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63_4_24914615 Dupes Run TOTOPOL

Structure Data

Name

63_4_24914615

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.87

FD (T/1000 Å³)

27.061

UC volume (Å³)

2365.028

avg. TD₁₀

868

Lattice Parameters

8.432

16.940

16.558

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499
VS T1	4.6.4.6.6.8_{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 1.014

data_63_4_24914615_bgbmin.cif
# energy = 0.868815
#FD = 27.06 T-atoms/1000 Angstroms^3

_cell_length_a           8.4321
_cell_length_b           16.9397
_cell_length_c           16.5575
_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 0.19077 0.00001 0.16013
O O_11_1 0.20611 -0.04372 0.25000
O O_11_2 0.00000 0.01466 0.14063
O O_12_1 0.28148 0.08275 0.17258
O O_13_1 0.28177 -0.04577 0.08269
Si Si2 0.31115 0.17746 0.16532
O O_22_1 0.26620 0.21746 0.25000
O O_22_2 0.50000 0.19229 0.15117
O O_24_1 0.19477 0.21871 0.09813
Si Si3 0.33056 0.09808 0.00000
O O_33_1 0.50000 0.07487 0.04575
O O_34_1 0.35402 0.18673 -0.03625
O O_34_2 0.17258 0.13172 0.03858
Si Si4 0.33028 0.27840 0.00001
O O_44_1 0.50000 0.29262 0.03858

_iza_sc_Energy_eV_TO2 = 0.868815

_iza_sc_FrameworkDensity = 27.060985

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 42 8.432097368 16.939745938 16.557465833 0.190772675 0.000012943 0.160127844 0.311151747 0.177464934 0.165323681 0.330561568 0.098079736 0.000000871 0.330281951 0.278400081 0.000008941 0.206111164 -0.043720307 0.014656591 0.140627557 0.281483869 0.082752103 0.172575750 0.281771572 -0.045773043 0.082685215 0.266202996 0.217460571 0.192293194 0.151168298 0.194770605 0.218710390 0.098128131 0.074873378 0.045748565 0.354017662 0.186725670 -0.036253971 0.172579292 0.131722444 0.038583843 0.292620264 0.038578346 0.868815390
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 18 0
# 0 23 0
# 0 0 1
# 0 9 2
# 1 18 1
# 1 24 1
# 1 17 3
# 2 24 2
# 2 0 3
# 2 17 3
# 3 24 3