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CIF file

# This CIF file was created by TO_anneal version 1.007

data_102_1_2_bgbmin.cif
# energy = 2.336813
#FD = 31.35 T-atoms/1000 Angstroms^3

_cell_length_a           7.2103
_cell_length_b           7.2103
_cell_length_c           4.9084
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 n m'
_symmetry_Int_Tables_number 102

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21124 0.50000 0.00000
O O_11_1 0.00000 0.50000 0.00000
O O_11_2 0.09955 0.34565 0.79844
O O_11_3 0.17203 0.17203 0.33913

_iza_sc_Energy_eV_TO2 = 2.336813

_iza_sc_FrameworkDensity = 31.350395

_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 10 7.210331463 4.908361228 0.211237845 0.499998782 0.000000199 0.099551054 0.345647620 0.798439633 0.172029055 0.339125682 2.336813147
# Graph Descriptor
# 102
# 1
# 0 
# 3
# 0 6 0
# 0 12 0
# 0 31 0

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102_1_2 Dupes Run TOTOPOL

CIF file