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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_651498_bgbmin.cif
# energy = 0.033021
#FD = 21.03 T-atoms/1000 Angstroms^3

_cell_length_a           18.1028
_cell_length_b           4.9108
_cell_length_c           9.4986
_cell_angle_alpha        42.1402
_cell_angle_beta         157.5851
_cell_angle_gamma        143.7753
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00035 0.44454 0.25768
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.23425 0.80798 0.46125
O O_12_2 -0.18030 1.25673 0.88605
O O_12_3 -0.08223 0.69466 1.13074
Si Si2 0.25115 0.09279 0.23759
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.033021

_iza_sc_FrameworkDensity = 21.025527

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 18.102807785 4.910840392 9.498550487 0.735485460 2.750379678 2.509352696 0.000348440 0.444538876 0.257676220 0.251150854 0.092792106 0.237588211 0.234248624 0.807980810 0.461246164 -0.180302919 1.256730783 0.886047855 -0.082227710 0.694661303 1.130735957 0.033020617
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 3 1
# 0 9 1
# 0 12 1
# 1 22 1

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2_2_651498 Dupes Run TOTOPOL

CIF file