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CIF file

# This CIF file was created by TO_anneal version 1.007

data_208_1_172_bgbmin.cif
# energy = 1.878547
#FD = 22.81 T-atoms/1000 Angstroms^3

_cell_length_a           10.1703
_cell_length_b           10.1703
_cell_length_c           10.1703
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 3 2'
_symmetry_Int_Tables_number 208

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.35011 0.35011 0.00000
O O_11_1 0.50000 0.36783 0.00000
O O_11_2 0.36783 0.50000 0.00000
O O_11_3 0.25000 0.36181 -0.13819
O O_11_4 0.36183 0.25000 0.13817

_iza_sc_Energy_eV_TO2 = 1.878547

_iza_sc_FrameworkDensity = 22.814714

_iza_sc_avgTD10 = 1220.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 62 104 152 214 278 342 422 516 600 706 824

loop_
_iza_sc_VertexSymbols
4.4.4.9_{8}.9_{4}.9_{4}

#MMJT_TO_anneal_parms 8 10.170260394 0.350109682 0.350113938 0.000000000 0.367834610 0.367825125 -0.138186385 0.138174708 1.878547356
# Graph Descriptor
# 208
# 1
# 0 
# 4
# 0 6 0
# 0 8 0
# 0 25 0
# 0 34 0

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208_1_172 Dupes Run TOTOPOL

CIF file