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CIF file

# This CIF file was created by TO_anneal version 1.007

data_70-2_1_101_bgbmin.cif
# energy = 2.062996
#FD = 32.90 T-atoms/1000 Angstroms^3

_cell_length_a           16.8118
_cell_length_b           11.0828
_cell_length_c           5.2195
_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 0.03240 -0.00991 0.21297
O O_11_1 0.12500 -0.02784 0.12500
O O_11_2 0.00000 -0.12500 0.37500
O O_11_3 0.00000 0.12500 0.12500
O O_11_4 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 2.062996

_iza_sc_FrameworkDensity = 32.904780

_iza_sc_avgTD10 = 1478.000

loop_
_iza_sc_CoordinationSequence
1 4 11 27 54 89 135 188 250 320 399 486 582 686 799 920

loop_
_iza_sc_VertexSymbols
4.6.6.8.6.8_{7}

#MMJT_TO_anneal_parms 9 16.811790242 11.082829718 5.219469512 0.032404576 -0.009913389 0.212967928 -0.027844515 0.000000195 0.000000036 2.062995963
# Graph Descriptor
# 70-2
# 1
# 0 
# 4
# 0 8 0
# 0 10 0
# 0 12 0
# 0 15 0

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70-2_1_101 Dupes Run TOTOPOL

CIF file