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CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_90_bgbmin.cif
# energy = 2.581266
#FD = 10.46 T-atoms/1000 Angstroms^3

_cell_length_a           16.6178
_cell_length_b           16.6178
_cell_length_c           16.6178
_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 -0.15709 -0.08101 -0.04274
O O_11_1 -0.30442 0.00000 0.25000
O O_11_2 -0.08047 -0.11125 0.00504
O O_11_3 -0.31854 -0.06854 0.12500

_iza_sc_Energy_eV_TO2 = 2.581266

_iza_sc_FrameworkDensity = 10.459737

_iza_sc_avgTD10 = 414.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 16 24 32 48 64 96 108 114 140 174 204 240

loop_
_iza_sc_VertexSymbols
3.6_{2}.4.6_{2}.4.20_{131}

#MMJT_TO_anneal_parms 9 16.617798851 -0.157091804 -0.081006484 -0.042736602 -0.304417739 -0.080470718 -0.111249755 0.005041577 -0.068539940 2.581266430
# Graph Descriptor
# 214
# 1
# 0 
# 3
# 0 3 0
# 0 5 0
# 0 31 0

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214_1_90 Dupes Run TOTOPOL

CIF file