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194_4_111116 Dupes Run TOTOPOL

Structure Data

Name

194_4_111116

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.17

FD (T/1000 Å³)

24.661

UC volume (Å³)

2676.306

avg. TD₁₀

927

Lattice Parameters

12.743

19.032

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 18 34 51 72 106 157 200 238 288 345 416 489 554
VS T1	3.3.6.8_{2}.6.8_{2}
CS T2	1 4 10 21 36 55 84 120 161 202 244 303 364 424 507 577
VS T2	3.6.6.6.8.12_{6}
CS T3	1 4 10 21 38 63 90 117 154 201 257 314 373 435 500 574
VS T3	4.6.4.8.6.6
CS T4	1 4 8 16 28 42 68 94 134 196 240 268 326 388 478 546
VS T4	3.3.8_{2}.8_{2}.8_{2}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
4.70	1.10	1.03

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_194_4_111116_bgbmin.cif
# energy = 0.172509
#FD = 24.66 T-atoms/1000 Angstroms^3

_cell_length_a           12.7426
_cell_length_b           12.7426
_cell_length_c           19.0322
_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 0.34531 0.28953 0.06761
O O_11_1 0.38002 0.38002 0.00000
O O_11_2 0.28961 0.14480 0.04548
O O_12_1 0.26112 0.31802 0.11671
O O_14_1 0.45363 0.32235 0.12319
Si Si2 0.32981 0.43468 0.17191
O O_22_1 0.34111 0.38881 0.25000
O O_22_2 0.46317 0.53683 0.14386
O O_22_3 0.24994 0.49988 0.17734
Si Si3 0.16101 0.08050 0.25000
O O_33_1 0.06986 0.13972 0.25000
O O_34_1 0.25885 0.12942 0.18559
Si Si4 0.41321 0.20661 0.17454
O O_44_1 0.48337 0.24168 0.25000

_iza_sc_Energy_eV_TO2 = 0.172509

_iza_sc_FrameworkDensity = 24.660743

_iza_sc_avgTD10 = 925.909

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 84 120 161 202 244 303 364 424 507 577 
1 4 10 21 38 63 90 117 154 201 257 314 373 435 500 574 
1 4 8 16 28 42 68 94 134 196 240 268 326 388 478 546 
1 4 8 18 34 51 72 106 157 200 238 288 345 416 489 554

loop_
_iza_sc_VertexSymbols
3.6.6.6.8.12_{6}
4.6.4.8.6.6
3.3.8_{2}.8_{2}.8_{2}.8_{2}
3.3.6.8_{2}.6.8_{2}

#MMJT_TO_anneal_parms 30 12.742640077 19.032170121 0.345312230 0.289525402 0.067613709 0.329814491 0.434678135 0.171912239 0.080504240 0.206606129 0.174542025 0.380016285 0.144803348 0.045484339 0.261119760 0.318024812 0.116707077 0.453628464 0.322350707 0.123194133 0.341114883 0.388811749 0.536831578 0.143859940 0.499880545 0.177341931 0.139718622 0.129422883 0.185593966 0.241683394 0.172509274
# Graph Descriptor
# 194
# 4
# 0 0 7 16 
# 10
# 0 7 0
# 0 37 0
# 0 0 1
# 0 0 3
# 1 26 1
# 1 34 1
# 1 35 1
# 2 1 2
# 2 0 3
# 3 18 3