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119_4_521282 Dupes Run TOTOPOL

Structure Data

Name

119_4_521282

Type Code

DFT

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

17.776

UC volume (Å³)

3600.390

avg. TD₁₀

841

Lattice Parameters

14.071

18.185

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
5.00	3.50	3.39

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_4_521282_bgbmin.cif
# energy = 0.011387
#FD = 17.78 T-atoms/1000 Angstroms^3

_cell_length_a           14.0707
_cell_length_b           14.0707
_cell_length_c           18.1852
_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 0.25474 0.11452 0.03375
O O_11_1 0.25330 0.00000 0.02733
O O_11_2 0.15704 0.15704 0.00000
O O_12_1 0.26372 0.14514 0.11911
O O_13_1 0.15587 0.34458 0.01189
Si Si2 0.25390 0.11452 0.20442
O O_22_1 0.25363 0.00000 0.21086
O O_22_2 0.34330 0.15670 0.25000
O O_24_1 0.15547 0.15607 0.23776
Si Si3 0.25425 0.38538 0.04582
O O_33_1 0.25430 0.50000 0.04043
O O_33_2 0.34368 0.34368 0.00000
O O_34_1 0.26360 0.35345 0.13093
Si Si4 0.25432 0.38541 0.21604
O O_44_1 0.25312 0.50000 0.22140
O O_44_2 0.15642 0.34358 0.25000

_iza_sc_Energy_eV_TO2 = 0.011387

_iza_sc_FrameworkDensity = 17.775857

_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 14.070687075 18.185230681 0.254740995 0.114515080 0.033752422 0.253900435 0.114519342 0.204424897 0.254246573 0.385383300 0.045816818 0.254322633 0.385406927 0.216042298 0.253296469 0.027329933 0.157037068 0.263720458 0.145137423 0.119113569 0.155874721 0.344580923 0.011890851 0.253629528 0.210858281 0.156699529 0.155474820 0.156071953 0.237763504 0.254300200 0.040430697 0.343684763 0.263602383 0.353453335 0.130931477 0.253122342 0.221395160 0.343581595 0.011386626
# Graph Descriptor
# 119
# 4
# 0 0 0 0 
# 12
# 0 13 0
# 0 17 0
# 0 0 1
# 0 17 2
# 1 13 1
# 1 26 1
# 1 26 3
# 2 14 2
# 2 17 2
# 2 0 3
# 3 14 3
# 3 26 3