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CIF file

# This CIF file was created by TO_anneal version 1.007

data_95a_1_152_bgbmin.cif
# energy = 1.481038
#FD = 25.23 T-atoms/1000 Angstroms^3

_cell_length_a           7.0730
_cell_length_b           7.0730
_cell_length_c           6.3382
_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 0.27415 0.02362 0.51231
O O_11_1 0.17610 0.17596 0.92446
O O_11_2 0.50000 0.01235 0.50000
O O_11_3 0.21288 0.00000 0.75000

_iza_sc_Energy_eV_TO2 = 1.481038

_iza_sc_FrameworkDensity = 25.229727

_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 7.073043930 6.338182171 0.274153240 0.023624557 0.512310400 0.176101996 0.175958383 0.924461245 0.012353632 0.212879588 1.481037846
# Graph Descriptor
# 95
# 1
# 0 
# 3
# 0 10 0
# 0 21 0
# 0 24 0

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95a_1_152 Dupes Run TOTOPOL

CIF file