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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_38265_bgbmin.cif
# energy = 0.885307
#FD = 23.75 T-atoms/1000 Angstroms^3

_cell_length_a           13.8597
_cell_length_b           9.4610
_cell_length_c           7.7060
_cell_angle_alpha        90.0000
_cell_angle_beta         160.5291
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27591 0.07162 0.37407
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.17533 0.06451 0.99999
O O_12_2 0.38349 0.00170 1.00000
O O_12_3 0.22980 0.23474 0.34870
Si Si2 0.25036 0.09974 0.92875
O O_22_1 1.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.885307

_iza_sc_FrameworkDensity = 23.751719

_iza_sc_avgTD10 = 969.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559 
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 19 13.859703508 9.461023523 7.706047620 2.801761899 0.275911707 0.071617149 0.374069414 0.250358812 0.099743644 0.928745106 0.175330063 0.064507765 0.999990501 0.383490923 0.001704845 0.999999788 0.229797812 0.234741405 0.348701001 0.885307226
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 14 1
# 0 19 1
# 1 10 1

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14_2_38265 Dupes Run TOTOPOL

CIF file