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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_311_bgbmin.cif
# energy = 0.015377
#FD = 19.76 T-atoms/1000 Angstroms^3

_cell_length_a           10.1014
_cell_length_b           8.7831
_cell_length_c           5.2936
_cell_angle_alpha        90.0000
_cell_angle_beta         59.5312
_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 0.07529 0.18068 0.17713
O O_11_1 0.00000 0.25706 1.00000
O O_11_2 0.00000 0.25691 0.50000
O O_11_3 0.03973 0.00000 0.21139
O O_12_1 0.25919 0.20658 0.00003
Si Si2 0.39627 0.33027 0.84681
O O_22_1 0.50000 0.29194 0.50000
O O_22_2 0.50000 0.32134 1.00000
O O_22_3 0.32459 0.50000 0.88909

_iza_sc_Energy_eV_TO2 = 0.015377

_iza_sc_FrameworkDensity = 19.762791

_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 10.101395149 8.783101526 5.293620843 1.039015516 0.075292020 0.180675490 0.177130503 0.396266170 0.330268651 0.846812892 0.257059101 0.256912555 0.039728146 0.211387660 0.259192841 0.206577162 0.000030296 0.291942641 0.321342331 0.324590389 0.889092162 0.015377033
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 21 0
# 0 2 1
# 1 7 1
# 1 8 1
# 1 24 1

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10_2_311 Dupes Run TOTOPOL

CIF file