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CIF file

# This CIF file was created by TO_anneal version 1.007

data_86-2_1_5_bgbmin.cif
# energy = 2.453061
#FD = 26.24 T-atoms/1000 Angstroms^3

_cell_length_a           7.9843
_cell_length_b           7.9843
_cell_length_c           4.7817
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/n'
_symmetry_Int_Tables_number 86
_space_group.IT_coordinate_system_code '2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09181 -0.16367 0.37544
O O_11_1 -0.25000 0.25000 0.00002
O O_11_2 -0.07037 0.25000 0.30744
O O_11_3 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 2.453061

_iza_sc_FrameworkDensity = 26.244274

_iza_sc_avgTD10 = 1241.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 46 76 114 158 208 266 334 408 486 574 672 774

loop_
_iza_sc_VertexSymbols
4.8_{7}.4.8_{7}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 9 7.984287929 4.781707845 0.091807567 -0.163672945 0.375437720 0.000021263 -0.070370153 0.249999802 0.307444357 2.453061155
# Graph Descriptor
# 86-2
# 1
# 0 
# 3
# 0 2 0
# 0 7 0
# 0 14 0

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86-2_1_5 Dupes Run TOTOPOL

CIF file