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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_39801_bgbmin.cif
# energy = 0.198524
#FD = 23.81 T-atoms/1000 Angstroms^3

_cell_length_a           4.7896
_cell_length_b           13.1356
_cell_length_c           5.3716
_cell_angle_alpha        90.0000
_cell_angle_beta         96.1268
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.17257 1.00000
O O_11_1 0.25000 0.25000 1.00000
O O_12_1 0.41104 0.09859 0.76348
Si Si2 0.20122 0.00000 0.76165
O O_22_1 0.00000 0.00000 0.50000
O O_22_2 0.00000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.198524

_iza_sc_FrameworkDensity = 23.808335

_iza_sc_avgTD10 = 1117.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 72 106 140 187 234 289 350 418 486 569 650 
1 4 11 26 48 71 105 143 184 234 292 347 417 491 564 650

loop_
_iza_sc_VertexSymbols
4.5.5.5.8.8
4.8_{4}.5.8_{4}.5.8_{4}

#MMJT_TO_anneal_parms 10 4.789563237 13.135599532 5.371590109 1.677728385 0.172574466 0.201220149 0.761654402 0.411043739 0.098589368 0.763475248 0.198524270
# Graph Descriptor
# 12
# 2
# 6 16 
# 4
# 0 17 0
# 0 0 1
# 1 4 1
# 1 5 1

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12_2_39801 Dupes Run TOTOPOL

CIF file