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CIF file

# This CIF file was created by TO_anneal version 1.007

data_2_1_69_bgbmin.cif
# energy = 2.161871
#FD = 22.74 T-atoms/1000 Angstroms^3

_cell_length_a           7.4413
_cell_length_b           5.1359
_cell_length_c           4.1730
_cell_angle_alpha        87.6803
_cell_angle_beta         126.0647
_cell_angle_gamma        127.8740
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27843 0.14752 0.53494
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.00000 1.00000 0.50000
O O_11_3 0.50000 0.50000 0.50000
O O_11_4 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 2.161871

_iza_sc_FrameworkDensity = 22.739141

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0

#MMJT_TO_anneal_parms 9 7.441328941 5.135947261 4.172952459 1.530309586 2.200243511 2.231823053 0.278425741 0.147515126 0.534936203 2.161871448
# Graph Descriptor
# 2
# 1
# 0 
# 4
# 0 9 0
# 0 10 0
# 0 22 0
# 0 23 0

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2_1_69 Dupes Run TOTOPOL

CIF file