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CIF file

# This CIF file was created by TO_anneal version 1.009

data_141_3_41837_bgbmin.cif
# energy = 0.019494
#FD = 16.53 T-atoms/1000 Angstroms^3

_cell_length_a           7.1775
_cell_length_b           7.1775
_cell_length_c           42.2680
_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 0.50000 0.50000 0.00000
O O_12_1 0.31732 0.50000 0.02261
Si Si2 0.29387 0.50000 0.06105
O O_22_1 0.50000 0.50000 0.07684
O O_23_1 0.18447 0.31390 0.07195
Si Si3 0.00000 0.22067 0.08711
O O_33_1 0.00000 0.00000 0.07920
O O_33_2 0.00000 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.019494

_iza_sc_FrameworkDensity = 16.532736

_iza_sc_avgTD10 = 948.111

loop_
_iza_sc_CoordinationSequence
1 4 8 20 48 56 84 120 160 212 240 280 360 440 468 536 
1 4 9 21 42 61 81 123 159 198 246 291 357 423 468 562 
1 4 11 21 40 61 93 122 151 195 251 302 355 408 476 563

loop_
_iza_sc_VertexSymbols
3.3.9_{4}.9_{4}.9_{4}.9_{4}
3.4.8_{2}.9_{4}.8_{2}.9_{4}
4.5_{2}.5.8.5.8

#MMJT_TO_anneal_parms 13 7.177493418 42.268045130 0.293866538 0.061048084 0.220670794 0.087108410 0.317317983 0.022609266 0.076842983 0.184467822 0.313900897 0.071951504 0.079195970 0.019494415
# Graph Descriptor
# 141
# 3
# 10 12 13 
# 5
# 0 0 1
# 1 4 1
# 1 0 2
# 2 1 2
# 2 9 2

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141_3_41837 Dupes Run TOTOPOL

CIF file