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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_450_bgbmin.cif
# energy = 2.162282
#FD = 32.45 T-atoms/1000 Angstroms^3

_cell_length_a           5.8966
_cell_length_b           5.8966
_cell_length_c           5.8966
_cell_angle_alpha        103.4282
_cell_angle_beta         103.4282
_cell_angle_gamma        103.4282
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_Int_Tables_number 155
_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 0.70507 0.23020 0.18031
O O_11_1 0.74648 0.58360 0.00000
O O_11_2 0.30571 0.69429 0.00000
O O_11_3 0.84304 0.15696 0.00000

_iza_sc_Energy_eV_TO2 = 2.162282

_iza_sc_FrameworkDensity = 32.452703

_iza_sc_avgTD10 = 1300.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 48 79 119 164 218 283 351 429 514 608 710 816

loop_
_iza_sc_VertexSymbols
4.8.4.8.6.8_{2}

#MMJT_TO_anneal_parms 10 5.896628120 1.805162873 0.705065055 0.230197410 0.180307410 0.746484703 0.583599676 0.000000029 0.694293110 0.156960376 2.162282426
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 15 0
# 0 40 0
# 0 49 0

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155-2_1_450 Dupes Run TOTOPOL

CIF file