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131_4_687171 Dupes Run TOTOPOL

Structure Data

Name

131_4_687171

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

18.770

UC volume (Å³)

1704.805

avg. TD₁₀

916

Lattice Parameters

14.213

8.439

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526
VS T1	4.6_{2}.6.6_{3}.6.6_{3}

Topological Spheres data

D_i	D_f	D_sf
4.87	3.58	2.05

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_4_687171_bgbmin.cif
# energy = 0.037815
#FD = 18.77 T-atoms/1000 Angstroms^3

_cell_length_a           14.2132
_cell_length_b           14.2132
_cell_length_c           8.4390
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m m c'
_symmetry_Int_Tables_number 131

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14167 0.00000 0.18242
O O_11_1 0.11901 0.00000 0.00000
O O_11_2 0.09488 0.09488 0.25000
O O_13_1 0.25408 0.00000 0.20680
Si Si2 0.35051 0.50000 0.19307
O O_22_1 0.33711 0.50000 0.00000
O O_22_2 0.40720 0.40720 0.25000
O O_24_1 0.50000 0.24977 0.21732
Si Si3 0.00000 0.34781 0.18598
O O_33_1 0.00000 0.31879 0.00000
O O_34_1 0.09398 0.40739 0.22627
Si Si4 0.50000 0.13724 0.18947
O O_44_1 0.50000 0.11385 0.00000

_iza_sc_Energy_eV_TO2 = 0.037815

_iza_sc_FrameworkDensity = 18.770469

_iza_sc_avgTD10 = 915.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526 
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526 
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526 
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6.6_{3}
4.6_{2}.6.6_{3}.6.6_{3}
4.6_{2}.6.6_{3}.6.6_{3}
4.6_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 23 14.213180469 8.439025728 0.141670206 0.182417152 0.350512941 0.193069536 0.347811504 0.185983985 0.137238679 0.189466517 0.119013034 0.094880485 0.254084319 0.206795028 0.337110074 0.407195104 0.249773921 0.217323655 0.318793976 0.093977272 0.407387695 0.226266899 0.113848887 0.037815162
# Graph Descriptor
# 131
# 4
# 17 18 19 20 
# 9
# 0 7 0
# 0 9 0
# 0 9 2
# 1 8 1
# 1 9 1
# 1 9 3
# 2 5 2
# 2 9 3
# 3 6 3