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141_4_258741 Dupes Run TOTOPOL

Structure Data

Name

141_4_258741

Type Code

n/a

Spacegroup

141

I 41/a m d:1

Energy (eV/TO₂)

0.99

FD (T/1000 Å³)

32.086

UC volume (Å³)

3989.240

avg. TD₁₀

1164

Lattice Parameters

15.866

15.847

90.000

Topological Data

CS and VS

CS T1	1 4 10 22 42 71 110 155 203 260 332 419 512 597 682 789
VS T1	4.6.4.8.6.8_{2}
CS T2	1 4 10 21 39 65 98 135 183 243 309 388 474 566 666 774
VS T2	4.6.4.6.8_{2}.10_{2}
CS T3	1 4 9 19 37 64 101 147 201 260 324 400 488 582 681 785
VS T3	4.4.4.8_{3}.8_{2}.12_{10}
CS T4	1 4 10 22 41 66 98 141 197 260 327 401 484 581 688 791
VS T4	4.6_{2}.4.8_{4}.8.8_{2}

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 1.011

data_141_4_258741_bgbmin.cif
# energy = 0.993513
#FD = 32.09 T-atoms/1000 Angstroms^3

_cell_length_a           15.8662
_cell_length_b           15.8662
_cell_length_c           15.8469
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'I 41/a m d:1'
_symmetry_Int_Tables_number 141

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08355 0.14539 0.09711
O O_11_1 0.08275 0.25000 0.12500
O O_11_2 0.09947 0.09947 0.00000
O O_11_3 0.00000 0.10268 0.13725
O O_12_1 0.16400 0.11684 0.14470
Si Si2 0.23567 0.16287 0.08710
O O_22_1 0.26258 0.25000 0.12500
O O_22_2 0.20528 0.20528 0.00000
O O_23_1 0.31228 0.40451 0.16937
Si Si3 0.40330 0.39712 0.12500
O O_33_1 0.40596 0.50000 0.11925
O O_33_2 0.50000 0.39866 0.15880
O O_34_1 0.39400 0.15539 0.03196
Si Si4 0.40662 0.25830 0.02788
O O_44_1 0.42047 0.25000 0.12500
O O_44_2 0.32789 0.32789 0.00000
O O_44_3 0.50000 0.28149 -0.01001

_iza_sc_Energy_eV_TO2 = 0.993513

_iza_sc_FrameworkDensity = 32.086076

_iza_sc_avgTD10 = 1163.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 37 64 101 147 201 260 324 400 488 582 681 785 
1 4 10 21 39 65 98 135 183 243 309 388 474 566 666 774 
1 4 10 22 41 66 98 141 197 260 327 401 484 581 688 791 
1 4 10 22 42 71 110 155 203 260 332 419 512 597 682 789

loop_
_iza_sc_VertexSymbols
4.4.4.8_{3}.8_{2}.12_{10}
4.6.4.6.8_{2}.10_{2}
4.6_{2}.4.8_{4}.8.8_{2}
4.6.4.8.6.8_{2}

#MMJT_TO_anneal_parms 37 15.866243716 15.846929348 0.083546541 0.145388106 0.097111516 0.235665290 0.162871710 0.087103697 0.403302233 0.397120023 0.124998169 0.406622116 0.258295720 0.027877444 0.082750123 0.099474646 0.102680168 0.137247284 0.164000461 0.116839147 0.144703151 0.262575935 0.205275293 0.312276462 0.404505393 0.169372852 0.405960423 0.119247602 0.398655206 0.158801375 0.393995735 0.155390084 0.031955141 0.420469031 0.327894602 0.281488859 -0.010013958 0.993512885
# Graph Descriptor
# 141
# 4
# 0 0 0 0 
# 13
# 0 9 0
# 0 10 0
# 0 25 0
# 0 0 1
# 1 9 1
# 1 10 1
# 1 9 2
# 2 24 2
# 2 26 2
# 2 9 3
# 3 9 3
# 3 10 3
# 3 26 3