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CIF file

# This CIF file was created by TO_anneal version 1.007

data_146_1_24_bgbmin.cif
# energy = 0.008679
#FD = 20.90 T-atoms/1000 Angstroms^3

_cell_length_a           7.9255
_cell_length_b           7.9255
_cell_length_c           7.9168
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R 3'
_symmetry_Int_Tables_number 146

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21610 0.00060 0.00000
O O_11_1 0.47425 0.33279 0.33333
O O_11_2 0.33524 0.00000 0.16572

_iza_sc_Energy_eV_TO2 = 0.008679

_iza_sc_FrameworkDensity = 20.897894

_iza_sc_avgTD10 = 979.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566

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

#MMJT_TO_anneal_parms 10 7.925547556 7.916820591 0.216102567 0.000602136 0.474246677 0.332794453 0.333333321 0.335243819 0.000000034 0.165717544 0.008679340
# Graph Descriptor
# 146
# 1
# 0 
# 2
# 0 7 0
# 0 12 0

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146_1_24 Dupes Run TOTOPOL

CIF file