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164_4_56020620 Dupes Run TOTOPOL

Structure Data

Name

164_4_56020620

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.91

FD (T/1000 Å³)

30.817

UC volume (Å³)

1557.579

avg. TD₁₀

916

Lattice Parameters

16.049

6.983

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525
VS T1	4.6.4.6.6.6_{2}
CS T2	1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529
VS T2	6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}

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_164_4_56020620_bgbmin.cif
# energy = 0.913010
#FD = 30.82 T-atoms/1000 Angstroms^3

_cell_length_a           16.0490
_cell_length_b           16.0490
_cell_length_c           6.9827
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36438 0.05544 0.00000
O O_11_1 0.42277 0.00000 1.00000
O O_12_1 0.45079 0.14581 0.89072
O O_13_1 0.36283 0.03099 1.17560
O O_14_1 0.22592 -0.05568 0.14537
Si Si2 0.49353 0.16317 0.67694
O O_22_1 0.55710 0.11419 0.67250
O O_22_2 0.55459 0.27730 0.63577
O O_23_1 0.41937 0.11140 0.50650
Si Si3 0.45612 0.12606 0.28250
O O_33_1 0.56303 0.12605 0.26606
O O_33_2 0.46651 0.23325 0.22744
Si Si4 0.18343 0.00001 0.27666
O O_44_1 0.21285 0.00000 0.50000
O O_44_2 0.13170 0.06585 0.73631
O O_44_3 0.21877 0.10939 0.20436

_iza_sc_Energy_eV_TO2 = 0.913010

_iza_sc_FrameworkDensity = 30.816930

_iza_sc_avgTD10 = 914.500

loop_
_iza_sc_CoordinationSequence
1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529 
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525 
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525 
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525

loop_
_iza_sc_VertexSymbols
6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}
4.6.4.6.6.6_{2}
4.6.4.6.6.6_{2}
4.6.4.6.6.6_{2}

#MMJT_TO_anneal_parms 40 16.049037915 6.982697570 0.364381270 0.055444784 0.000000291 0.493527748 0.163171231 0.676942186 0.456118651 0.126064023 0.282497155 0.183430809 0.000012951 0.276656544 0.422766779 0.450788620 0.145809659 0.890722480 0.362826796 0.030989534 1.175601971 0.225923821 -0.055677315 0.145373144 0.114193107 0.672496182 0.277296990 0.635770677 0.419373759 0.111397028 0.506504983 0.126054581 0.266057390 0.233253342 0.227435603 0.212847747 0.065850042 0.736308311 0.109387086 0.204362721 0.913009919
# Graph Descriptor
# 164
# 4
# 0 0 0 0 
# 12
# 0 18 0
# 0 2 1
# 0 18 2
# 0 18 3
# 1 45 1
# 1 48 1
# 1 0 2
# 2 45 2
# 2 48 2
# 3 19 3
# 3 36 3
# 3 48 3