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63_4_21458263 Dupes Run TOTOPOL

Structure Data

Name

63_4_21458263

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

21.041

UC volume (Å³)

3041.663

avg. TD₁₀

868

Lattice Parameters

20.372

7.445

20.055

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
4.76	3.81	1.58

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_21458263_bgbmin.cif
# energy = 0.198270
#FD = 21.04 T-atoms/1000 Angstroms^3

_cell_length_a           20.3715
_cell_length_b           7.4449
_cell_length_c           20.0553
_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 0.07252 0.06616 0.07398
O O_11_1 0.40414 0.50000 0.00000
O O_11_2 0.00000 -0.01764 0.08979
O O_12_1 0.06455 0.28359 0.07332
O O_13_1 0.37436 0.50071 0.13062
Si Si2 0.42738 0.00000 0.06761
O O_22_1 0.11601 0.50000 0.00000
O O_22_2 0.50000 0.09492 0.06420
O O_24_1 0.38877 0.01926 0.13573
Si Si3 0.31254 0.42408 0.17499
O O_33_1 0.31051 0.51427 0.25000
O O_34_1 0.24283 0.44666 0.13595
O O_34_2 0.31565 0.21174 0.18529
Si Si4 0.17762 0.49999 0.17685
O O_44_1 0.17002 0.40523 0.25000

_iza_sc_Energy_eV_TO2 = 0.198270

_iza_sc_FrameworkDensity = 21.041239

_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 40 20.371464769 7.444886935 20.055259809 0.072524918 0.066155262 0.073978138 0.427378115 0.000000213 0.067614532 0.312543771 0.424076762 0.174989905 0.177624248 0.499993150 0.176851600 0.404140000 -0.017638572 0.089785229 0.064547520 0.283589698 0.073318832 0.374359641 0.500711488 0.130622827 0.116014669 0.094923059 0.064196271 0.388767795 0.019255431 0.135730851 0.310512004 0.514274518 0.242826661 0.446656963 0.135954212 0.315649991 0.211743013 0.185291151 0.170022889 0.405231864 0.198270213
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 23 0
# 0 25 1
# 0 26 2
# 1 9 1
# 1 24 1
# 1 26 3
# 2 18 2
# 2 0 3
# 2 26 3
# 3 18 3