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95_2_10664475 Dupes Run TOTOPOL

Structure Data

Name

95_2_10664475

Type Code

n/a

Spacegroup

P 43 2 2

Energy (eV/TO₂)

0.54

FD (T/1000 Å³)

24.044

UC volume (Å³)

499.076

avg. TD₁₀

1072

Lattice Parameters

4.931

20.525

90.000

Topological Data

CS and VS

CS T1	1 4 10 24 45 67 102 133 184 224 285 337 408 470 555 631
VS T1	3.6.6.7.7.8
CS T2	1 4 10 24 42 68 94 134 172 228 278 342 402 476 544 630
VS T2	3.7.6.6.7.7

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 1.009

data_95_2_10664475_bgbmin.cif
# energy = 0.540544
#FD = 24.04 T-atoms/1000 Angstroms^3

_cell_length_a           4.9311
_cell_length_b           4.9311
_cell_length_c           20.5248
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 43 2 2'
_symmetry_Int_Tables_number 95

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39736 0.30886 0.81743
O O_11_1 0.50000 0.46033 0.50000
O O_11_2 0.36818 0.36818 0.12500
O O_12_1 0.23844 0.00185 0.68427
O O_12_2 0.49794 0.16564 0.40672
Si Si2 0.20972 0.20972 0.62500

_iza_sc_Energy_eV_TO2 = 0.540544

_iza_sc_FrameworkDensity = 24.044014

_iza_sc_avgTD10 = 1071.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 45 67 102 133 184 224 285 337 408 470 555 631 
1 4 10 24 42 68 94 134 172 228 278 342 402 476 544 630

loop_
_iza_sc_VertexSymbols
3.6.6.7.7.8
3.7.6.6.7.7

#MMJT_TO_anneal_parms 14 4.931141348 20.524820548 0.397359712 0.308858903 0.817430293 0.209720606 0.460327018 0.368184908 0.238442467 0.001845379 0.684272613 0.497944794 0.165643903 0.406720980 0.540544084
# Graph Descriptor
# 95
# 2
# 0 7 
# 4
# 0 26 0
# 0 32 0
# 0 13 1
# 0 15 1