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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_507_bgbmin.cif
# energy = 0.013068
#FD = 19.21 T-atoms/1000 Angstroms^3

_cell_length_a           10.1967
_cell_length_b           8.9594
_cell_length_c           8.7876
_cell_angle_alpha        90.0000
_cell_angle_beta         148.7520
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24477 0.16826 0.34721
O O_11_1 0.00000 0.20484 1.00000
O O_11_2 0.50000 0.18354 0.50000
O O_11_3 0.22306 0.00000 0.39239
O O_12_1 0.25614 0.28602 0.49754
Si Si2 0.25170 0.32138 0.67336
O O_22_1 0.00000 0.25020 0.50000
O O_22_2 0.50000 0.25031 1.00000
O O_22_3 0.25089 0.50000 0.69816

_iza_sc_Energy_eV_TO2 = 0.013068

_iza_sc_FrameworkDensity = 19.210057

_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 10.196703286 8.959403994 8.787579539 2.596211375 0.244774329 0.168256163 0.347205010 0.251699226 0.321375531 0.673358207 0.204840123 0.183543950 0.223059287 0.392391651 0.256143978 0.286022917 0.497540725 0.250195489 0.250311411 0.250891067 0.698155703 0.013067642
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 7 0
# 0 21 0
# 0 0 1
# 1 4 1
# 1 8 1
# 1 24 1

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10_2_507 Dupes Run TOTOPOL

CIF file