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119_4_398063 Dupes Run TOTOPOL

Structure Data

Name

119_4_398063

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.53

FD (T/1000 Å³)

21.405

UC volume (Å³)

2990.008

avg. TD₁₀

812

Lattice Parameters

12.864

18.067

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 27 50 78 104 132 171 219 263 300 350 421 490
VS T1	4.4.4.6.4.10_{4}
CS T2	1 4 10 20 33 50 75 105 136 171 210 256 309 361 415 476
VS T2	4.4.6.8.6.10_{2}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_4_398063_bgbmin.cif
# energy = 0.531549
#FD = 21.40 T-atoms/1000 Angstroms^3

_cell_length_a           12.8644
_cell_length_b           12.8644
_cell_length_c           18.0673
_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 0.11823 0.12651 0.12177
O O_11_1 0.10389 0.00000 0.12525
O O_11_2 0.00000 0.17736 0.10027
O O_12_1 0.15203 0.18649 0.19295
O O_13_1 0.23960 0.14909 0.08865
Si Si2 0.12310 0.11161 0.25000
O O_22_1 0.18468 0.00000 0.24804
O O_22_2 0.00000 0.09794 0.24421
O O_24_1 0.34150 0.35264 0.16169
Si Si3 0.25385 0.11636 0.00884
O O_33_1 0.29739 0.00000 0.01146
O O_33_2 0.13013 0.13013 0.00000
O O_34_1 0.32836 0.18947 -0.04474
Si Si4 0.29730 0.38226 0.07384
O O_44_1 0.26268 0.50000 0.08066
O O_44_2 0.37539 0.37539 0.00000

_iza_sc_Energy_eV_TO2 = 0.531549

_iza_sc_FrameworkDensity = 21.404553

_iza_sc_avgTD10 = 811.500

loop_
_iza_sc_CoordinationSequence
1 4 8 14 27 50 78 104 132 171 219 263 300 350 421 490 
1 4 8 14 27 50 78 104 132 171 219 263 300 350 421 490 
1 4 10 20 33 50 75 105 136 171 210 256 309 361 415 476 
1 4 10 20 33 50 75 105 136 171 210 256 309 361 415 476

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.10_{4}
4.4.4.6.4.10_{4}
4.4.6.8.6.10_{2}
4.4.6.8.6.10_{2}

#MMJT_TO_anneal_parms 40 12.864409318 18.067335959 0.118229782 0.126512889 0.121766433 0.123099227 0.111607660 0.249999195 0.253853578 0.116361811 0.008835447 0.297301043 0.382264778 0.073835664 0.103889064 0.125253655 0.177364709 0.100274300 0.152031567 0.186490556 0.192949912 0.239600720 0.149091804 0.088650872 0.184684619 0.248044787 0.097940837 0.244211559 0.341499951 0.352642565 0.161688570 0.297393490 0.011457300 0.130126077 0.328361633 0.189469136 -0.044737095 0.262678318 0.080659172 0.375390920 0.531548550
# Graph Descriptor
# 119
# 4
# 0 0 0 0 
# 12
# 0 13 0
# 0 15 0
# 0 0 1
# 0 0 2
# 1 13 1
# 1 15 1
# 1 26 3
# 2 13 2
# 2 17 2
# 2 17 3
# 3 14 3
# 3 17 3