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CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_3_94477_bgbmin.cif
# energy = 0.820302
#FD = 27.88 T-atoms/1000 Angstroms^3

_cell_length_a           16.8659
_cell_length_b           16.8659
_cell_length_c           5.2418
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18899 0.00000 0.28853
O O_11_1 0.18260 0.00000 1.00000
O O_11_2 0.25764 0.00000 0.50000
O O_11_3 0.16126 0.08063 0.62779
O O_12_1 0.22470 -0.06831 0.15970
Si Si2 0.38864 0.09003 0.00000
O O_22_1 0.39622 0.00000 1.00000
O O_23_1 0.40886 0.12784 0.29752
O O_23_2 0.47002 0.15419 0.80245
Si Si3 0.49766 0.16869 0.49848
O O_33_1 0.56259 0.12518 0.43569
O O_33_2 0.55579 0.27790 0.44991

_iza_sc_Energy_eV_TO2 = 0.820302

_iza_sc_FrameworkDensity = 27.878553

_iza_sc_avgTD10 = 970.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 64 92 123 158 201 249 302 361 420 489 563 
1 4 11 24 41 64 93 121 155 200 258 312 351 405 483 575 
1 4 12 25 42 63 88 124 165 205 245 295 363 431 488 543

loop_
_iza_sc_VertexSymbols
4.6.6.6_{3}.6_{2}.6_{2}
4.6_{2}.6.6_{2}.6_{2}.6_{3}
6.6_{2}.6.6_{2}.6.6_{3}

#MMJT_TO_anneal_parms 29 16.865931232 5.241806556 0.188992394 0.000000019 0.288525122 0.388642612 0.090034955 0.000000005 0.497659673 0.168693281 0.498476400 0.182601718 0.257639547 0.080627901 0.627792268 0.224703068 -0.068309852 0.159702923 0.396222958 0.408858346 0.127843222 0.297524721 0.470022039 0.154194116 0.802452017 0.125179789 0.435694145 0.277897425 0.449911940 0.820301589
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 9
# 0 18 0
# 0 19 0
# 0 36 0
# 0 18 1
# 1 18 1
# 1 0 2
# 1 2 2
# 2 45 2
# 2 48 2

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164_3_94477 Dupes Run TOTOPOL

CIF file