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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_625496_bgbmin.cif
# energy = 0.189247
#FD = 21.77 T-atoms/1000 Angstroms^3

_cell_length_a           10.0159
_cell_length_b           12.7077
_cell_length_c           8.9800
_cell_angle_alpha        165.0622
_cell_angle_beta         121.3660
_cell_angle_gamma        49.2142
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05582 0.32821 0.56501
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.26516 0.16980 0.39183
O O_12_2 0.14712 1.03854 0.38147
O O_12_3 -0.15545 0.01399 0.39415
Si Si2 0.28020 0.63421 0.04562
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.189247

_iza_sc_FrameworkDensity = 21.767659

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 10.015886330 12.707697277 8.980048592 2.880879016 2.118236206 0.858950653 0.055820439 0.328207463 0.565006608 0.280195456 0.634208439 0.045615910 0.265162146 0.169795920 0.391828399 0.147116864 1.038539507 0.381467471 -0.155448236 0.013992604 0.394146859 0.189247433
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 1 1
# 0 6 1
# 0 17 1
# 1 21 1

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2_2_625496 Dupes Run TOTOPOL

CIF file