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CIF file

# This CIF file was created by TO_anneal version 1.009

data_64_2_8290_bgbmin.cif
# energy = 0.002942
#FD = 23.20 T-atoms/1000 Angstroms^3

_cell_length_a           16.2566
_cell_length_b           9.4092
_cell_length_c           9.0167
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c e'
_symmetry_Int_Tables_number 64

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15636 0.43496 0.28291
O O_11_1 0.25000 0.48454 0.25000
O O_12_1 0.12068 0.35010 0.14098
O O_12_2 0.10009 0.07418 0.18713
O O_12_3 0.15449 0.33292 0.42772
Si Si2 0.09384 0.20107 0.06603
O O_22_1 0.00000 0.21310 0.00681

_iza_sc_Energy_eV_TO2 = 0.002942

_iza_sc_FrameworkDensity = 23.201776

_iza_sc_avgTD10 = 965.500

loop_
_iza_sc_CoordinationSequence
1 4 11 23 40 62 90 123 160 201 249 299 356 420 487 557 
1 4 11 23 42 63 90 123 160 201 249 300 358 420 485 557

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 21 16.256557306 9.409189093 9.016707278 0.156364835 0.434959396 0.282910016 0.093842822 0.201069559 0.066025443 0.484543106 0.120684398 0.350100341 0.140984093 0.100091469 0.074179889 0.187128998 0.154486087 0.332920297 0.427721545 0.213095962 0.006814360 0.002942348
# Graph Descriptor
# 64
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 20 1
# 0 22 1
# 1 24 1

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64_2_8290 Dupes Run TOTOPOL

CIF file