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CIF file

# This CIF file was created by TO_anneal version 1.007

data_224_1_16_bgbmin.cif
# energy = 4.594285
#FD = 32.34 T-atoms/1000 Angstroms^3

_cell_length_a           9.0536
_cell_length_b           9.0536
_cell_length_c           9.0536
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P n -3 m:1'
_symmetry_Int_Tables_number 224

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45056 0.25000 0.04944
O O_11_1 0.27600 0.27600 0.08102
O O_11_2 0.39929 0.09592 -0.09592

_iza_sc_Energy_eV_TO2 = 4.594285

_iza_sc_FrameworkDensity = 32.340660

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6

#MMJT_TO_anneal_parms 6 9.053589250 0.049435415 0.276004491 0.081019269 0.399293613 -0.095924489 4.594284540
# Graph Descriptor
# 224
# 1
# 6 
# 2
# 0 28 0
# 0 29 0

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224_1_16 Dupes Run TOTOPOL

CIF file