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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_15850_bgbmin.cif
# energy = 0.391314
#FD = 29.96 T-atoms/1000 Angstroms^3

_cell_length_a           6.5388
_cell_length_b           11.1206
_cell_length_c           4.6901
_cell_angle_alpha        90.0000
_cell_angle_beta         51.5310
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.12937 0.63911
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.15454 0.25000 0.38366
O O_12_1 0.71279 0.13368 0.74149
O O_12_2 0.94258 0.12535 0.03058
Si Si2 0.66109 0.12453 0.44221
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.51124 0.25000 0.48618

_iza_sc_Energy_eV_TO2 = 0.391314

_iza_sc_FrameworkDensity = 29.960680

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 20 6.538768681 11.120567419 4.690123653 0.899385438 0.000000896 0.129371656 0.639108203 0.661089518 0.124533417 0.442214590 0.154542465 0.383664492 0.712793384 0.133683481 0.741491496 0.942580543 0.125350234 0.030584442 0.511239827 0.486178151 0.391314426
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 10 0
# 0 18 0
# 0 6 1
# 0 7 1
# 1 13 1
# 1 18 1

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11_2_15850 Dupes Run TOTOPOL

CIF file