7061
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.47961 0.40986 0.03385
O O_11_1 0.44829 0.44829 0.00000
O O_11_2 0.55394 0.44606 0.01466
O O_12_1 0.44619 0.34276 -0.01426
O O_13_1 0.19952 0.27386 0.19960
Si Si2 0.37411 0.29675 0.00882
O O_22_1 0.33568 0.33568 0.00000
O O_23_1 0.34282 0.23946 -0.05943
O O_24_1 0.37801 0.27111 0.10390
Si Si3 0.19762 0.27221 0.09851
O O_33_1 0.12295 0.24589 0.06819
O O_34_1 0.23491 0.23008 0.08042
Si Si4 0.24424 0.18345 0.14903
O O_44_1 0.26659 0.13329 0.11255
O O_45_1 0.17215 0.14023 0.17279
Si Si5 0.11595 0.11454 0.09956
O O_55_1 0.13736 0.13736 0.00000
O O_55_2 0.06767 0.13534 0.13241
O O_55_3 0.07847 0.03924 0.10057

_iza_sc_Energy_eV_TO2 = 0.167857

_iza_sc_FrameworkDensity = 21.989145

_iza_sc_avgTD10 = 903.600

loop_
_iza_sc_CoordinationSequence
1 4 8 16 31 52 78 107 142 187 237 289 345 407 481 568 
1 4 10 21 36 55 79 110 149 198 246 295 356 425 499 582 
1 4 10 20 36 57 81 114 154 192 236 294 359 427 504 591 
1 4 10 21 37 57 83 114 148 193 247 298 357 433 512 589 
1 4 9 17 31 54 85 121 160 200 244 299 366 438 509 584

loop_
_iza_sc_VertexSymbols
4.4.4.4.8.8_{3}
4.6.4.8_{7}.8_{3}.8_{3}
4.6.4.8_{4}.6.8_{6}
4.4.6.6.8.10_{4}
4.4.4.6.6.8

#MMJT_TO_anneal_parms 48 24.531976470 15.706103444 0.479613846 0.409857721 0.033848924 0.374112021 0.296752467 0.008815335 0.197624379 0.272208784 0.098506265 0.244240940 0.183450867 0.149032639 0.115954904 0.114536161 0.099558230 0.448286126 0.446060732 0.014658142 0.446194750 0.342755689 -0.014261401 0.199523940 0.273860398 0.199599789 0.335680316 0.342822135 0.239460287 -0.059427935 0.378008942 0.271109068 0.103895280 0.245893824 0.068188332 0.234909188 0.230075795 0.080415352 0.133294448 0.112546663 0.172148901 0.140229123 0.172793345 0.137361637 0.135335349 0.132410743 0.039235769 0.100571603 0.167856693
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 34 0
# 0 0 1
# 0 20 2
# 1 7 1
# 1 7 2
# 1 20 3
# 2 35 2
# 2 0 3
# 3 37 3
# 3 0 4
# 4 7 4
# 4 35 4
# 4 37 4