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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_15843_bgbmin.cif
# energy = 0.030216
#FD = 17.57 T-atoms/1000 Angstroms^3

_cell_length_a           15.4983
_cell_length_b           9.0647
_cell_length_c           7.0918
_cell_angle_alpha        90.0000
_cell_angle_beta         152.8019
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20641 0.07584 0.91510
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.18995 0.25000 0.83249
O O_12_1 0.28795 0.05564 0.28582
O O_12_2 0.65336 0.00344 0.95992
Si Si2 0.49429 0.07652 0.78300
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.53987 0.25000 0.89505

_iza_sc_Energy_eV_TO2 = 0.030216

_iza_sc_FrameworkDensity = 17.567768

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 20 15.498266479 9.064690533 7.091781967 2.666895442 0.206407529 0.075837543 0.915096842 0.494290485 0.076519583 0.783002560 0.189953263 0.832487120 0.287948799 0.055637953 0.285824830 0.653362128 0.003439964 0.959921588 0.539874756 0.895052759 0.030216235
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 10 0
# 0 18 0
# 0 1 1
# 0 14 1
# 1 14 1
# 1 18 1

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11_2_15843 Dupes Run TOTOPOL

CIF file