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194_6_103489355 Dupes Run TOTOPOL

Structure Data

Name

194_6_103489355

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.32

FD (T/1000 Å³)

20.709

UC volume (Å³)

6953.412

avg. TD₁₀

919

Lattice Parameters

19.611

20.877

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 37 60 90 122 160 205 250 299 365 441 516 592
VS T1	4.6_{2}.5.6.6_{2}.8
CS T2	1 4 10 20 33 50 77 112 147 189 242 298 359 429 504 577
VS T2	4.5_{2}.4.6.12.0
CS T3	1 4 11 24 41 62 91 127 163 204 261 322 375 434 508 586
VS T3	4.5.6.6.8.8_{2}
CS T4	1 4 10 19 31 50 78 111 147 188 237 296 355 417 492 575
VS T4	4.5.4.6_{2}.5.8_{2}
CS T5	1 4 10 18 30 48 73 104 139 183 235 289 342 396 466 547
VS T5	4.5.4.6.5.12
CS T6	1 4 11 22 36 59 87 117 157 204 254 307 367 435 499 568
VS T6	4.5.5.8_{2}.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103489355_bgbmin.cif
# energy = 0.315649
#FD = 20.71 T-atoms/1000 Angstroms^3

_cell_length_a           19.6109
_cell_length_b           19.6109
_cell_length_c           20.8772
_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 0.38802 0.46594 0.00000
O O_11_1 0.38734 0.38734 0.00000
O O_11_2 0.46504 0.53496 0.03278
O O_12_1 0.30978 0.45087 0.03324
O O_13_1 0.39276 0.47005 -0.07799
Si Si2 0.25136 0.36798 0.06896
O O_22_1 0.17216 0.34431 0.03591
O O_24_1 0.24820 0.36711 0.14679
O O_25_1 0.25595 0.29636 0.05181
Si Si3 0.43892 0.41706 0.14364
O O_33_1 0.52255 0.47745 0.18230
O O_34_1 0.38778 0.46970 0.13966
O O_36_1 0.37629 0.32718 0.17513
Si Si4 0.29971 0.45163 0.17295
O O_44_1 0.30512 0.44868 0.25000
O O_44_2 0.24850 0.49701 0.15226
Si Si5 0.18581 0.21210 0.06866
O O_55_1 0.16403 0.16403 0.00000
O O_55_2 0.10591 0.21181 0.09604
O O_56_1 0.23236 0.19060 0.12489
Si Si6 0.30855 0.22818 0.17856
O O_66_1 0.27049 0.21166 0.25000
O O_66_2 0.35245 0.17623 0.17139

_iza_sc_Energy_eV_TO2 = 0.315649

_iza_sc_FrameworkDensity = 20.709404

_iza_sc_avgTD10 = 918.167

loop_
_iza_sc_CoordinationSequence
1 4 10 18 30 48 73 104 139 183 235 289 342 396 466 547 
1 4 10 19 31 50 78 111 147 188 237 296 355 417 492 575 
1 4 11 22 36 59 87 117 157 204 254 307 367 435 499 568 
1 4 10 20 33 50 77 112 147 189 242 298 359 429 504 577 
1 4 11 22 37 60 90 122 160 205 250 299 365 441 516 592 
1 4 11 24 41 62 91 127 163 204 261 322 375 434 508 586

loop_
_iza_sc_VertexSymbols
4.5.4.6.5.12
4.5.4.6_{2}.5.8_{2}
4.5.5.8_{2}.6.8_{2}
4.5_{2}.4.6.12.0
4.6_{2}.5.6.6_{2}.8
4.5.6.6.8.8_{2}

#MMJT_TO_anneal_parms 59 19.610851938 20.877155816 0.388018136 0.465942267 0.000000203 0.251360246 0.367978670 0.068964386 0.438924596 0.417061880 0.143639499 0.299705504 0.451634042 0.172952618 0.185805278 0.212100799 0.068663641 0.308547009 0.228183481 0.178559618 0.387338481 0.534956758 0.032777719 0.309780250 0.450872782 0.033241726 0.392763645 0.470049392 -0.077994489 0.344311117 0.035907000 0.248203993 0.367108363 0.146790573 0.255945875 0.296356850 0.051809211 0.477447193 0.182302998 0.387784448 0.469702880 0.139664182 0.376285753 0.327177023 0.175128945 0.305115653 0.448679918 0.497005503 0.152258080 0.164029035 0.211814846 0.096039667 0.232362474 0.190600467 0.124885586 0.270490604 0.211658412 0.176225350 0.171385151 0.315648761
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 3
# 1 0 4
# 2 34 2
# 2 0 3
# 2 0 5
# 3 26 3
# 3 35 3
# 4 7 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 37 5