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CIF file

# This CIF file was created by TO_anneal version 1.009

data_110_2_10531_bgbmin.cif
# energy = 0.761725
#FD = 27.95 T-atoms/1000 Angstroms^3

_cell_length_a           10.9255
_cell_length_b           10.9255
_cell_length_c           9.5910
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 c d'
_symmetry_Int_Tables_number 110

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41774 0.27773 0.00000
O O_12_1 0.23531 0.11290 0.08930
O O_12_2 0.50000 0.38905 0.00030
O O_12_3 0.34124 0.38815 0.07238
O O_12_4 0.49966 0.18281 0.09345
Si Si2 0.13701 0.03000 0.00171

_iza_sc_Energy_eV_TO2 = 0.761725

_iza_sc_FrameworkDensity = 27.951612

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552

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

#MMJT_TO_anneal_parms 19 10.925469263 9.590978701 0.417743852 0.277734754 0.137014063 0.029995126 0.001710368 0.235305383 0.112898703 0.089299023 0.499999183 0.389050270 0.000304730 0.341235784 0.388152606 0.072376540 0.499655440 0.182807032 0.093446717 0.761724934
# Graph Descriptor
# 110
# 2
# 0 0 
# 4
# 0 9 1
# 0 15 1
# 0 17 1
# 0 23 1

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110_2_10531 Dupes Run TOTOPOL

CIF file