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194_6_2506476 Dupes Run TOTOPOL

Structure Data

Name

194_6_2506476

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

5.895

UC volume (Å³)

24427.674

avg. TD₁₀

371

Lattice Parameters

53.803

9.744

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 11 16 27 41 53 60 66 77 91 105 120 134 144
VS T1	4.4.4.6.4.12
CS T2	1 4 8 12 17 24 33 43 56 74 90 99 105 112 122 136
VS T2	4.4.4.12.4.12
CS T3	1 4 8 14 21 32 45 53 58 66 77 88 101 117 135 153
VS T3	3.4.4.12.6.8_{2}
CS T4	1 4 9 17 26 33 41 51 60 67 73 82 96 115 138 159
VS T4	3.4.8.8_{2}.8_{2}.12
CS T5	1 4 7 10 15 23 35 48 59 70 83 95 105 117 129 137
VS T5	4.4.4.4.4.12
CS T6	1 4 8 14 23 34 46 54 57 63 74 85 96 111 132 155
VS T6	3.4.4.8.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
46.94	46.74	3.41

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_2506476_bgbmin.cif
# energy = 0.030854
#FD = 5.89 T-atoms/1000 Angstroms^3

_cell_length_a           53.8028
_cell_length_b           53.8028
_cell_length_c           9.7441
_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 0.48317 0.45672 0.09143
O O_11_1 0.45892 0.45892 0.00000
O O_11_2 0.47226 0.44822 0.25000
O O_11_3 0.51231 0.48769 0.09074
O O_12_1 0.49021 0.43257 0.02432
Si Si2 0.51392 0.42645 0.09872
O O_22_1 0.50212 0.41419 0.25000
O O_22_2 0.54366 0.45634 0.11098
O O_23_1 0.52033 0.40336 0.01976
Si Si3 0.54568 0.39789 0.08385
O O_33_1 0.54476 0.39861 0.25000
O O_33_2 0.57685 0.42315 0.03124
O O_34_1 0.54080 0.36682 0.03524
Si Si4 0.55101 0.34514 0.09654
O O_44_1 0.53791 0.33470 0.25000
O O_45_1 0.58581 0.36157 0.10481
O O_46_1 0.54063 0.31755 -0.00443
Si Si5 0.60211 0.34302 0.10803
O O_55_1 0.59429 0.32482 0.25000
O O_55_2 0.63628 0.36372 0.09778
O O_56_1 0.59137 0.32206 -0.02380
Si Si6 0.30747 0.55977 0.09294
O O_66_1 0.31832 0.56245 0.25000
O O_66_2 0.27273 0.54545 0.08912

_iza_sc_Energy_eV_TO2 = 0.030854

_iza_sc_FrameworkDensity = 5.894924

_iza_sc_avgTD10 = 370.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 17 24 33 43 56 74 90 99 105 112 122 136 
1 4 7 10 15 23 35 48 59 70 83 95 105 117 129 137 
1 4 8 11 16 27 41 53 60 66 77 91 105 120 134 144 
1 4 8 14 21 32 45 53 58 66 77 88 101 117 135 153 
1 4 8 14 23 34 46 54 57 63 74 85 96 111 132 155 
1 4 9 17 26 33 41 51 60 67 73 82 96 115 138 159

loop_
_iza_sc_VertexSymbols
4.4.4.12.4.12
4.4.4.4.4.12
4.4.4.6.4.12
3.4.4.12.6.8_{2}
3.4.4.8.6.8_{2}
3.4.8.8_{2}.8_{2}.12

#MMJT_TO_anneal_parms 61 53.802798510 9.744148270 0.483166070 0.456718805 0.091427426 0.513917139 0.426453613 0.098719859 0.545684351 0.397889869 0.083846296 0.551011549 0.345140000 0.096544130 0.602107149 0.343017049 0.108026133 0.307468080 0.559770527 0.092943024 0.458924795 0.472256004 0.448218519 0.487693292 0.090742538 0.490212853 0.432572892 0.024324448 0.502118408 0.414185830 0.456342462 0.110983789 0.520332514 0.403362993 0.019756517 0.544755048 0.398605328 0.423145690 0.031241561 0.540799410 0.366817420 0.035238864 0.537911155 0.334699807 0.585810926 0.361574245 0.104814254 0.540625305 0.317545561 -0.004427315 0.594287195 0.324815377 0.363722089 0.097783978 0.591368634 0.322056276 -0.023799802 0.318320054 0.562454731 0.545454932 0.089115320 0.030854358
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 26 0
# 0 34 0
# 0 0 1
# 1 26 1
# 1 34 1
# 1 0 2
# 2 26 2
# 2 34 2
# 2 0 3
# 3 26 3
# 3 0 4
# 3 7 5
# 4 26 4
# 4 34 4
# 4 7 5
# 5 26 5
# 5 35 5