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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_14476_bgbmin.cif
# energy = 0.774126
#FD = 21.02 T-atoms/1000 Angstroms^3

_cell_length_a           7.0388
_cell_length_b           9.6933
_cell_length_c           10.1276
_cell_angle_alpha        90.0000
_cell_angle_beta         33.4150
_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 0.05985 0.08893 0.10224
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.00000 0.25000 0.12555
O O_12_1 0.38681 0.10237 0.00000
O O_12_2 0.00006 0.00002 0.26270
Si Si2 0.82328 0.09081 0.72472
O O_22_1 1.00000 0.00000 0.50000
O O_22_2 0.97479 0.25000 0.63740

_iza_sc_Energy_eV_TO2 = 0.774126

_iza_sc_FrameworkDensity = 21.023301

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 20 7.038795952 9.693256330 10.127603120 0.583201495 0.059854953 0.088929559 0.102237196 0.823280857 0.090811826 0.724721033 0.000001373 0.125551806 0.386811209 0.102366631 0.000002016 0.000057925 0.000019927 0.262703599 0.974786335 0.637404039 0.774125854
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 2 1
# 0 13 1
# 1 16 1
# 1 18 1

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11_2_14476 Dupes Run TOTOPOL

CIF file