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CIF file

# This CIF file was created by TO_anneal version 1.007

data_224_1_8_bgbmin.cif
# energy = 2.446280
#FD = 30.34 T-atoms/1000 Angstroms^3

_cell_length_a           11.6518
_cell_length_b           11.6518
_cell_length_c           11.6518
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P n -3 m:1'
_symmetry_Int_Tables_number 224

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.35588 0.15181 -0.01421
O O_11_1 0.50000 0.14752 0.00000
O O_11_2 0.41063 0.25000 -0.08937
O O_11_3 0.25518 0.25518 0.00331
O O_11_4 0.35356 0.12282 0.12282

_iza_sc_Energy_eV_TO2 = 2.446280

_iza_sc_FrameworkDensity = 30.343318

_iza_sc_avgTD10 = 976.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 38 59 88 122 160 206 264 326 384 446 520 602

loop_
_iza_sc_VertexSymbols
4.6.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 10 11.651791954 0.355879215 0.151811254 -0.014211598 0.147517617 -0.089369020 0.255176807 0.003311098 0.353560933 0.122815351 2.446280321
# Graph Descriptor
# 224
# 1
# 0 
# 4
# 0 5 0
# 0 22 0
# 0 38 0
# 0 46 0

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224_1_8 Dupes Run TOTOPOL

CIF file