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CIF file

# This CIF file was created by TO_anneal version 1.014

data_74_3_756985_bgbmin.cif
# energy = 0.013314
#FD = 20.81 T-atoms/1000 Angstroms^3

_cell_length_a           25.6067
_cell_length_b           17.6013
_cell_length_c           5.1178
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m m a'
_symmetry_Int_Tables_number 74

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21352 0.08608 0.49988
O O_11_1 0.25000 0.09936 0.25000
O O_11_2 0.25000 0.10001 0.75000
O O_11_3 0.19087 0.00000 0.50000
O O_12_1 0.16618 0.14699 0.49723
Si Si2 0.10470 0.16184 0.54785
O O_22_1 0.09138 0.25000 0.48696
O O_23_1 0.07051 0.10862 0.35153
O O_23_2 0.09119 0.14360 -0.14803
Si Si3 0.06175 0.08464 0.04621
O O_33_1 0.08489 0.00000 1.00000
O O_33_2 0.00000 0.08493 -0.02026

_iza_sc_Energy_eV_TO2 = 0.013314

_iza_sc_FrameworkDensity = 20.809435

_iza_sc_avgTD10 = 976.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 61 87 118 160 206 249 296 358 430 495 559 
1 4 12 25 40 63 95 129 161 198 255 316 365 419 491 577 
1 4 11 24 43 66 90 121 165 212 253 298 363 437 498 560

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6_{2}
6.6_{2}.6.6_{2}.6_{2}.8_{2}
4.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 29 25.606693585 17.601315156 5.117788407 0.213515794 0.086079599 0.499876038 0.104700590 0.161836913 0.547850187 0.061753394 0.084641297 0.046206947 0.099356685 0.100014789 0.190868564 0.166184699 0.146985380 0.497228579 0.091382907 0.486958411 0.070510756 0.108623604 0.351531280 0.091185585 0.143595620 -0.148030486 0.084890939 0.084934364 -0.020257476 0.013314288
# Graph Descriptor
# 74
# 3
# 0 0 0 
# 9
# 0 8 0
# 0 9 0
# 0 11 0
# 0 0 1
# 1 18 1
# 1 0 2
# 1 1 2
# 2 10 2
# 2 21 2

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74_3_756985 Dupes Run TOTOPOL

CIF file