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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_39679_bgbmin.cif
# energy = 0.219367
#FD = 22.79 T-atoms/1000 Angstroms^3

_cell_length_a           11.3032
_cell_length_b           13.1478
_cell_length_c           5.5022
_cell_angle_alpha        90.0000
_cell_angle_beta         154.5773
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.17436 1.00000
O O_11_1 0.25000 0.25000 0.50000
O O_12_1 0.38664 0.09945 1.00000
Si Si2 0.18755 0.00000 0.60612
O O_22_1 0.00000 0.00000 1.00000
O O_22_2 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.219367

_iza_sc_FrameworkDensity = 22.790157

_iza_sc_avgTD10 = 1117.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 72 106 140 187 234 289 350 418 486 569 650 
1 4 11 26 48 71 105 143 184 234 292 347 417 491 564 650

loop_
_iza_sc_VertexSymbols
4.5.5.5.8.8
4.8_{4}.5.8_{4}.5.8_{4}

#MMJT_TO_anneal_parms 10 11.303191562 13.147773845 5.502182287 2.697882192 0.174364826 0.187550412 0.606117540 0.386640292 0.099452689 0.999999955 0.219367419
# Graph Descriptor
# 12
# 2
# 6 16 
# 4
# 0 16 0
# 0 0 1
# 1 3 1
# 1 4 1

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12_2_39679 Dupes Run TOTOPOL

CIF file