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CIF file

# This CIF file was created by TO_anneal version 1.009

data_141_3_10627_bgbmin.cif
# energy = 0.500855
#FD = 22.52 T-atoms/1000 Angstroms^3

_cell_length_a           11.3936
_cell_length_b           11.3936
_cell_length_c           32.8419
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'I 41/a m d:1'
_symmetry_Int_Tables_number 141

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36276 0.13333 0.10289
O O_11_1 0.30261 0.25000 0.12500
O O_11_2 0.31710 0.00000 0.11771
O O_11_3 0.50000 0.13684 0.11362
O O_12_1 0.35017 0.15194 0.05348
Si Si2 0.37241 0.13759 0.00411
O O_22_1 0.38810 0.00000 0.00019
O O_22_2 0.50000 0.20121 0.00000
O O_23_1 0.17355 0.27087 0.03199
Si Si3 0.12364 0.13466 0.04482
O O_33_1 0.10543 0.10543 0.00000
O O_33_2 0.18471 0.00000 0.05512
O O_33_3 0.00000 0.14665 0.06813

_iza_sc_Energy_eV_TO2 = 0.500855

_iza_sc_FrameworkDensity = 22.517535

_iza_sc_avgTD10 = 556.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331 
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331 
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331

loop_
_iza_sc_VertexSymbols
4.4.4.12.4.12_{2}
4.4.4.12.4.12_{2}
4.4.4.12.4.12_{2}

#MMJT_TO_anneal_parms 31 11.393609235 32.841859323 0.362757409 0.133330455 0.102892966 0.372408145 0.137591241 0.004107613 0.123638412 0.134656290 0.044815189 0.302612507 0.317096197 0.117705773 0.136838002 0.113616838 0.350165660 0.151941821 0.053479814 0.388101648 0.000191695 0.201211053 0.000003139 0.173546454 0.270868916 0.031992459 0.105429557 0.184711425 0.055116700 0.146647377 0.068126473 0.500854762
# Graph Descriptor
# 141
# 3
# 0 0 0 
# 10
# 0 9 0
# 0 23 0
# 0 26 0
# 0 0 1
# 1 23 1
# 1 26 1
# 1 10 2
# 2 10 2
# 2 23 2
# 2 25 2

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141_3_10627 Dupes Run TOTOPOL

CIF file