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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_15909_bgbmin.cif
# energy = 0.154536
#FD = 24.44 T-atoms/1000 Angstroms^3

_cell_length_a           5.2257
_cell_length_b           15.5086
_cell_length_c           8.7520
_cell_angle_alpha        90.0000
_cell_angle_beta         152.5224
_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 0.37692 0.08332 0.76059
O O_11_1 1.00000 0.00000 0.50000
O O_12_1 0.48229 0.09315 0.00004
O O_12_2 0.98098 0.09658 0.00010
O O_12_3 0.99399 0.16129 0.50939
Si Si2 0.40383 0.14987 0.11378
O O_22_1 0.24000 0.25000 0.00003

_iza_sc_Energy_eV_TO2 = 0.154536

_iza_sc_FrameworkDensity = 24.444846

_iza_sc_avgTD10 = 1025.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 67 96 130 170 214 264 319 380 445 516 592 
1 4 12 24 42 66 96 130 170 214 264 318 378 444 516 592

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 21 5.225694291 15.508566429 8.752007753 2.662018001 0.376919019 0.083321338 0.760585593 0.403833963 0.149873225 0.113780260 0.482289361 0.093146409 0.000040286 0.980983778 0.096580062 0.000095722 0.993992203 0.161289629 0.509385188 0.239999909 0.000030287 0.154535991
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 10 0
# 0 1 1
# 0 4 1
# 0 6 1
# 1 18 1

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11_2_15909 Dupes Run TOTOPOL

CIF file