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CIF file

# This CIF file was created by TO_anneal version 1.009

data_58_2_370_bgbmin.cif
# energy = 0.000911
#FD = 19.97 T-atoms/1000 Angstroms^3

_cell_length_a           10.1470
_cell_length_b           9.7956
_cell_length_c           8.0600
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n n m'
_symmetry_Int_Tables_number 58

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37419 0.33977 0.18817
O O_11_1 0.41010 0.29477 0.00000
O O_12_1 0.25030 0.25049 0.25345
O O_12_2 0.16426 0.00046 0.30845
O O_12_3 0.00112 0.18687 0.19331
Si Si2 0.15161 0.13211 0.18824
O O_22_1 0.18976 0.08930 0.00000

_iza_sc_Energy_eV_TO2 = 0.000911

_iza_sc_FrameworkDensity = 19.971747

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 22 10.147014759 9.795620854 8.059974593 0.374189018 0.339768246 0.188174307 0.151607610 0.132109105 0.188243243 0.410097858 0.294768449 0.250300184 0.250494009 0.253451196 0.164263089 0.000463454 0.308447895 0.001115716 0.186871065 0.193305675 0.189763192 0.089302434 0.000911061
# Graph Descriptor
# 58
# 2
# 0 0 
# 5
# 0 17 0
# 0 0 1
# 0 5 1
# 0 7 1
# 1 17 1

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58_2_370 Dupes Run TOTOPOL

CIF file