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CIF file

# This CIF file was created by TO_anneal version 1.009

data_87_2_2964_bgbmin.cif
# energy = 0.006132
#FD = 18.19 T-atoms/1000 Angstroms^3

_cell_length_a           9.0512
_cell_length_b           9.0512
_cell_length_c           13.4239
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m'
_symmetry_Int_Tables_number 87

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26598 0.44634 0.11790
O O_11_1 0.39015 0.32479 0.14635
O O_11_2 0.23007 0.43808 0.00000
O O_12_1 0.11650 0.41180 0.18016
Si Si2 0.00000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.006132

_iza_sc_FrameworkDensity = 18.186076

_iza_sc_avgTD10 = 742.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427 
1 4 12 18 28 52 78 88 112 162 204 220 254 328 396 414

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
6.6.6.6.6.6

#MMJT_TO_anneal_parms 13 9.051187683 13.423935438 0.265976785 0.446344417 0.117896901 0.390146209 0.324789381 0.146347013 0.230069387 0.438082724 0.116496217 0.411801498 0.180163849 0.006132030
# Graph Descriptor
# 87
# 2
# 0 12 
# 3
# 0 6 0
# 0 14 0
# 0 0 1

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87_2_2964 Dupes Run TOTOPOL

CIF file