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194_6_100121836 Dupes Run TOTOPOL

Structure Data

Name

194_6_100121836

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

21.971

UC volume (Å³)

6554.057

avg. TD₁₀

988

Lattice Parameters

23.300

13.940

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 39 60 90 127 168 217 273 333 395 459 532 612
VS T1	4.4.6.6_{2}.6_{2}.8
CS T2	1 4 10 22 41 66 95 128 172 227 284 339 394 454 525 614
VS T2	4.4.6.8_{3}.8_{2}.8_{3}
CS T3	1 4 9 17 29 47 74 111 156 201 241 285 346 425 508 583
VS T3	4.6.4.6.4.8_{5}
CS T4	1 4 10 20 35 56 85 123 163 205 258 321 390 462 531 600
VS T4	4.4.6.6.8_{3}.8_{4}
CS T5	1 4 10 22 42 69 100 133 169 209 255 314 391 480 567 643
VS T5	4.6.4.8_{2}.6.6
CS T6	1 4 11 24 41 62 91 125 162 210 267 327 391 458 534 621
VS T6	4.8_{4}.6.6_{2}.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
7.55	2.38	1.17

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100121836_bgbmin.cif
# energy = 0.231990
#FD = 21.97 T-atoms/1000 Angstroms^3

_cell_length_a           23.3003
_cell_length_b           23.3003
_cell_length_c           13.9398
_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 0.39579 0.47214 0.00862
O O_11_1 0.44013 0.44013 0.00000
O O_11_2 0.44854 0.55146 0.03258
O O_12_1 0.33038 0.43124 0.08553
O O_13_1 0.37281 0.45133 -0.10110
Si Si2 0.25403 0.38146 0.13570
O O_22_1 0.26225 0.36897 0.25000
O O_22_2 0.20829 0.41659 0.12880
O O_24_1 0.30962 0.21257 -0.07829
Si Si3 0.42275 0.29897 0.13673
O O_33_1 0.42402 0.29581 0.25000
O O_34_1 0.35003 0.24362 0.09862
O O_35_1 0.47910 0.29262 0.09155
Si Si4 0.29083 0.22931 0.02674
O O_44_1 0.29961 0.29961 0.00000
O O_46_1 0.21213 0.17722 0.07615
Si Si5 0.55219 0.33178 0.13536
O O_55_1 0.54967 0.33072 0.25000
O O_55_2 0.59232 0.40768 0.10306
O O_55_3 0.59074 0.29537 0.09865
Si Si6 0.13614 0.13466 0.13589
O O_66_1 0.15002 0.15237 0.25000
O O_66_2 0.07477 0.14953 0.10230
O O_66_3 0.11049 0.05525 0.12437

_iza_sc_Energy_eV_TO2 = 0.231990

_iza_sc_FrameworkDensity = 21.971084

_iza_sc_avgTD10 = 987.167

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 60 90 127 168 217 273 333 395 459 532 612 
1 4 10 22 41 66 95 128 172 227 284 339 394 454 525 614 
1 4 10 20 35 56 85 123 163 205 258 321 390 462 531 600 
1 4 11 24 41 62 91 125 162 210 267 327 391 458 534 621 
1 4 9 17 29 47 74 111 156 201 241 285 346 425 508 583 
1 4 10 22 42 69 100 133 169 209 255 314 391 480 567 643

loop_
_iza_sc_VertexSymbols
4.4.6.6_{2}.6_{2}.8
4.4.6.8_{3}.8_{2}.8_{3}
4.4.6.6.8_{3}.8_{4}
4.8_{4}.6.6_{2}.6.6_{2}
4.6.4.6.4.8_{5}
4.6.4.8_{2}.6.6

#MMJT_TO_anneal_parms 60 23.300329464 13.939790562 0.395786414 0.472138730 0.008619726 0.254032541 0.381456046 0.135697933 0.422748131 0.298972921 0.136731458 0.290825925 0.229305665 0.026741581 0.552190854 0.331778004 0.135356041 0.136140814 0.134662164 0.135893359 0.440126971 0.551455277 0.032575008 0.330384564 0.431237672 0.085532259 0.372811025 0.451331926 -0.101104089 0.262245581 0.368969073 0.416589134 0.128804514 0.309622799 0.212573517 -0.078286851 0.424022885 0.295811667 0.350030912 0.243623399 0.098622867 0.479099497 0.292615767 0.091552067 0.299608421 0.212132852 0.177220668 0.076151825 0.549667762 0.330721370 0.407679037 0.103056421 0.295370793 0.098645550 0.150021445 0.152374917 0.149530774 0.102303978 0.055245846 0.124369565 0.231990300
# 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 35 1
# 1 7 3
# 2 26 2
# 2 0 3
# 2 0 4
# 3 7 3
# 3 0 5
# 4 26 4
# 4 34 4
# 4 37 4
# 5 26 5
# 5 35 5
# 5 37 5