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CIF file

# This CIF file was created by TO_anneal version 1.009

data_18_2_439_bgbmin.cif
# energy = 0.510477
#FD = 28.41 T-atoms/1000 Angstroms^3

_cell_length_a           11.8371
_cell_length_b           4.8111
_cell_length_c           4.9448
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21 21 2'
_symmetry_Int_Tables_number 18

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07837 0.26904 0.86251
O O_11_1 0.50000 0.50000 0.23600
O O_11_2 0.50000 0.00000 0.00003
O O_12_1 0.20103 0.18707 0.99997
O O_12_2 0.38202 0.00003 0.34820
Si Si2 0.26376 0.16045 0.31828
O O_22_1 0.29812 0.44423 0.48332

_iza_sc_Energy_eV_TO2 = 0.510477

_iza_sc_FrameworkDensity = 28.408750

_iza_sc_avgTD10 = 1125.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650 
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 20 11.837137395 4.811083939 4.944794337 0.078365735 0.269044226 0.862512245 0.263755685 0.160454814 0.318276597 0.236000402 0.000028963 0.201033895 0.187068299 0.999967697 0.382018231 0.000025756 0.348195119 0.298123003 0.444231397 0.483317469 0.510476569
# Graph Descriptor
# 18
# 2
# 0 0 
# 5
# 0 3 0
# 0 6 0
# 0 1 1
# 0 16 1
# 1 16 1

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18_2_439 Dupes Run TOTOPOL

CIF file