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CIF file

# This CIF file was created by TO_anneal version 1.007

data_102_1_1_bgbmin.cif
# energy = 3.189201
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.7753
_cell_length_b           6.7753
_cell_length_c           5.2282
_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 0.06253 0.29641 0.00000
O O_11_1 0.00000 0.50000 0.00000
O O_11_2 0.00000 0.30825 0.68085
O O_11_3 0.37078 0.37078 0.61022

_iza_sc_Energy_eV_TO2 = 3.189201

_iza_sc_FrameworkDensity = 33.333333

_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 6.775301488 5.228221684 0.062529230 0.296408021 0.000000341 0.000000002 0.308249577 0.680847864 0.370779151 0.610219961 3.189201310
# Graph Descriptor
# 102
# 1
# 0 
# 3
# 0 6 0
# 0 12 0
# 0 28 0

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102_1_1 Dupes Run TOTOPOL

CIF file