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CIF file

# This CIF file was created by TO_anneal version 1.007

data_134-2_1_23_bgbmin.cif
# energy = 4.527072
#FD = 20.57 T-atoms/1000 Angstroms^3

_cell_length_a           8.9736
_cell_length_b           8.9736
_cell_length_c           4.8291
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/n n m'
_symmetry_Int_Tables_number 134
_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 -0.12729 -0.12729 0.50000
O O_11_1 -0.25000 -0.25000 0.50000
O O_11_2 -0.08759 -0.25000 0.25000
O O_11_3 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 4.527072

_iza_sc_FrameworkDensity = 20.572616

_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 4 8.973628640 4.829078603 -0.127290318 -0.087590963 4.527071598
# Graph Descriptor
# 134-2
# 1
# 7 
# 3
# 0 3 0
# 0 6 0
# 0 25 0

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134-2_1_23 Dupes Run TOTOPOL

CIF file