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119_4_558985 Dupes Run TOTOPOL

Structure Data

Name

119_4_558985

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.11

FD (T/1000 Å³)

19.692

UC volume (Å³)

3250.064

avg. TD₁₀

874

Lattice Parameters

15.322

13.844

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 35 57 83 111 142 176 222 281 335 379 425 487
VS T1	4.6.4.6.8_{3}.8_{3}
CS T2	1 4 10 22 38 56 81 112 147 187 226 265 317 381 447 514
VS T2	4.6_{2}.4.8.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
5.76	2.97	2.81

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_4_558985_bgbmin.cif
# energy = 0.112806
#FD = 19.69 T-atoms/1000 Angstroms^3

_cell_length_a           15.3221
_cell_length_b           15.3221
_cell_length_c           13.8438
_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 0.26449 0.08910 0.00000
O O_11_1 0.32032 0.00000 0.01821
O O_12_1 0.17938 0.09069 0.07391
O O_12_2 0.22916 0.08880 -0.11015
O O_13_1 0.32430 0.17567 -0.00003
Si Si2 0.09567 0.12727 0.13643
O O_22_1 0.00000 0.08528 0.10877
O O_24_1 0.38466 0.38479 0.25004
Si Si3 0.23548 0.41089 0.00000
O O_33_1 0.17962 0.50000 0.01809
O O_34_1 0.32062 0.40929 0.07390
O O_34_2 0.27086 0.41117 -0.11016
Si Si4 0.40427 0.37273 0.13650
O O_44_1 0.50000 0.41470 0.10885

_iza_sc_Energy_eV_TO2 = 0.112806

_iza_sc_FrameworkDensity = 19.691861

_iza_sc_avgTD10 = 872.500

loop_
_iza_sc_CoordinationSequence
1 4 10 22 38 56 81 112 147 187 226 265 317 381 447 514 
1 4 10 20 35 57 83 111 142 176 222 281 335 379 425 487 
1 4 10 22 38 56 81 112 147 187 226 265 317 381 447 514 
1 4 10 20 35 57 83 111 142 176 222 281 335 379 425 487

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8.6.6_{2}
4.6.4.6.8_{3}.8_{3}
4.6_{2}.4.8.6.6_{2}
4.6.4.6.8_{3}.8_{3}

#MMJT_TO_anneal_parms 40 15.322108890 13.843825892 0.264492839 0.089104486 0.000000059 0.095665134 0.127266284 0.136431671 0.235483357 0.410885529 0.000000415 0.404274020 0.372733943 0.136500816 0.320323946 0.018206147 0.179377387 0.090694202 0.073910431 0.229163319 0.088797217 -0.110150287 0.324303852 0.175673742 -0.000027287 0.085281936 0.108766552 0.384660247 0.384794618 0.250035696 0.179621123 0.018090764 0.320617207 0.409294452 0.073902681 0.270859603 0.411172040 -0.110163004 0.414697575 0.108852085 0.112806029
# Graph Descriptor
# 119
# 4
# 0 0 0 0 
# 10
# 0 13 0
# 0 0 1
# 0 17 1
# 0 17 2
# 1 15 1
# 1 26 3
# 2 14 2
# 2 0 3
# 2 17 3
# 3 16 3