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CIF file

# This CIF file was created by TO_anneal version 1.007

data_76_1_5_bgbmin.cif
# energy = 0.624555
#FD = 23.61 T-atoms/1000 Angstroms^3

_cell_length_a           6.1454
_cell_length_b           6.1454
_cell_length_c           4.4858
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41'
_symmetry_Int_Tables_number 76

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15741 0.49783 0.00000
O O_11_1 0.07695 0.50000 0.33791
O O_11_2 0.30442 0.28312 0.06662

_iza_sc_Energy_eV_TO2 = 0.624555

_iza_sc_FrameworkDensity = 23.611287

_iza_sc_avgTD10 = 1125.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 10 6.145432487 4.485753707 0.157406909 0.497827156 0.076947765 0.499999992 0.337906324 0.304421282 0.283117396 0.066617259 0.624554624
# Graph Descriptor
# 76
# 1
# 0 
# 2
# 0 5 0
# 0 13 0

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76_1_5 Dupes Run TOTOPOL

CIF file