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63_4_13132177 Dupes Run TOTOPOL

Structure Data

Name

63_4_13132177

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.54

FD (T/1000 Å³)

23.896

UC volume (Å³)

2678.280

avg. TD₁₀

868

Lattice Parameters

16.202

17.579

9.403

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_13132177_bgbmin.cif
# energy = 0.537987
#FD = 23.90 T-atoms/1000 Angstroms^3

_cell_length_a           16.2024
_cell_length_b           17.5789
_cell_length_c           9.4034
_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 0.09935 0.00002 0.11018
O O_11_1 0.33015 0.50000 0.00000
O O_11_2 0.14510 -0.01064 0.25000
O O_11_3 0.00000 0.02848 0.11695
O O_12_1 0.39634 0.59107 -0.04568
Si Si2 0.16585 0.14265 0.06829
O O_22_1 0.16056 0.13069 0.25000
O O_23_1 0.14906 0.23137 0.04389
O O_23_2 0.25947 0.13911 0.00497
Si Si3 0.16288 0.32130 0.07759
O O_33_1 0.16397 0.33706 0.25000
O O_34_1 0.41400 0.13912 -0.00102
Si Si4 0.40835 0.06276 0.09329
O O_44_1 0.14167 0.50000 0.00000
O O_44_2 0.36823 0.07815 0.25000
O O_44_3 0.50000 0.03197 0.11498

_iza_sc_Energy_eV_TO2 = 0.537987

_iza_sc_FrameworkDensity = 23.895975

_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 41 16.202359254 17.578881101 9.403417980 0.099354304 0.000016027 0.110179971 0.165853846 0.142654649 0.068289060 0.162883455 0.321301575 0.077593184 0.408351935 0.062763359 0.093288184 0.330147577 0.145095473 -0.010642744 0.028484692 0.116946899 0.396343305 0.591067787 -0.045675104 0.160563592 0.130688256 0.149063260 0.231365363 0.043890986 0.259468504 0.139112946 0.004971782 0.163965334 0.337064755 0.414002641 0.139122480 -0.001021415 0.141669214 0.368226831 0.078147778 0.031971146 0.114984308 0.537987142
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 12
# 0 9 0
# 0 18 0
# 0 23 0
# 0 9 1
# 1 18 1
# 1 0 2
# 1 17 2
# 2 18 2
# 2 17 3
# 3 9 3
# 3 18 3
# 3 24 3