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194_4_103977 Dupes Run TOTOPOL

Structure Data

Name

194_4_103977

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.68

FD (T/1000 Å³)

21.710

UC volume (Å³)

2947.906

avg. TD₁₀

967

Lattice Parameters

11.753

24.644

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 40 66 92 119 155 207 263 309 363 429 495 565
VS T1	4.5.5.8.5.8
CS T2	1 4 11 23 40 63 91 125 163 205 253 308 366 425 495 573
VS T2	4.8.5.6.5.6
CS T3	1 4 10 20 35 58 87 120 158 203 251 299 356 425 497 568
VS T3	4.5.4.6.6.6
CS T4	1 4 9 18 36 66 96 111 141 207 273 312 351 424 500 556
VS T4	4.5.4.5.4.5

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 1.011

data_194_4_103977_bgbmin.cif
# energy = 0.676874
#FD = 21.71 T-atoms/1000 Angstroms^3

_cell_length_a           11.7527
_cell_length_b           11.7527
_cell_length_c           24.6438
_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 0.42624 0.32866 0.00000
O O_11_1 0.27158 0.27158 0.00000
O O_11_2 0.54740 0.45260 0.02851
O O_11_3 0.47572 0.23786 0.00883
O O_12_1 0.33637 0.41180 0.06756
Si Si2 0.38672 0.34075 0.11508
O O_22_1 0.53739 0.46261 0.13474
O O_22_2 0.38280 0.19140 0.10388
O O_24_1 0.27236 0.30653 0.16292
Si Si3 0.33333 0.66667 0.18495
O O_33_1 0.33333 0.66667 0.25000
O O_34_1 0.25905 0.51810 0.16235
Si Si4 0.18624 0.37248 0.18429
O O_44_1 0.18729 0.37458 0.25000

_iza_sc_Energy_eV_TO2 = 0.676874

_iza_sc_FrameworkDensity = 21.710330

_iza_sc_avgTD10 = 966.125

loop_
_iza_sc_CoordinationSequence
1 4 10 20 35 58 87 120 158 203 251 299 356 425 497 568 
1 4 11 23 40 63 91 125 163 205 253 308 366 425 495 573 
1 4 9 18 36 66 96 111 141 207 273 312 351 424 500 556 
1 4 11 22 40 66 92 119 155 207 263 309 363 429 495 565

loop_
_iza_sc_VertexSymbols
4.5.4.6.6.6
4.8.5.6.5.6
4.5.4.5.4.5
4.5.5.8.5.8

#MMJT_TO_anneal_parms 29 11.752688224 24.643845958 0.426239674 0.328662587 0.000000011 0.386723471 0.340751790 0.115084905 0.184948052 0.372478501 0.184293432 0.271578597 0.452600885 0.028506671 0.237859544 0.008834704 0.336368288 0.411796919 0.067561834 0.462605036 0.134742491 0.191401121 0.103875369 0.272360601 0.306534757 0.162917625 0.518101218 0.162353230 0.374578502 0.676873712
# Graph Descriptor
# 194
# 4
# 0 0 3 15 
# 10
# 0 7 0
# 0 34 0
# 0 37 0
# 0 7 1
# 1 34 1
# 1 37 1
# 1 0 3
# 2 15 2
# 2 0 3
# 3 16 3