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CIF file

# This CIF file was created by TO_anneal version 1.009

data_114_2_12319_bgbmin.cif
# energy = 0.811203
#FD = 30.56 T-atoms/1000 Angstroms^3

_cell_length_a           5.2546
_cell_length_b           5.2546
_cell_length_c           11.8520
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 c'
_symmetry_Int_Tables_number 114

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27334 0.30806 0.17484
O O_11_1 0.00000 0.00000 0.38012
O O_11_2 0.22891 0.50000 0.28085
O O_12_1 0.06355 0.25027 0.07612
Si Si2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.811203

_iza_sc_FrameworkDensity = 30.558691

_iza_sc_avgTD10 = 1633.400

loop_
_iza_sc_CoordinationSequence
1 4 12 29 69 99 148 207 274 353 436 517 626 734 845 992 
1 4 12 32 68 100 154 208 284 348 428 536 618 740 872 960

loop_
_iza_sc_VertexSymbols
5.5.6.9_{4}.6.9_{6}
5.5.9_{7}.9_{7}.9_{7}.9_{7}

#MMJT_TO_anneal_parms 12 5.254562295 11.852014121 0.273338813 0.308064027 0.174843121 0.380122959 0.228909527 0.499999911 0.280845142 0.063545126 0.250271368 0.076119252 0.811203249
# Graph Descriptor
# 114
# 2
# 0 8 
# 3
# 0 4 0
# 0 13 0
# 0 14 1

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114_2_12319 Dupes Run TOTOPOL

CIF file