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CIF file

# This CIF file was created by TO_anneal version 1.007

data_70_1_113_bgbmin.cif
# energy = 2.085123
#FD = 31.50 T-atoms/1000 Angstroms^3

_cell_length_a           17.9967
_cell_length_b           18.0015
_cell_length_c           3.1355
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'F d d d:1'
_symmetry_Int_Tables_number 70

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07145 0.07141 0.28751
O O_11_1 0.00000 0.10334 1.00000
O O_11_2 0.10345 0.00000 1.00000
O O_11_3 0.12500 0.12500 0.12500
O O_11_4 0.12500 0.12500 0.62500

_iza_sc_Energy_eV_TO2 = 2.085123

_iza_sc_FrameworkDensity = 31.502117

_iza_sc_avgTD10 = 1499.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 84 136 188 247 328 429 514 604 728 867 985

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 8 17.996692566 18.001474448 3.135519157 0.071450195 0.071408947 0.287512834 0.103343620 0.103447182 2.085122832
# Graph Descriptor
# 70
# 1
# 0 
# 4
# 0 8 0
# 0 11 0
# 0 16 0
# 0 17 0

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70_1_113 Dupes Run TOTOPOL

CIF file