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194_6_100605171 Dupes Run TOTOPOL

Structure Data

Name

194_6_100605171

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

20.753

UC volume (Å³)

6938.889

avg. TD₁₀

936

Lattice Parameters

19.115

21.928

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 40 63 90 123 157 198 250 309 377 452 527 609
VS T1	4.5.4.8.5.8
CS T2	1 4 11 23 38 59 87 119 159 208 264 321 379 440 501 573
VS T2	4.8_{2}.5.8_{3}.6.8
CS T3	1 4 10 21 37 57 82 118 169 229 288 338 380 426 491 582
VS T3	4.6.4.8_{2}.6.8
CS T4	1 4 8 13 23 40 64 94 133 185 246 309 366 414 459 519
VS T4	4.4.4.4.6.8
CS T5	1 4 9 18 33 53 81 120 162 199 238 291 356 430 514 597
VS T5	4.4.4.5.6.8
CS T6	1 4 10 20 36 60 90 123 158 195 238 293 364 449 536 614
VS T6	4.4.5.6.8.8

Topological Spheres data

D_i	D_f	D_sf
7.62	2.24	1.58

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100605171_bgbmin.cif
# energy = 0.246319
#FD = 20.75 T-atoms/1000 Angstroms^3

_cell_length_a           19.1153
_cell_length_b           19.1153
_cell_length_c           21.9279
_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 0.45135 0.37675 0.04799
O O_11_1 0.39996 0.39996 0.00000
O O_11_2 0.54089 0.45911 0.06104
O O_12_1 0.40087 0.32952 0.11643
O O_13_1 0.46155 0.31155 0.00590
Si Si2 0.34846 0.31104 0.18564
O O_22_1 0.39853 0.31988 0.25000
O O_24_1 0.32515 0.37756 0.18852
O O_25_1 0.26003 0.22539 0.19129
Si Si3 0.33003 0.51829 0.05449
O O_33_1 0.42477 0.57523 0.05511
O O_33_2 0.28509 0.57019 0.04679
O O_34_1 0.30863 0.47584 0.12156
Si Si4 0.28424 0.43009 0.18724
O O_44_1 0.31332 0.48573 0.25000
O O_44_2 0.18675 0.37350 0.18812
Si Si5 0.16477 0.16697 0.17200
O O_55_1 0.09162 0.18324 0.19484
O O_55_2 0.13956 0.06978 0.17520
O O_56_1 0.17534 0.20410 0.10854
Si Si6 0.15329 0.15387 0.05365
O O_66_1 0.20919 0.20919 0.00000
O O_66_2 0.05640 0.11280 0.04327
O O_66_3 0.18220 0.09110 0.06449

_iza_sc_Energy_eV_TO2 = 0.246319

_iza_sc_FrameworkDensity = 20.752663

_iza_sc_avgTD10 = 935.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 63 90 123 157 198 250 309 377 452 527 609 
1 4 11 23 38 59 87 119 159 208 264 321 379 440 501 573 
1 4 10 20 36 60 90 123 158 195 238 293 364 449 536 614 
1 4 9 18 33 53 81 120 162 199 238 291 356 430 514 597 
1 4 10 21 37 57 82 118 169 229 288 338 380 426 491 582 
1 4 8 13 23 40 64 94 133 185 246 309 366 414 459 519

loop_
_iza_sc_VertexSymbols
4.5.4.8.5.8
4.8_{2}.5.8_{3}.6.8
4.4.5.6.8.8
4.4.4.5.6.8
4.6.4.8_{2}.6.8
4.4.4.4.6.8

#MMJT_TO_anneal_parms 60 19.115289331 21.927861427 0.451353922 0.376745469 0.047992345 0.348460355 0.311038739 0.185639430 0.330032555 0.518290275 0.054485047 0.284237715 0.430085709 0.187238413 0.164771182 0.166968438 0.172001607 0.153291238 0.153868239 0.053654313 0.399961485 0.459105330 0.061038499 0.400874168 0.329521860 0.116430899 0.461554773 0.311550273 0.005902686 0.398529683 0.319878650 0.325153025 0.377564433 0.188518498 0.260032428 0.225391401 0.191285161 0.575226849 0.055107943 0.570188151 0.046788636 0.308631662 0.475839966 0.121561771 0.313320950 0.485730340 0.373496822 0.188118068 0.183242880 0.194843054 0.069780325 0.175199288 0.175344668 0.204095362 0.108537016 0.209188064 0.112802056 0.043273338 0.091099009 0.064489160 0.246318855
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 34 2
# 2 35 2
# 2 0 3
# 3 26 3
# 3 35 3
# 4 35 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5