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63_4_24900170 Dupes Run TOTOPOL

Structure Data

Name

63_4_24900170

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.32

FD (T/1000 Å³)

26.518

UC volume (Å³)

2413.501

avg. TD₁₀

857

Lattice Parameters

8.053

18.989

15.782

90.000

Topological Data

CS and VS

CS T1	1 4 9 19 36 57 81 108 138 174 218 267 317 371 431 494
VS T1	4.4.4.8_{3}.6.8
CS T2	1 4 11 22 36 55 79 109 143 180 223 267 315 371 433 500
VS T2	4.6.6.6_{2}.6.6_{2}
CS T3	1 4 10 20 36 57 80 109 143 179 221 267 318 374 431 494
VS T3	4.4.6_{3}.8_{2}.6_{3}.8_{2}
CS T4	1 4 10 21 37 57 80 107 140 178 220 266 318 374 432 496
VS T4	4.6.4.6_{2}.8_{2}.8_{3}

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_63_4_24900170_bgbmin.cif
# energy = 0.320541
#FD = 26.52 T-atoms/1000 Angstroms^3

_cell_length_a           8.0535
_cell_length_b           18.9887
_cell_length_c           15.7822
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18226 0.16837 0.15810
O O_11_1 0.15581 0.19606 0.25000
O O_11_2 0.00000 0.17743 0.11303
O O_12_1 0.31998 0.22386 0.12463
O O_13_1 0.24968 0.08532 0.16925
Si Si2 0.31264 0.30922 0.14708
O O_22_1 0.25788 0.32499 0.25000
O O_22_2 0.50000 0.33994 0.13419
O O_24_1 0.19373 0.34108 0.06916
Si Si3 0.18245 0.02398 0.11011
O O_33_1 0.00000 -0.00733 0.13810
O O_34_1 0.15729 0.07461 0.03889
O O_34_2 0.17591 0.46695 0.07593
Si Si4 0.32438 0.09349 0.00000
O O_44_1 0.50000 0.09385 0.05327

_iza_sc_Energy_eV_TO2 = 0.320541

_iza_sc_FrameworkDensity = 26.517559

_iza_sc_avgTD10 = 855.750

loop_
_iza_sc_CoordinationSequence
1 4 9 19 36 57 81 108 138 174 218 267 317 371 431 494 
1 4 10 21 37 57 80 107 140 178 220 266 318 374 432 496 
1 4 10 20 36 57 80 109 143 179 221 267 318 374 431 494 
1 4 11 22 36 55 79 109 143 180 223 267 315 371 433 500

loop_
_iza_sc_VertexSymbols
4.4.4.8_{3}.6.8
4.6.4.6_{2}.8_{2}.8_{3}
4.4.6_{3}.8_{2}.6_{3}.8_{2}
4.6.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 42 8.053494776 18.988691472 15.782180488 0.182264753 0.168369298 0.158100665 0.312638176 0.309220827 0.147084114 0.182448902 0.023983767 0.110109738 0.324377236 0.093494814 0.000001369 0.155809869 0.196055596 0.177425498 0.113025004 0.319982573 0.223864309 0.124632847 0.249678897 0.085324315 0.169254983 0.257879234 0.324988028 0.339937196 0.134194023 0.193727091 0.341077993 0.069159849 -0.007325802 0.138095922 0.157292909 0.074608299 0.038889738 0.175910588 0.466952089 0.075933458 0.093851432 0.053269797 0.320541348
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 18 0
# 0 23 0
# 0 0 1
# 0 0 2
# 1 18 1
# 1 24 1
# 1 17 3
# 2 23 2
# 2 0 3
# 2 9 3
# 3 24 3