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CIF file

# This CIF file was created by TO_anneal version 1.014

data_69_3_81247_bgbmin.cif
# energy = 0.002103
#FD = 20.35 T-atoms/1000 Angstroms^3

_cell_length_a           12.6034
_cell_length_b           13.0428
_cell_length_c           21.5247
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m m m'
_symmetry_Int_Tables_number 69

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18585 0.11707 0.07106
O O_11_1 0.16802 0.15425 0.00000
O O_11_2 0.14483 0.00000 0.07885
O O_12_1 0.31098 0.12367 0.08831
O O_12_2 0.11953 0.30883 0.38254
Si Si2 0.12058 0.18928 0.36176
O O_22_1 0.00000 0.14602 0.35917
O O_23_1 0.17530 0.17884 0.29364
Si Si3 0.25000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.002103

_iza_sc_FrameworkDensity = 20.348749

_iza_sc_avgTD10 = 793.222

loop_
_iza_sc_CoordinationSequence
1 4 9 19 34 50 74 107 133 158 200 248 293 345 402 458 
1 4 10 19 33 54 75 97 131 170 204 243 293 345 396 454 
1 4 8 18 36 52 70 100 130 162 210 254 286 332 398 460

loop_
_iza_sc_VertexSymbols
4.4_{2}.6_{2}.8.6_{2}.8
4.6.4.8_{3}.4.8_{3}
4_{2}.4_{2}.6.6.10_{8}.10_{8}

#MMJT_TO_anneal_parms 24 12.603360593 13.042839621 21.524657876 0.185850249 0.117068543 0.071057457 0.120584601 0.189281586 0.361759978 0.168017657 0.154251947 0.144825040 0.078846293 0.310982201 0.123669612 0.088308467 0.119530807 0.308829754 0.382544736 0.146022969 0.359167682 0.175304706 0.178844608 0.293636159 0.002102837
# Graph Descriptor
# 69
# 3
# 0 0 19 
# 6
# 0 19 0
# 0 21 0
# 0 9 1
# 0 12 1
# 1 24 1
# 1 0 2

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69_3_81247 Dupes Run TOTOPOL

CIF file