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194_5_4278572 Dupes Run TOTOPOL

Structure Data

Name

194_5_4278572

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

21.019

UC volume (Å³)

5138.241

avg. TD₁₀

963

Lattice Parameters

22.131

12.113

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 36 53 77 113 159 209 253 312 388 468 536 602
VS T1	4.6.5.6.7_{2}.12_{2}
CS T2	1 4 9 19 35 55 80 107 147 199 253 311 371 436 513 592
VS T2	4.5.4.6.4.7_{2}
CS T3	1 4 10 21 40 66 98 138 182 225 270 329 392 453 530 617
VS T3	4.6_{3}.4.8.6.8
CS T4	1 4 10 20 34 54 80 110 144 184 246 310 368 430 506 584
VS T4	4.8_{6}.4.8_{6}.5.8_{6}
CS T5	1 4 10 22 38 60 90 124 159 205 270 334 392 451 516 606
VS T5	4.4.6_{2}.8_{6}.6_{2}.8_{6}

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_194_5_4278572_bgbmin.cif
# energy = 0.999999
#FD = 21.02 T-atoms/1000 Angstroms^3

_cell_length_a           22.1314
_cell_length_b           22.1314
_cell_length_c           12.1134
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18525 0.22993 0.11890
O O_11_1 0.19421 0.19421 0.00000
O O_11_2 0.20157 0.21016 0.25000
O O_11_3 0.10439 0.20879 0.12175
O O_12_1 0.23067 0.31520 0.09353
Si Si2 0.30643 0.38171 0.13849
O O_22_1 0.27585 0.35254 0.25000
O O_23_1 0.38635 0.37690 0.14986
O O_24_1 0.30893 0.46180 0.14444
Si Si3 0.41481 0.35625 0.04679
O O_33_1 0.33942 0.33942 0.00000
O O_34_1 0.30843 0.45205 -0.06128
O O_35_1 0.40945 0.47733 0.02741
Si Si4 0.32755 0.51460 0.03638
O O_44_1 0.40696 0.59304 0.03512
O O_44_2 0.26809 0.53618 0.03078
Si Si5 0.47494 0.52506 0.10173
O O_55_1 0.50000 0.50000 0.00000
O O_55_2 0.48417 0.51583 0.25000

_iza_sc_Energy_eV_TO2 = 0.999999

_iza_sc_FrameworkDensity = 21.018982

_iza_sc_avgTD10 = 961.889

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 66 98 138 182 225 270 329 392 453 530 617 
1 4 10 22 38 60 90 124 159 205 270 334 392 451 516 606 
1 4 9 19 35 55 80 107 147 199 253 311 371 436 513 592 
1 4 11 22 36 53 77 113 159 209 253 312 388 468 536 602 
1 4 10 20 34 54 80 110 144 184 246 310 368 430 506 584

loop_
_iza_sc_VertexSymbols
4.6_{3}.4.8.6.8
4.4.6_{2}.8_{6}.6_{2}.8_{6}
4.5.4.6.4.7_{2}
4.6.5.6.7_{2}.12_{2}
4.8_{6}.4.8_{6}.5.8_{6}

#MMJT_TO_anneal_parms 44 22.131356588 12.113381145 0.185253145 0.229931750 0.118899775 0.306434077 0.381711515 0.138493384 0.414806012 0.356252580 0.046789949 0.327549722 0.514597726 0.036375799 0.525063327 0.101733135 0.194207231 0.201574677 0.210164703 0.208785525 0.121749865 0.230671301 0.315197117 0.093528076 0.275848524 0.352544515 0.386349871 0.376901773 0.149858620 0.308934978 0.461800665 0.144444427 0.339420857 0.308427195 0.452053305 -0.061283854 0.409445589 0.477329732 0.027406848 0.593044697 0.035115947 0.536182549 0.030778176 0.515829948 0.999998839
# Graph Descriptor
# 194
# 5
# 0 0 0 0 14 
# 14
# 0 7 0
# 0 26 0
# 0 35 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 0 3
# 2 7 2
# 2 7 3
# 2 7 4
# 3 34 3
# 3 35 3
# 4 7 4
# 4 15 4