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CIF file

# This CIF file was created by TO_anneal version 1.007

data_50-2_1_63_bgbmin.cif
# energy = 1.315073
#FD = 26.09 T-atoms/1000 Angstroms^3

_cell_length_a           8.8881
_cell_length_b           8.8894
_cell_length_c           3.8804
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b a n'
_symmetry_Int_Tables_number 50
_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 0.09829 0.09834 0.20000
O O_11_1 0.25000 0.03678 0.00000
O O_11_2 0.03668 0.25000 0.00000
O O_11_3 0.00000 0.50000 0.00000
O O_11_4 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 1.315073

_iza_sc_FrameworkDensity = 26.093579

_iza_sc_avgTD10 = 1295.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 76 118 162 213 280 361 432 510 610 719 819

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 8 8.888149966 8.889361063 3.880381465 0.098294076 0.098337760 0.199998585 0.036782436 0.036682852 1.315072798
# Graph Descriptor
# 50-2
# 1
# 0 
# 4
# 0 5 0
# 0 11 0
# 0 15 0
# 0 16 0

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50-2_1_63 Dupes Run TOTOPOL

CIF file