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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_265761_bgbmin.cif
# energy = 0.498229
#FD = 26.63 T-atoms/1000 Angstroms^3

_cell_length_a           10.3313
_cell_length_b           4.5247
_cell_length_c           9.7310
_cell_angle_alpha        90.0000
_cell_angle_beta         150.3095
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27885 0.57937 0.18382
O O_11_1 0.00000 0.50000 0.50000
O O_11_2 0.50000 0.50000 0.00000
O O_12_1 0.28101 0.37951 0.03197
O O_12_2 0.36623 0.92541 0.24794
Si Si2 0.50000 0.12304 0.25000

_iza_sc_Energy_eV_TO2 = 0.498229

_iza_sc_FrameworkDensity = 26.629648

_iza_sc_avgTD10 = 958.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 10 24 40 64 90 120 160 200 244 300 354 412 484 552

loop_
_iza_sc_VertexSymbols
4.8_{6}.6.6.6.6
4.4.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 14 10.331277326 4.524724752 9.731034628 2.623396391 0.278852272 0.579365312 0.183817846 0.123039410 0.281011261 0.379508762 0.031967754 0.366234368 0.925410850 0.247943398 0.498228850
# Graph Descriptor
# 13
# 2
# 0 2 
# 4
# 0 11 0
# 0 18 0
# 0 0 1
# 0 1 1

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13_2_265761 Dupes Run TOTOPOL

CIF file