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CIF file

# This CIF file was created by TO_anneal version 1.006

data_14_2_48335_bgbmin.cif
# energy = 0.001235
#FD = 21.64 T-atoms/1000 Angstroms^3

_cell_length_a           7.5395
_cell_length_b           9.9708
_cell_length_c           9.1737
_cell_angle_alpha        90.0000
_cell_angle_beta         147.5803
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.62314 0.12064 0.78771
O O_12_1 0.61475 0.18171 0.61803
O O_12_2 0.99229 0.13622 0.11090
O O_12_3 0.47804 0.03678 0.28831
O O_12_4 0.36268 0.20139 0.70860
Si Si2 0.36254 0.16353 0.30676

_iza_sc_Energy_eV_TO2 = 0.001235

_iza_sc_FrameworkDensity = 21.637938

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 22 7.539456368 9.970826494 9.173672574 2.575762064 0.623135709 0.120642999 0.787706191 0.362535215 0.163530987 0.306756779 0.614754454 0.181713930 0.618029901 0.992294838 0.136217501 0.110899667 0.478037666 0.036784001 0.288313409 0.362678071 0.201390600 0.708604606 0.001235061
# Graph Descriptor
# 14
# 2
# 0 0 
# 4
# 0 0 1
# 0 4 1
# 0 13 1
# 0 18 1

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14_2_48335 Dupes Run TOTOPOL

CIF file