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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_15826_bgbmin.cif
# energy = 0.023921
#FD = 17.83 T-atoms/1000 Angstroms^3

_cell_length_a           7.2184
_cell_length_b           8.6092
_cell_length_c           7.2185
_cell_angle_alpha        90.0000
_cell_angle_beta         90.5060
_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 0.00000 0.06235 0.28893
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.00000 0.25000 0.28952
O O_12_1 0.18230 0.00000 0.18232
O O_12_2 0.81504 0.00001 0.18496
Si Si2 0.28893 0.06235 0.00000
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.28951 0.25000 0.00000

_iza_sc_Energy_eV_TO2 = 0.023921

_iza_sc_FrameworkDensity = 17.834218

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 20 7.218399114 8.609221469 7.218518839 1.579628482 0.000000000 0.062350962 0.288932187 0.288931821 0.062353021 0.000000000 0.000000000 0.289517934 0.182299080 0.000001326 0.182318509 0.815039784 0.000007810 0.184961221 0.289509778 0.000000000 0.023920914
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 10 0
# 0 18 0
# 0 0 1
# 0 9 1
# 1 12 1
# 1 18 1

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11_2_15826 Dupes Run TOTOPOL

CIF file