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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_603227_bgbmin.cif
# energy = 0.106534
#FD = 24.73 T-atoms/1000 Angstroms^3

_cell_length_a           19.5300
_cell_length_b           12.8990
_cell_length_c           5.5371
_cell_angle_alpha        24.5403
_cell_angle_beta         158.5123
_cell_angle_gamma        160.8992
_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 0.27906 0.23896 0.51600
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.50000 0.50000 0.50000
O O_12_1 0.28619 0.45672 0.28712
O O_12_2 0.33895 1.01031 0.29560
Si Si2 0.15275 0.61255 0.51507
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.106534

_iza_sc_FrameworkDensity = 24.732267

_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 19.529994520 12.898984621 5.537130371 0.428308536 2.766561698 2.808221015 0.279056266 0.238957288 0.515998942 0.152753002 0.612546454 0.515066450 0.286187978 0.456717954 0.287116455 0.338950728 1.010311472 0.295599585 0.106534247
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 9 0
# 0 22 0
# 0 2 1
# 0 7 1
# 1 12 1
# 1 13 1

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2_2_603227 Dupes Run TOTOPOL

CIF file