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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_15847_bgbmin.cif
# energy = 0.844222
#FD = 23.23 T-atoms/1000 Angstroms^3

_cell_length_a           9.0446
_cell_length_b           9.3857
_cell_length_c           15.3841
_cell_angle_alpha        90.0000
_cell_angle_beta         164.7087
_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 0.28277 0.08500 0.74359
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.04423 0.25000 0.61227
O O_12_1 0.00038 0.10230 0.15896
O O_12_2 0.00098 0.01102 0.34004
Si Si2 0.17424 0.11424 0.35840
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.56278 0.25000 0.60272

_iza_sc_Energy_eV_TO2 = 0.844222

_iza_sc_FrameworkDensity = 23.227765

_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 9.044569283 9.385742638 15.384123060 2.874709514 0.282766090 0.085003507 0.743594324 0.174242876 0.114236455 0.358395474 0.044225551 0.612274020 0.000376117 0.102303556 0.158957736 0.000975371 0.011024877 0.340038870 0.562780828 0.602718501 0.844221727
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 10 0
# 0 18 0
# 0 4 1
# 0 10 1
# 1 13 1
# 1 18 1

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11_2_15847 Dupes Run TOTOPOL

CIF file