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CIF file

# This CIF file was created by TO_anneal version 1.007

data_107_1_2_bgbmin.cif
# energy = 0.003931
#FD = 22.01 T-atoms/1000 Angstroms^3

_cell_length_a           8.6137
_cell_length_b           8.6137
_cell_length_c           4.8983
_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'
_symmetry_Int_Tables_number 107

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17885 0.17885 0.00000
O O_11_1 0.20860 0.20860 0.32288
O O_11_2 0.28273 0.50000 0.42502

_iza_sc_Energy_eV_TO2 = 0.003931

_iza_sc_FrameworkDensity = 22.012685

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 7 8.613651457 4.898266046 0.178845324 0.208595080 0.322884571 0.282727190 0.425015638 0.003930809
# Graph Descriptor
# 107
# 1
# 6 
# 2
# 0 8 0
# 0 10 0

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107_1_2 Dupes Run TOTOPOL

CIF file