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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_246070_bgbmin.cif
# energy = 0.377680
#FD = 29.45 T-atoms/1000 Angstroms^3

_cell_length_a           7.2162
_cell_length_b           7.6979
_cell_length_c           5.0078
_cell_angle_alpha        90.0000
_cell_angle_beta         77.5380
_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 0.21122 0.07638 0.00000
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.30454 -0.06298 -0.22833
O O_12_1 0.26730 0.25303 -0.18199
Si Si2 0.28346 0.56524 0.14466
O O_22_1 0.50000 0.50000 0.50000
O O_22_2 0.18365 0.42577 0.38039

_iza_sc_Energy_eV_TO2 = 0.377680

_iza_sc_FrameworkDensity = 29.451938

_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 7.216193783 7.697928693 5.007819751 1.353294163 0.211224629 0.076377647 0.000000105 0.283461118 0.565242229 0.144664431 0.304537225 -0.062983946 -0.228333725 0.267304590 0.253028952 -0.181992947 0.183653987 0.425770591 0.380385641 0.377679826
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 21 0
# 0 24 1
# 1 17 1
# 1 23 1

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13_2_246070 Dupes Run TOTOPOL

CIF file