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CIF file

# This CIF file was created by TO_anneal version 1.007

data_95a_1_151_bgbmin.cif
# energy = 0.295191
#FD = 29.38 T-atoms/1000 Angstroms^3

_cell_length_a           6.1015
_cell_length_b           6.1015
_cell_length_c           7.3135
_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 0.29384 0.10684 0.42434
O O_11_1 0.22928 0.08417 0.92393
O O_11_2 0.50000 0.25845 0.50000
O O_11_3 0.40065 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.295191

_iza_sc_FrameworkDensity = 29.382556

_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 6.101494222 7.313546139 0.293842900 0.106841308 0.424341929 0.229276605 0.084168669 0.923926829 0.258446810 0.400652054 0.295191172
# Graph Descriptor
# 95
# 1
# 0 
# 3
# 0 10 0
# 0 21 0
# 0 23 0

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95a_1_151 Dupes Run TOTOPOL

CIF file