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CIF file

# This CIF file was created by TO_anneal version 1.007

data_95a_1_137_bgbmin.cif
# energy = 4.542380
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.6100
_cell_length_b           5.6100
_cell_length_c           7.6258
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 43 2 2'
_symmetry_Int_Tables_number 95

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23391 0.23391 0.57204
O O_11_1 0.22986 0.09388 0.89324
O O_11_2 0.37038 0.00000 0.75000
O O_11_3 0.50000 0.26216 0.50000

_iza_sc_Energy_eV_TO2 = 4.542380

_iza_sc_FrameworkDensity = 33.333326

_iza_sc_avgTD10 = 1138.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 47 74 105 145 190 239 299 362 428 507 589 673

loop_
_iza_sc_VertexSymbols
4.8.4.8_{5}.8_{6}.8_{8}

#MMJT_TO_anneal_parms 10 5.609984694 7.625845192 0.233912533 0.233912264 0.572041444 0.229857206 0.093880148 0.893237872 0.370377538 0.262156897 4.542379795
# Graph Descriptor
# 95
# 1
# 0 
# 3
# 0 10 0
# 0 18 0
# 0 26 0

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95a_1_137 Dupes Run TOTOPOL

CIF file