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70-2_2_412282 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_412282

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.49

FD (T/1000 Å³)

28.246

UC volume (Å³)

2265.801

avg. TD₁₀

955

Lattice Parameters

17.337

17.336

7.539

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 34 57 85 119 161 208 258 315 381 451 523 604
VS T1	4.8.4.8.4.10_{3}

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_412282_bgbmin.cif
# energy = 0.494157
#FD = 28.25 T-atoms/1000 Angstroms^3

_cell_length_a           17.3370
_cell_length_b           17.3361
_cell_length_c           7.5387
_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 0.02566 -0.08998 0.66315
O O_12_1 0.04969 -0.04980 0.49985
O O_12_2 0.17540 -0.04999 0.41902
O O_12_3 0.05001 -0.07453 0.16880
O O_12_4 -0.06734 -0.06737 0.68059
Si Si2 0.08995 -0.02564 0.33679

_iza_sc_Energy_eV_TO2 = 0.494157

_iza_sc_FrameworkDensity = 28.245918

_iza_sc_avgTD10 = 954.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 57 85 119 161 208 258 315 381 451 523 604 
1 4 9 18 34 57 85 119 161 208 258 315 381 451 523 604

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.10_{3}
4.8.4.8.4.10_{3}

#MMJT_TO_anneal_parms 21 17.337029111 17.336121477 7.538720886 0.025659191 -0.089981980 0.663151451 0.089946643 -0.025639176 0.336788522 0.049689303 -0.049799586 0.499851161 0.175396277 -0.049993118 0.419018653 0.050010002 -0.074526561 0.168799817 -0.067340947 -0.067374796 0.680594691 0.494157430
# Graph Descriptor
# 70-2
# 2
# 0 0 
# 4
# 0 0 1
# 0 9 1
# 0 10 1
# 0 15 1