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CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_94_bgbmin.cif
# energy = 2.311006
#FD = 20.18 T-atoms/1000 Angstroms^3

_cell_length_a           13.3480
_cell_length_b           13.3480
_cell_length_c           13.3480
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 3 2'
_symmetry_Int_Tables_number 214

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 -0.13965 -0.02474 0.05386
O O_11_1 -0.28402 0.00000 0.25000
O O_11_2 -0.04445 -0.08966 0.02149
O O_11_3 -0.12500 0.12500 0.37500

_iza_sc_Energy_eV_TO2 = 2.311006

_iza_sc_FrameworkDensity = 20.183470

_iza_sc_avgTD10 = 416.000

loop_
_iza_sc_CoordinationSequence
1 4 9 14 16 24 32 48 64 96 108 114 140 174 204 240

loop_
_iza_sc_VertexSymbols
3.4.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 9 13.347967400 -0.139653076 -0.024740971 0.053864922 -0.284022602 -0.044445973 -0.089660486 0.021486687 0.374999978 2.311005848
# Graph Descriptor
# 214
# 1
# 0 
# 3
# 0 3 0
# 0 5 0
# 0 39 0

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214_1_94 Dupes Run TOTOPOL

CIF file