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CIF file

# This CIF file was created by TO_anneal version 1.007

data_224-2_1_8_bgbmin.cif
# energy = 1.692458
#FD = 27.71 T-atoms/1000 Angstroms^3

_cell_length_a           12.0099
_cell_length_b           12.0099
_cell_length_c           12.0099
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n -3 m'
_symmetry_Int_Tables_number 224
_space_group.IT_coordinate_system_code '2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.61875 0.44128 0.26463
O O_11_1 0.75000 0.40210 0.25000
O O_11_2 0.63966 0.50000 0.13966
O O_11_3 0.55231 0.55231 0.31922
O O_11_4 0.56231 0.32155 0.32155

_iza_sc_Energy_eV_TO2 = 1.692458

_iza_sc_FrameworkDensity = 27.709383

_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 12.009865002 0.618751211 0.441282722 0.264630152 0.402101448 0.139661772 0.552308128 0.319218778 0.562306525 0.321550590 1.692457534
# Graph Descriptor
# 224-2
# 1
# 0 
# 4
# 0 5 0
# 0 22 0
# 0 38 0
# 0 46 0

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224-2_1_8 Dupes Run TOTOPOL

CIF file