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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_20048_bgbmin.cif
# energy = 0.660190
#FD = 30.74 T-atoms/1000 Angstroms^3

_cell_length_a           4.5784
_cell_length_b           5.5620
_cell_length_c           5.1784
_cell_angle_alpha        90.0000
_cell_angle_beta         99.3266
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16383 0.25000 0.00000
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.49638 0.25000 0.93140
O O_12_2 0.00000 0.25000 0.69871
Si Si2 0.62651 0.25000 0.65132
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.660190

_iza_sc_FrameworkDensity = 30.739296

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564 
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 12 4.578439982 5.561989605 5.178425515 1.733575521 0.163831580 0.000000102 0.626507795 0.651323793 0.496382833 0.931399259 0.000000818 0.698707326 0.660189973
# Graph Descriptor
# 11
# 2
# 10 10 
# 4
# 0 9 0
# 0 2 1
# 0 8 1
# 1 13 1

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11_2_20048 Dupes Run TOTOPOL

CIF file