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191_4_10818p Dupes Run TOTOPOL

Structure Data

Name

191_4_10818p

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

17.495

UC volume (Å³)

4115.442

avg. TD₁₀

786

Lattice Parameters

17.446

15.613

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464
VS T1	4.6.4.6.6.6
CS T2	1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440
VS T2	4.6.4.6.6.12

Topological Spheres data

D_i	D_f	D_sf
8.64	7.17	1.93

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by the TO_anneal program

data_191_4_10818p_bgbmin.cif
# energy = 0.025365
#FD = 17.50 T-atoms/1000 Angstroms^3

_cell_length_a           17.4461
_cell_length_b           17.4461
_cell_length_c           15.6131
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M   'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.48959 0.15870 0.17101
O O_11_1 0.56883 0.13767 0.18861
O O_11_2 0.52952 0.26476 0.16309
O O_12_1 0.41963 0.12033 0.24888
O O_13_1 0.43872 0.11083 0.08351
Si Si2 0.37003 0.09779 0.34025
O O_22_1 0.34094 0.17047 0.36245
O O_22_2 0.28283 0.00000 0.33559
O O_24_1 0.43501 0.09749 0.41429
Si Si3 0.37926 0.09978 0.00000
O O_33_1 0.29297 0.00000 0.00000
O O_33_2 0.34903 0.17452 0.00000
Si Si4 0.48525 0.15131 0.50000
O O_44_1 0.58536 0.17072 0.50000
O O_44_2 0.48765 0.24383 0.50000

_iza_sc_Energy_eV_TO2 = 0.025365

_iza_sc_FrameworkDensity = 17.495032

_iza_sc_avgTD10 = 785.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464 
1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440 
1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440 
1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.6.4.6.6.12
4.6.4.6.6.12
4.6.4.6.6.6

#MMJT_TO_anneal_parms 33 17.446114716 15.613118987 0.489592815 0.158696848 0.171005495 0.370027390 0.097792986 0.340250098 0.379261058 0.099783557 0.485246721 0.151310012 0.137669264 0.188610492 0.264759075 0.163089240 0.419634013 0.120331642 0.248881060 0.438720729 0.110828832 0.083513139 0.170471485 0.362451392 0.282833689 0.335585581 0.435009975 0.097493562 0.414293838 0.292965648 0.174516183 0.170724374 0.243827167 0.025365407
# Graph Descriptor
# 191
# 4
# 0 0 14 15 
# 11
# 0 46 0
# 0 47 0
# 0 0 1
# 0 0 2
# 1 47 1
# 1 49 1
# 1 0 3
# 2 11 2
# 2 23 2
# 3 22 3
# 3 24 3