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CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_317280_bgbmin.cif
# energy = 0.945308
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.0852
_cell_length_b           35.1606
_cell_length_c           3.3654
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_Int_Tables_number 62

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37272 0.20953 0.76095
O O_11_1 0.26171 0.20941 0.26262
O O_11_2 0.51376 0.25000 0.76242
O O_12_1 0.50910 0.16786 0.74779
Si Si2 0.49991 0.12690 0.47893
O O_22_1 0.74991 0.12758 0.24987
O O_23_1 0.00343 0.08481 -0.21297
Si Si3 0.00697 0.04594 0.07095
O O_33_1 0.50000 0.00000 0.50000
O O_33_2 -0.24261 0.04993 0.25043

_iza_sc_Energy_eV_TO2 = 0.945308

_iza_sc_FrameworkDensity = 33.330908

_iza_sc_avgTD10 = 1441.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 52 92 140 196 260 332 412 502 602 710 826 950 
1 4 10 24 49 80 125 184 246 316 398 488 586 694 810 934 
1 4 10 21 43 72 116 170 232 306 388 478 574 680 796 918

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.8_{2}.0
4.8_{3}.4.8_{3}.9_{6}.0
4.6.4.6.6.9_{6}

#MMJT_TO_anneal_parms 29 6.085154786 35.160565671 3.365399445 0.372722120 0.209525545 0.760946898 0.499907060 0.126899863 0.478930056 0.006969900 0.045944678 0.070954317 0.261711940 0.209412098 0.262619325 0.513764350 0.762416418 0.509102931 0.167857675 0.747785016 0.749908060 0.127578987 0.249868103 0.003429117 0.084810677 -0.212973150 -0.242607037 0.049932653 0.250432101 0.945308256
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 7
# 0 1 0
# 0 19 0
# 0 0 1
# 1 15 1
# 1 15 2
# 2 9 2
# 2 15 2

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62_3_317280 Dupes Run TOTOPOL

CIF file