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CIF file

# This CIF file was created by TO_anneal version 1.006

data_139_2_105_bgbmin.cif
# energy = 0.046597
#FD = 17.18 T-atoms/1000 Angstroms^3

_cell_length_a           9.8332
_cell_length_b           9.8332
_cell_length_c           12.0409
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m m m'
_symmetry_Int_Tables_number 139

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.50000 0.25000
O O_12_1 0.00000 0.36708 0.17105
Si Si2 0.00000 0.21230 0.13409
O O_22_1 0.13512 0.13512 0.17988
O O_22_2 0.00000 0.20653 0.00000

_iza_sc_Energy_eV_TO2 = 0.046597

_iza_sc_FrameworkDensity = 17.178430

_iza_sc_avgTD10 = 742.200

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

loop_
_iza_sc_VertexSymbols
6.6.6.6.6.6
4.6.4.6.4.6

#MMJT_TO_anneal_parms 9 9.833162168 12.040932223 0.212303642 0.134087337 0.367082548 0.171053095 0.135120664 0.179877813 0.206528650 0.046597006
# Graph Descriptor
# 139
# 2
# 13 15 
# 3
# 0 0 1
# 1 4 1
# 1 8 1

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139_2_105 Dupes Run TOTOPOL

CIF file