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70-2_2_367978 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_367978

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.08

FD (T/1000 Å³)

26.638

UC volume (Å³)

2402.625

avg. TD₁₀

912

Lattice Parameters

20.095

25.550

4.680

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 57 83 115 150 192 241 292 353 422 487 558
VS T1	4.6.4.6.6.8

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 1.011

data_70-2_2_367978_bgbmin.cif
# energy = 0.081469
#FD = 26.64 T-atoms/1000 Angstroms^3

_cell_length_a           20.0950
_cell_length_b           25.5499
_cell_length_c           4.6796
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F d d d'
_symmetry_Int_Tables_number 70
_space_group.IT_coordinate_system_code '2abc'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06353 -0.03695 0.80971
O O_11_1 0.12500 -0.06160 0.62500
O O_12_1 0.07271 0.02707 0.83907
O O_12_2 0.00299 0.04646 0.37034
O O_12_3 -0.05018 0.06604 -0.11777
Si Si2 0.01819 0.06679 0.68770
O O_22_1 0.04756 0.12500 0.62500

_iza_sc_Energy_eV_TO2 = 0.081469

_iza_sc_FrameworkDensity = 26.637720

_iza_sc_avgTD10 = 911.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 83 115 150 192 241 292 353 422 487 558 
1 4 10 21 37 57 83 115 150 192 241 292 353 422 487 558

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 20 20.094976189 25.549894745 4.679573958 0.063528581 -0.036954075 0.809714184 0.018189283 0.066787090 0.687704878 -0.061597023 0.072710886 0.027073193 0.839068926 0.002989055 0.046460957 0.370342457 -0.050178611 0.066042050 -0.117770394 0.047561446 0.081468908
# Graph Descriptor
# 70-2
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 15 1
# 0 16 1
# 1 13 1