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119_4_510785 Dupes Run TOTOPOL

Structure Data

Name

119_4_510785

Type Code

DFT

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

20.060

UC volume (Å³)

3190.415

avg. TD₁₀

841

Lattice Parameters

14.076

16.102

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482
VS T1	4.4.6_{2}.8_{3}.6_{2}.8_{3}

Topological Spheres data

D_i	D_f	D_sf
4.51	3.59	2.58

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_4_510785_bgbmin.cif
# energy = 0.005336
#FD = 20.06 T-atoms/1000 Angstroms^3

_cell_length_a           14.0761
_cell_length_b           14.0761
_cell_length_c           16.1021
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23428 0.10832 0.06145
O O_11_1 0.25357 0.00000 0.03154
O O_11_2 0.15776 0.15776 0.00000
O O_12_1 0.19360 0.10798 0.15541
O O_13_1 0.33287 0.16716 0.06006
Si Si2 0.23680 0.10835 0.24880
O O_22_1 0.24854 0.00000 0.28111
O O_22_2 0.33954 0.16046 0.25000
O O_24_1 0.33524 0.33538 0.19056
Si Si3 0.39138 0.23774 0.00000
O O_33_1 0.50000 0.24678 0.03253
O O_33_2 0.34175 0.34175 0.00000
O O_34_1 0.39067 0.19474 -0.09364
Si Si4 0.23482 0.39136 0.18814
O O_44_1 0.25121 0.50000 0.21802
O O_44_2 0.15961 0.34039 0.25000

_iza_sc_Energy_eV_TO2 = 0.005336

_iza_sc_FrameworkDensity = 20.060116

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 38 14.076106825 16.102059407 0.234280588 0.108320012 0.061447447 0.236798703 0.108353141 0.248797122 0.391379742 0.237742455 0.000000036 0.234818731 0.391360117 0.188138636 0.253568506 0.031540937 0.157761438 0.193603413 0.107979648 0.155407343 0.332871018 0.167157662 0.060064167 0.248535072 0.281110499 0.160457416 0.335238396 0.335383360 0.190559457 0.246780313 0.032533300 0.341748017 0.390666148 0.194735774 -0.093638601 0.251207842 0.218019966 0.340389314 0.005336382
# Graph Descriptor
# 119
# 4
# 0 0 0 0 
# 12
# 0 13 0
# 0 17 0
# 0 0 1
# 0 0 2
# 1 13 1
# 1 26 1
# 1 26 3
# 2 16 2
# 2 17 2
# 2 17 3
# 3 14 3
# 3 26 3