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CIF file

# This CIF file was created by TO_anneal version 1.007

data_70-2_1_148_bgbmin.cif
# energy = 1.607658
#FD = 27.61 T-atoms/1000 Angstroms^3

_cell_length_a           18.7671
_cell_length_b           17.0285
_cell_length_c           3.6269
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F d d d'
_symmetry_Int_Tables_number 70
_space_group.IT_coordinate_system_code '2abc'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.04275 -0.05971 0.69964
O O_11_1 0.12500 -0.03550 0.62500
O O_11_2 0.01481 -0.12500 0.37500
O O_11_3 0.00000 0.00000 0.50000
O O_11_4 0.00000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 1.607658

_iza_sc_FrameworkDensity = 27.608319

_iza_sc_avgTD10 = 1410.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 50 84 130 180 234 303 386 465 552 658 772 886

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

#MMJT_TO_anneal_parms 8 18.767120135 17.028529696 3.626897066 0.042753672 -0.059714490 0.699640176 -0.035500341 0.014806555 1.607658272
# Graph Descriptor
# 70-2
# 1
# 0 
# 4
# 0 9 0
# 0 10 0
# 0 15 0
# 0 16 0

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70-2_1_148 Dupes Run TOTOPOL

CIF file