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CIF file

# This CIF file was created by TO_anneal version 1.009

data_63_3_163754_bgbmin.cif
# energy = 0.031552
#FD = 18.61 T-atoms/1000 Angstroms^3

_cell_length_a           11.2638
_cell_length_b           18.0306
_cell_length_c           5.2930
_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 0.50000 0.05117 0.25000
O O_11_1 0.00000 0.50000 0.00000
O O_12_1 0.38320 0.10300 0.25000
Si Si2 0.26574 0.15271 0.25000
O O_23_1 0.30194 0.23908 0.25000
O O_23_2 0.18781 0.13457 0.00000
Si Si3 0.35676 0.32155 0.25000
O O_33_1 0.50000 0.31660 0.25000

_iza_sc_Energy_eV_TO2 = 0.031552

_iza_sc_FrameworkDensity = 18.605018

_iza_sc_avgTD10 = 908.600

loop_
_iza_sc_CoordinationSequence
1 4 12 24 40 60 82 122 158 194 232 270 354 426 468 506 
1 4 10 21 35 56 88 113 149 193 227 298 332 386 477 519 
1 4 10 19 35 60 85 118 140 182 256 287 337 371 443 586

loop_
_iza_sc_VertexSymbols
5.6_{2}.6.6.6.6
4.6.4.6.5.6
4.6.4.6.5.6

#MMJT_TO_anneal_parms 16 11.263834524 18.030629095 5.293010669 0.051174248 0.265743409 0.152707441 0.356760410 0.321552756 0.383204941 0.102996495 0.301940209 0.239084393 0.187805675 0.134573308 0.000000000 0.316601852 0.031551985
# Graph Descriptor
# 63
# 3
# 2 10 10 
# 5
# 0 9 0
# 0 0 1
# 1 0 2
# 1 17 2
# 2 6 2

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63_3_163754 Dupes Run TOTOPOL

CIF file