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131_4_687174 Dupes Run TOTOPOL

Structure Data

Name

131_4_687174

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

18.274

UC volume (Å³)

1751.134

avg. TD₁₀

868

Lattice Parameters

14.009

8.922

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 37 57 80 109 143 181 225 270 320 375 433 498
VS T1	4.8_{2}.6.6_{3}.6.6_{3}
CS T2	1 4 9 19 37 59 82 110 143 179 221 268 318 374 437 502
VS T2	4.6_{2}.4.8_{2}.4.8_{2}

Topological Spheres data

D_i	D_f	D_sf
4.89	3.45	2.79

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_4_687174_bgbmin.cif
# energy = 0.018249
#FD = 18.27 T-atoms/1000 Angstroms^3

_cell_length_a           14.0093
_cell_length_b           14.0093
_cell_length_c           8.9225
_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 0.14190 0.00000 0.17823
O O_11_1 0.12259 0.00000 0.00000
O O_11_2 0.09489 0.09489 0.25000
O O_13_1 0.00000 0.25556 0.29029
Si Si2 0.15821 0.50000 0.16962
O O_22_1 0.20039 0.50000 0.00000
O O_23_1 0.09461 0.40541 0.19665
O O_24_1 0.24447 0.50000 0.29029
Si Si3 0.00000 0.34184 0.16962
O O_33_1 0.00000 0.29966 0.00000
Si Si4 0.50000 0.35812 0.17822
O O_44_1 0.50000 0.37743 0.00000
O O_44_2 0.40511 0.40511 0.25000

_iza_sc_Energy_eV_TO2 = 0.018249

_iza_sc_FrameworkDensity = 18.273819

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 57 80 109 143 181 225 270 320 375 433 498 
1 4 9 19 37 59 82 110 143 179 221 268 318 374 437 502 
1 4 9 19 37 59 82 110 143 179 221 268 318 374 437 502 
1 4 11 22 37 57 80 109 143 181 225 270 320 375 433 498

loop_
_iza_sc_VertexSymbols
4.8_{2}.6.6_{3}.6.6_{3}
4.6_{2}.4.8_{2}.4.8_{2}
4.6_{2}.4.8_{2}.4.8_{2}
4.8_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 23 14.009335559 8.922479974 0.141897331 0.178226797 0.158206370 0.169620635 0.341840674 0.169624482 0.358124234 0.178224618 0.122591427 0.094893474 0.255561036 0.290293446 0.200391842 0.094611897 0.405409211 0.196645489 0.244472429 0.290291299 0.299662735 0.377431530 0.405113698 0.018249396
# Graph Descriptor
# 131
# 4
# 17 18 19 20 
# 9
# 0 7 0
# 0 9 0
# 0 9 2
# 1 8 1
# 1 0 2
# 1 9 3
# 2 5 2
# 3 6 3
# 3 9 3