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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_537553_bgbmin.cif
# energy = 0.105854
#FD = 24.50 T-atoms/1000 Angstroms^3

_cell_length_a           20.9546
_cell_length_b           16.8560
_cell_length_c           10.1165
_cell_angle_alpha        166.2533
_cell_angle_beta         19.8013
_cell_angle_gamma        168.5788
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12945 0.31992 0.40850
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.00000 0.50000 1.00000
O O_12_1 -0.00056 -0.13802 0.02942
O O_12_2 0.46992 1.07598 0.40665
Si Si2 0.24503 0.42898 0.84016
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.105854

_iza_sc_FrameworkDensity = 24.499782

_iza_sc_avgTD10 = 962.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562 
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{12}
4.6.4.6.6.10_{12}

#MMJT_TO_anneal_parms 18 20.954610723 16.855980665 10.116523574 2.901668038 0.345597830 2.942255244 0.129449765 0.319915608 0.408496209 0.245028760 0.428977661 0.840158618 -0.000557719 -0.138018531 0.029423035 0.469919166 1.075979278 0.406652678 0.105854384
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 9 0
# 0 14 0
# 0 10 1
# 0 26 1
# 1 10 1
# 1 22 1

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2_2_537553 Dupes Run TOTOPOL

CIF file