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CIF file

# This CIF file was created by TO_anneal version 1.007

data_70-2_1_19_bgbmin.cif
# energy = 2.505244
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           14.3379
_cell_length_b           14.8331
_cell_length_c           4.5139
_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 0.07104 0.02467 0.32661
O O_11_1 0.12500 0.12500 0.37169
O O_11_2 0.12500 -0.04113 0.12500
O O_11_3 0.12500 -0.03006 0.62500
O O_11_4 0.00000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 2.505244

_iza_sc_FrameworkDensity = 33.333331

_iza_sc_avgTD10 = 1358.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 73 123 171 224 299 392 471 557 675 806 917

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{10}

#MMJT_TO_anneal_parms 9 14.337852954 14.833104424 4.513932772 0.071040835 0.024668583 0.326606137 0.371686310 -0.041134846 -0.030056785 2.505243847
# Graph Descriptor
# 70-2
# 1
# 0 
# 4
# 0 5 0
# 0 8 0
# 0 9 0
# 0 14 0

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70-2_1_19 Dupes Run TOTOPOL

CIF file