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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_246071_bgbmin.cif
# energy = 0.108191
#FD = 25.19 T-atoms/1000 Angstroms^3

_cell_length_a           7.0675
_cell_length_b           8.4565
_cell_length_c           5.4005
_cell_angle_alpha        90.0000
_cell_angle_beta         100.3208
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22248 0.06303 0.04137
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.32303 0.02361 0.33034
O O_12_1 0.25008 0.75006 0.49970
Si Si2 0.27761 0.56309 0.45855
O O_22_1 0.50000 0.50000 0.00000
O O_22_2 0.17699 0.52333 0.16973

_iza_sc_Energy_eV_TO2 = 0.108191

_iza_sc_FrameworkDensity = 25.193328

_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 19 7.067510670 8.456517770 5.400458927 1.750927402 0.222482138 0.063027798 0.041366886 0.277607647 0.563085467 0.458547120 0.323034294 0.023612540 0.330344548 0.250077888 0.750063102 0.499699780 0.176993003 0.523330031 0.169728114 0.108191296
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 21 0
# 0 24 1
# 1 18 1
# 1 23 1

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13_2_246071 Dupes Run TOTOPOL

CIF file