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194_5_3802720 Dupes Run TOTOPOL

Structure Data

Name

194_5_3802720

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

19.440

UC volume (Å³)

5555.495

avg. TD₁₀

856

Lattice Parameters

20.453

15.335

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 28 49 77 107 135 165 206 261 325 387 446 511
VS T1	4.4.4.6.6.6
CS T2	1 4 11 22 37 60 85 109 142 187 237 291 352 412 469 535
VS T2	4.6.5.6.6.6_{2}
CS T3	1 4 11 22 36 56 79 110 149 192 244 298 350 407 471 535
VS T3	4.6_{2}.5.6_{2}.6.10
CS T4	1 4 10 19 32 48 70 99 134 178 230 288 346 399 450 511
VS T4	4.6_{2}.4.6_{2}.5.6
CS T5	1 4 10 21 35 50 73 108 145 178 216 264 322 397 479 548
VS T5	4.6.4.6_{2}.8_{2}.10

Topological Spheres data

D_i	D_f	D_sf
9.45	1.01	1.01

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_3802720_bgbmin.cif
# energy = 0.228461
#FD = 19.44 T-atoms/1000 Angstroms^3

_cell_length_a           20.4532
_cell_length_b           20.4532
_cell_length_c           15.3345
_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 0.40258 0.45547 0.08658
O O_11_1 0.41410 0.41410 0.00000
O O_11_2 0.48584 0.51416 0.13194
O O_12_1 0.36585 0.50579 0.06562
O O_13_1 0.33275 0.39483 0.15033
Si Si2 0.33745 0.53242 0.15395
O O_22_1 0.35800 0.51087 0.25000
O O_22_2 0.37709 0.62291 0.14983
O O_22_3 0.24776 0.49551 0.14788
Si Si3 0.24260 0.32414 0.15079
O O_33_1 0.22817 0.29134 0.25000
O O_33_2 0.17074 0.34149 0.12582
O O_34_1 0.25163 0.26516 0.08318
Si Si4 0.21284 0.17400 0.07340
O O_44_1 0.14689 0.14689 0.00000
O O_44_2 0.26366 0.13183 0.05743
O O_45_1 0.18132 0.15381 0.16396
Si Si5 0.13228 0.13017 0.25000
O O_55_1 0.08614 0.17228 0.25000
O O_55_2 0.08212 0.04106 0.25000

_iza_sc_Energy_eV_TO2 = 0.228461

_iza_sc_FrameworkDensity = 19.440172

_iza_sc_avgTD10 = 855.444

loop_
_iza_sc_CoordinationSequence
1 4 10 21 35 50 73 108 145 178 216 264 322 397 479 548 
1 4 9 16 28 49 77 107 135 165 206 261 325 387 446 511 
1 4 11 22 37 60 85 109 142 187 237 291 352 412 469 535 
1 4 11 22 36 56 79 110 149 192 244 298 350 407 471 535 
1 4 10 19 32 48 70 99 134 178 230 288 346 399 450 511

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.8_{2}.10
4.4.4.6.6.6
4.6.5.6.6.6_{2}
4.6_{2}.5.6_{2}.6.10
4.6_{2}.4.6_{2}.5.6

#MMJT_TO_anneal_parms 46 20.453241657 15.334467972 0.402584935 0.455469240 0.086578934 0.337445365 0.532417716 0.153953736 0.242604026 0.324137555 0.150790853 0.212843132 0.173998918 0.073398955 0.132278030 0.130166738 0.414097069 0.514161400 0.131939336 0.365847313 0.505793829 0.065622143 0.332748051 0.394825447 0.150325939 0.358002572 0.510873234 0.622908305 0.149829642 0.495513648 0.147881285 0.228173058 0.291341599 0.341488406 0.125816207 0.251627446 0.265156221 0.083182083 0.146890500 0.131831780 0.057427666 0.181322849 0.153814232 0.163963095 0.172284931 0.041061158 0.228461489
# Graph Descriptor
# 194
# 5
# 0 0 0 0 10 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 26 1
# 1 34 1
# 1 35 1
# 2 26 2
# 2 35 2
# 2 0 3
# 3 7 3
# 3 37 3
# 3 0 4
# 4 16 4
# 4 18 4