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194_6_100127720 Dupes Run TOTOPOL

Structure Data

Name

194_6_100127720

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.44

FD (T/1000 Å³)

22.917

UC volume (Å³)

6283.466

avg. TD₁₀

910

Lattice Parameters

23.212

13.466

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 40 62 90 123 158 200 253 310 363 419 493 581
VS T1	4.4.6.6_{2}.6_{2}.8
CS T2	1 4 9 18 34 58 89 124 159 192 230 288 367 444 501 551
VS T2	4.4.4.8_{3}.8.8_{2}
CS T3	1 4 10 21 37 58 85 116 150 191 242 301 363 426 493 562
VS T3	4.6.4.6_{2}.6.6_{2}
CS T4	1 4 10 20 35 57 83 112 148 191 241 297 352 409 477 551
VS T4	4.6.4.6.6_{2}.12_{2}
CS T5	1 4 8 13 23 44 76 110 141 175 221 281 347 411 473 538
VS T5	4.4.4.6.4.6_{2}
CS T6	1 4 11 23 39 58 81 114 156 203 250 294 348 415 486 562
VS T6	4.8_{2}.6.8_{3}.6.8_{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 1.017

data_194_6_100127720_bgbmin.cif
# energy = 0.440667
#FD = 22.92 T-atoms/1000 Angstroms^3

_cell_length_a           23.2117
_cell_length_b           23.2117
_cell_length_c           13.4665
_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 0.39454 0.46976 0.00251
O O_11_1 0.44064 0.44064 0.00000
O O_11_2 0.45048 0.54952 0.00875
O O_12_1 0.33872 0.43952 0.09421
O O_13_1 0.36092 0.43599 -0.10322
Si Si2 0.30139 0.47920 0.13423
O O_22_1 0.31918 0.49802 0.25000
O O_22_2 0.22040 0.44079 0.11785
O O_24_1 0.54596 0.33459 -0.06662
Si Si3 0.40837 0.28477 0.13023
O O_33_1 0.39378 0.27138 0.25000
O O_34_1 0.47685 0.29170 0.10135
O O_35_1 0.23227 0.34574 -0.05785
Si Si4 0.54984 0.33264 0.05379
O O_44_1 0.59648 0.40352 0.10822
O O_44_2 0.58752 0.29376 0.07990
Si Si5 0.19620 0.27253 0.00000
O O_55_1 0.25454 0.25454 0.00000
O O_55_2 0.13122 0.26245 0.07053
O O_56_1 0.21219 0.16649 0.08965
Si Si6 0.12855 0.12467 0.10811
O O_66_1 0.10602 0.10602 0.00000
O O_66_2 0.07568 0.15136 0.14800
O O_66_3 0.10832 0.05416 0.15678

_iza_sc_Energy_eV_TO2 = 0.440667

_iza_sc_FrameworkDensity = 22.917433

_iza_sc_avgTD10 = 909.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 40 62 90 123 158 200 253 310 363 419 493 581 
1 4 9 18 34 58 89 124 159 192 230 288 367 444 501 551 
1 4 11 23 39 58 81 114 156 203 250 294 348 415 486 562 
1 4 10 21 37 58 85 116 150 191 242 301 363 426 493 562 
1 4 10 20 35 57 83 112 148 191 241 297 352 409 477 551 
1 4 8 13 23 44 76 110 141 175 221 281 347 411 473 538

loop_
_iza_sc_VertexSymbols
4.4.6.6_{2}.6_{2}.8
4.4.4.8_{3}.8.8_{2}
4.8_{2}.6.8_{3}.6.8_{4}
4.6.4.6_{2}.6.6_{2}
4.6.4.6.6_{2}.12_{2}
4.4.4.6.4.6_{2}

#MMJT_TO_anneal_parms 59 23.211653813 13.466468810 0.394540583 0.469757411 0.002508396 0.301393791 0.479196385 0.134226313 0.408368700 0.284771890 0.130228717 0.549844107 0.332636927 0.053787201 0.196198071 0.272529172 0.000000276 0.128545685 0.124668531 0.108108105 0.440641237 0.549521146 0.008753847 0.338722565 0.439517586 0.094211515 0.360920500 0.435994639 -0.103217191 0.319182604 0.498019958 0.440791279 0.117846804 0.545960468 0.334589050 -0.066624940 0.393779697 0.271382298 0.476853696 0.291698803 0.101353978 0.232270372 0.345741350 -0.057854524 0.403522781 0.108222308 0.293761707 0.079897077 0.254538205 0.262449768 0.070530383 0.212189842 0.166491095 0.089647827 0.106016792 0.151359826 0.148000312 0.054162372 0.156780122 0.440666603
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 35 1
# 1 7 3
# 2 26 2
# 2 0 3
# 2 7 4
# 3 34 3
# 3 37 3
# 4 7 4
# 4 35 4
# 4 7 5
# 5 7 5
# 5 35 5
# 5 37 5