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194_5_5132342 Dupes Run TOTOPOL

Structure Data

Name

194_5_5132342

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

23.282

UC volume (Å³)

4123.324

avg. TD₁₀

902

Lattice Parameters

14.662

22.149

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 33 56 85 119 159 208 261 319 383 456 541 623
VS T1	3.6.6_{2}.8.6_{2}.8
CS T2	1 4 9 16 27 46 69 95 125 162 205 254 319 397 473 539
VS T2	3.6.6.6_{2}.6.6_{2}
CS T3	1 4 10 20 35 56 82 114 154 203 259 315 369 430 509 602
VS T3	4.6.4.8_{3}.12_{2}.0
CS T4	1 4 8 19 33 50 72 103 141 186 235 297 359 421 493 569
VS T4	3.6.3.8_{2}.6_{2}.0
CS T5	1 4 9 18 33 55 84 120 163 211 262 317 382 456 530 601
VS T5	4.6.4.8.4.8_{2}

Topological Spheres data

D_i	D_f	D_sf
5.33	1.07	1.07

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_5132342_bgbmin.cif
# energy = 0.191242
#FD = 23.28 T-atoms/1000 Angstroms^3

_cell_length_a           14.6615
_cell_length_b           14.6615
_cell_length_c           22.1493
_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 0.40017 0.41136 0.07329
O O_11_1 0.40619 0.40619 0.00000
O O_11_2 0.46017 0.53983 0.08841
O O_12_1 0.27386 0.33314 0.08777
O O_13_1 0.45391 0.35696 0.11836
Si Si2 0.19893 0.20175 0.07188
O O_22_1 0.19115 0.19115 0.00000
O O_22_2 0.08025 0.16050 0.09753
O O_22_3 0.24213 0.12107 0.09308
Si Si3 0.39666 0.34414 0.18768
O O_33_1 0.46180 0.34789 0.25000
O O_34_1 0.37329 0.43873 0.19193
O O_35_1 0.28089 0.23955 0.19188
Si Si4 0.33902 0.47965 0.25000
O O_44_1 0.39508 0.60492 0.25000
O O_44_2 0.21590 0.43179 0.25000
Si Si5 0.20365 0.19631 0.25000
O O_55_1 0.11645 0.23290 0.25000
O O_55_2 0.14064 0.07032 0.25000

_iza_sc_Energy_eV_TO2 = 0.191242

_iza_sc_FrameworkDensity = 23.282130

_iza_sc_avgTD10 = 901.500

loop_
_iza_sc_CoordinationSequence
1 4 10 20 35 56 82 114 154 203 259 315 369 430 509 602 
1 4 9 18 33 55 84 120 163 211 262 317 382 456 530 601 
1 4 8 19 33 50 72 103 141 186 235 297 359 421 493 569 
1 4 9 16 27 46 69 95 125 162 205 254 319 397 473 539 
1 4 9 18 33 56 85 119 159 208 261 319 383 456 541 623

loop_
_iza_sc_VertexSymbols
4.6.4.8_{3}.12_{2}.0
4.6.4.8.4.8_{2}
3.6.3.8_{2}.6_{2}.0
3.6.6.6_{2}.6.6_{2}
3.6.6_{2}.8.6_{2}.8

#MMJT_TO_anneal_parms 41 14.661518006 22.149300823 0.400166464 0.411357203 0.073291180 0.198928301 0.201745959 0.071882369 0.396657960 0.344137235 0.187677640 0.339024456 0.479653693 0.203654743 0.196306254 0.406194539 0.539833283 0.088407547 0.273859580 0.333140565 0.087766701 0.453911516 0.356963701 0.118359633 0.191147397 0.160504434 0.097525068 0.121065052 0.093080590 0.461804030 0.347893194 0.373289481 0.438733761 0.191932906 0.280890113 0.239551064 0.191884753 0.604924377 0.431790107 0.232900790 0.070321409 0.191241932
# Graph Descriptor
# 194
# 5
# 0 0 0 10 10 
# 14
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 7 1
# 1 35 1
# 1 37 1
# 2 26 2
# 2 0 3
# 2 0 4
# 3 15 3
# 3 16 3
# 4 16 4
# 4 18 4