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CIF file

# This CIF file was created by TO_anneal version 1.009

data_89_2_92514_bgbmin.cif
# energy = 0.805007
#FD = 28.45 T-atoms/1000 Angstroms^3

_cell_length_a           7.5811
_cell_length_b           7.5811
_cell_length_c           9.7860
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 2 2'
_symmetry_Int_Tables_number 89

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14020 0.33713 0.09382
O O_11_1 0.50000 0.00000 0.12196
O O_11_2 0.22684 0.00000 0.00000
O O_11_3 0.32533 0.32533 0.00000
O O_12_1 0.21316 0.28677 0.25000
Si Si2 0.16284 0.35981 0.40619
O O_22_1 0.50000 0.00000 0.37801
O O_22_2 0.50000 0.27315 0.50000
O O_22_3 0.17466 0.17466 0.50000

_iza_sc_Energy_eV_TO2 = 0.805007

_iza_sc_FrameworkDensity = 28.447997

_iza_sc_avgTD10 = 1234.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 43 76 114 159 211 267 325 400 481 555 646 752 
1 4 10 24 43 76 114 159 211 267 325 400 481 555 646 752

loop_
_iza_sc_VertexSymbols
4.7_{3}.4.7_{4}.7.7_{3}
4.7_{3}.4.7_{4}.7.7_{3}

#MMJT_TO_anneal_parms 17 7.581101485 9.785965248 0.140197741 0.337133847 0.093818575 0.162841626 0.359810255 0.406192282 0.121962720 0.226837662 0.325326495 0.213161869 0.286774658 0.250001175 0.378011088 0.273154454 0.174660514 0.805006988
# Graph Descriptor
# 89
# 2
# 0 0 
# 7
# 0 2 0
# 0 9 0
# 0 17 0
# 0 0 1
# 1 2 1
# 1 16 1
# 1 18 1

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89_2_92514 Dupes Run TOTOPOL

CIF file