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194_6_102074677 Dupes Run TOTOPOL

Structure Data

Name

194_6_102074677

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

17.845

UC volume (Å³)

8069.375

avg. TD₁₀

770

Lattice Parameters

19.794

23.782

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 17 26 44 69 100 131 162 197 234 286 344 402 474
VS T1	4.4.5.12_{5}.6.6_{2}
CS T2	1 4 10 18 31 52 72 93 123 162 203 243 293 348 400 459
VS T2	4.5.4.8.6_{2}.0
CS T3	1 4 10 20 34 51 71 98 134 174 211 249 295 347 403 467
VS T3	4.6.4.8.5.6
CS T4	1 4 10 21 37 54 72 97 127 161 208 262 307 348 401 465
VS T4	4.5.4.8.6.8
CS T5	1 4 10 18 27 41 65 98 132 165 203 244 286 339 404 472
VS T5	4.6.4.6_{3}.5.6
CS T6	1 4 8 15 27 43 64 91 121 152 191 231 273 331 401 459
VS T6	4.4.4.6.4.6_{2}

Topological Spheres data

D_i	D_f	D_sf
9.51	4.09	3.90

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102074677_bgbmin.cif
# energy = 0.266916
#FD = 17.85 T-atoms/1000 Angstroms^3

_cell_length_a           19.7939
_cell_length_b           19.7939
_cell_length_c           23.7819
_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 0.46312 0.39384 0.04655
O O_11_1 0.43141 0.43141 0.00000
O O_11_2 0.55586 0.44414 0.05064
O O_12_1 0.42744 0.39056 0.10822
O O_13_1 0.44426 0.30901 0.02589
Si Si2 0.39720 0.44683 0.13239
O O_22_1 0.47184 0.52816 0.15820
O O_23_1 0.36039 0.46834 0.08008
O O_24_1 0.32481 0.39415 0.17667
Si Si3 0.28477 0.42951 0.03944
O O_33_1 0.23523 0.47047 0.05455
O O_35_1 0.33634 0.23265 -0.04622
Si Si4 0.23528 0.31551 0.18402
O O_44_1 0.22222 0.29248 0.25000
O O_44_2 0.16792 0.33583 0.16474
O O_46_1 0.22393 0.23723 0.14876
Si Si5 0.26654 0.20019 0.00000
O O_55_1 0.29030 0.29030 0.00000
O O_55_2 0.28415 0.14207 0.04100
O O_56_1 0.16154 0.19459 0.04737
Si Si6 0.15619 0.16226 0.11142
O O_66_1 0.07011 0.14022 0.13537
O O_66_2 0.16579 0.08290 0.11389

_iza_sc_Energy_eV_TO2 = 0.266916

_iza_sc_FrameworkDensity = 17.845205

_iza_sc_avgTD10 = 768.500

loop_
_iza_sc_CoordinationSequence
1 4 8 15 27 43 64 91 121 152 191 231 273 331 401 459 
1 4 10 18 31 52 72 93 123 162 203 243 293 348 400 459 
1 4 10 17 26 44 69 100 131 162 197 234 286 344 402 474 
1 4 10 21 37 54 72 97 127 161 208 262 307 348 401 465 
1 4 10 18 27 41 65 98 132 165 203 244 286 339 404 472 
1 4 10 20 34 51 71 98 134 174 211 249 295 347 403 467

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.6_{2}
4.5.4.8.6_{2}.0
4.4.5.12_{5}.6.6_{2}
4.5.4.8.6.8
4.6.4.6_{3}.5.6
4.6.4.8.5.6

#MMJT_TO_anneal_parms 59 19.793932844 23.781877322 0.463122894 0.393842530 0.046551020 0.397199842 0.446829573 0.132391961 0.284773684 0.429510736 0.039443340 0.235276980 0.315512686 0.184024402 0.266535664 0.200189263 0.000000539 0.156192100 0.162257537 0.111420307 0.431405100 0.444144076 0.050639438 0.427442769 0.390555731 0.108220513 0.444257282 0.309014236 0.025890325 0.528164511 0.158203903 0.360387951 0.468344822 0.080084628 0.324813145 0.394149583 0.176671632 0.470469676 0.054551033 0.336336239 0.232651184 -0.046220163 0.222217643 0.292476618 0.335833964 0.164739016 0.223925457 0.237227159 0.148760448 0.290297294 0.142072857 0.041001053 0.161544942 0.194588051 0.047370394 0.140215129 0.135372480 0.082895279 0.113890212 0.266915636
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 2
# 1 0 3
# 2 35 2
# 2 7 4
# 3 26 3
# 3 35 3
# 3 0 5
# 4 7 4
# 4 37 4
# 4 7 5
# 5 35 5
# 5 37 5