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119_4_521013 Dupes Run TOTOPOL

Structure Data

Name

119_4_521013

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

20.382

UC volume (Å³)

3140.040

avg. TD₁₀

874

Lattice Parameters

15.289

13.433

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 35 57 83 111 142 176 222 281 335 379 425 487
VS T1	4.6.4.6.8_{3}.8_{3}
CS T2	1 4 10 22 38 56 81 112 147 187 226 265 317 381 447 514
VS T2	4.6_{2}.4.8.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
5.78	2.85	2.80

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_4_521013_bgbmin.cif
# energy = 0.097148
#FD = 20.38 T-atoms/1000 Angstroms^3

_cell_length_a           15.2889
_cell_length_b           15.2889
_cell_length_c           13.4333
_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 0.23699 0.08962 0.00595
O O_11_1 0.18153 0.00000 -0.01139
O O_11_2 0.17500 0.17500 0.00000
O O_12_1 0.27274 0.08956 0.11852
O O_13_1 0.09119 0.31875 0.07309
Si Si2 0.37573 0.09403 0.13270
O O_22_1 0.41387 0.00000 0.09169
O O_22_2 0.39726 0.10274 0.25000
O O_24_1 0.18121 0.40885 -0.07295
Si Si3 0.12432 0.40593 0.13277
O O_33_1 0.08618 0.50000 0.09183
O O_33_2 0.10275 0.39725 0.25000
O O_34_1 0.22729 0.41052 0.11868
Si Si4 0.26304 0.41040 0.00606
O O_44_1 0.31849 0.50000 -0.01135
O O_44_2 0.32500 0.32500 0.00000

_iza_sc_Energy_eV_TO2 = 0.097148

_iza_sc_FrameworkDensity = 20.381835

_iza_sc_avgTD10 = 872.500

loop_
_iza_sc_CoordinationSequence
1 4 10 22 38 56 81 112 147 187 226 265 317 381 447 514 
1 4 10 20 35 57 83 111 142 176 222 281 335 379 425 487 
1 4 10 20 35 57 83 111 142 176 222 281 335 379 425 487 
1 4 10 22 38 56 81 112 147 187 226 265 317 381 447 514

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8.6.6_{2}
4.6.4.6.8_{3}.8_{3}
4.6.4.6.8_{3}.8_{3}
4.6_{2}.4.8.6.6_{2}

#MMJT_TO_anneal_parms 38 15.288939267 13.433277598 0.236988704 0.089620923 0.005953351 0.375730193 0.094030280 0.132704160 0.124323187 0.405926851 0.132766274 0.263044980 0.410400741 0.006063803 0.181526180 -0.011392009 0.175001888 0.272736574 0.089563710 0.118517624 0.091189374 0.318753885 0.073087152 0.413873638 0.091689476 0.102735971 0.181212469 0.408852123 -0.072950008 0.086184793 0.091829188 0.397252090 0.227287272 0.410523405 0.118682548 0.318490748 -0.011345172 0.324995906 0.097148181
# 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 17 3
# 2 14 2
# 2 26 2
# 2 0 3
# 3 14 3
# 3 17 3