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CIF file

# This CIF file was created by TO_anneal version 1.009

data_86_2_62115_bgbmin.cif
# energy = 0.001548
#FD = 19.51 T-atoms/1000 Angstroms^3

_cell_length_a           9.9863
_cell_length_b           9.9863
_cell_length_c           8.2228
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 42/n:1'
_symmetry_Int_Tables_number 86

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12770 0.15476 0.06497
O O_11_1 0.17691 0.00044 0.05296
O O_12_1 0.24776 0.25282 0.00784
O O_12_2 0.41383 0.31077 0.24920
Si Si2 0.37043 0.34783 0.06474
O O_22_1 0.32447 0.50337 0.05593

_iza_sc_Energy_eV_TO2 = 0.001548

_iza_sc_FrameworkDensity = 19.511260

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 20 9.986346678 8.222831392 0.127700955 0.154761748 0.064966281 0.370428073 0.347827831 0.064739949 0.176905128 0.000442196 0.052960438 0.247755355 0.252815780 0.007837551 0.413834296 0.310767358 0.249199093 0.324465612 0.503372776 0.055930239 0.001547952
# Graph Descriptor
# 86
# 2
# 0 0 
# 4
# 0 15 0
# 0 0 1
# 0 9 1
# 1 16 1

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86_2_62115 Dupes Run TOTOPOL

CIF file