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CIF file

# This CIF file was created by TO_anneal version 1.007

data_148-2_1_19_bgbmin.cif
# energy = 2.616947
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.8080
_cell_length_b           5.8080
_cell_length_c           5.8080
_cell_angle_alpha        102.3157
_cell_angle_beta         102.3157
_cell_angle_gamma        102.3157
_symmetry_space_group_name_H-M  'R -3'
_symmetry_Int_Tables_number 148
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29169 0.54354 0.15277
O O_11_1 0.40456 0.32743 0.18538
O O_11_2 0.50000 1.00000 0.00000
O O_11_3 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 2.616947

_iza_sc_FrameworkDensity = 33.333325

_iza_sc_avgTD10 = 1363.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 46 82 120 176 230 302 366 462 536 656 736 884

loop_
_iza_sc_VertexSymbols
3.7.7.7.7_{2}.7_{2}

#MMJT_TO_anneal_parms 8 5.807977708 1.785745872 0.291689148 0.543540421 0.152768916 0.404556493 0.327427249 0.185381450 2.616947297
# Graph Descriptor
# 148-2
# 1
# 0 
# 3
# 0 9 0
# 0 34 0
# 0 37 0

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148-2_1_19 Dupes Run TOTOPOL

CIF file