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63_4_19761159 Dupes Run TOTOPOL

Structure Data

Name

63_4_19761159

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

19.559

UC volume (Å³)

3272.173

avg. TD₁₀

884

Lattice Parameters

8.421

13.779

28.199

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 37 58 82 112 147 184 227 272 324 382 443 510
VS T1	4.6_{2}.6.6_{2}.6.6_{2}
CS T2	1 4 10 21 38 59 83 112 144 181 227 276 327 382 440 504
VS T2	4.4.6_{3}.8_{3}.6_{3}.8_{3}

Topological Spheres data

D_i	D_f	D_sf
4.80	3.40	1.46

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_19761159_bgbmin.cif
# energy = 0.005056
#FD = 19.56 T-atoms/1000 Angstroms^3

_cell_length_a           8.4212
_cell_length_b           13.7792
_cell_length_c           28.1993
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18139 0.00000 0.05669
O O_11_1 0.28994 0.50000 0.00000
O O_11_2 0.00000 -0.03193 0.06802
O O_12_1 0.21471 0.10756 0.07803
O O_13_1 0.19718 0.42342 0.08085
Si Si2 0.31659 0.14894 0.12255
O O_22_1 0.50000 0.11530 0.11713
O O_23_1 0.30675 0.26634 0.12350
O O_24_1 0.24486 0.10590 0.17154
Si Si3 0.17815 0.35357 0.12665
O O_33_1 0.00000 0.30872 0.12754
O O_34_1 0.20772 0.41596 0.17456
Si Si4 0.18022 0.00401 0.19276
O O_44_1 0.18376 0.00834 0.25000
O O_44_2 0.00000 -0.01424 0.17480

_iza_sc_Energy_eV_TO2 = 0.005056

_iza_sc_FrameworkDensity = 19.558696

_iza_sc_avgTD10 = 882.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 59 83 112 144 181 227 276 327 382 440 504 
1 4 11 22 37 58 82 112 147 184 227 272 324 382 443 510 
1 4 11 22 37 58 82 112 147 184 227 272 324 382 443 510 
1 4 10 21 38 59 83 112 144 181 227 276 327 382 440 504

loop_
_iza_sc_VertexSymbols
4.4.6_{3}.8_{3}.6_{3}.8_{3}
4.6_{2}.6.6_{2}.6.6_{2}
4.6_{2}.6.6_{2}.6.6_{2}
4.4.6_{3}.8_{3}.6_{3}.8_{3}

#MMJT_TO_anneal_parms 41 8.421248119 13.779228521 28.199324467 0.181388102 0.000000454 0.056690173 0.316593741 0.148938053 0.122554987 0.178153333 0.353574071 0.126648812 0.180220818 0.004006927 0.192760445 0.289944997 -0.031927111 0.068021697 0.214711305 0.107564983 0.078033967 0.197176850 0.423423854 0.080845794 0.115299216 0.117133219 0.306748065 0.266342058 0.123496273 0.244856163 0.105897886 0.171540987 0.308717499 0.127542932 0.207720614 0.415961886 0.174564618 0.183762992 0.008340543 -0.014239877 0.174800261 0.005056428
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 23 0
# 0 0 1
# 0 26 2
# 1 24 1
# 1 0 2
# 1 0 3
# 2 23 2
# 2 25 3
# 3 18 3
# 3 23 3