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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_245910_bgbmin.cif
# energy = 0.514451
#FD = 26.34 T-atoms/1000 Angstroms^3

_cell_length_a           7.3026
_cell_length_b           7.4014
_cell_length_c           5.6268
_cell_angle_alpha        90.0000
_cell_angle_beta         92.9073
_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 0.22185 0.00087 0.02667
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.32614 0.01693 -0.21392
O O_12_1 0.25685 0.78820 0.00266
Si Si2 0.28342 0.57074 0.00376
O O_22_1 0.50000 0.50000 0.50000
O O_22_2 0.18911 0.49707 0.24757

_iza_sc_Energy_eV_TO2 = 0.514451

_iza_sc_FrameworkDensity = 26.338958

_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 7.302555248 7.401370562 5.626829002 1.621537444 0.221847839 0.000874422 0.026669512 0.283417245 0.570740595 0.003763468 0.326138847 0.016929992 -0.213918196 0.256847350 0.788203126 0.002656148 0.189105646 0.497073073 0.247571768 0.514451056
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 21 0
# 0 2 1
# 1 17 1
# 1 23 1

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13_2_245910 Dupes Run TOTOPOL

CIF file