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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_207525_bgbmin.cif
# energy = 0.969080
#FD = 25.94 T-atoms/1000 Angstroms^3

_cell_length_a           15.8374
_cell_length_b           4.3192
_cell_length_c           9.9685
_cell_angle_alpha        90.0000
_cell_angle_beta         153.1088
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15705 0.22154 0.19564
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.20464 1.00042 0.12999
O O_12_2 0.31189 0.80410 0.03245
Si Si2 0.34903 0.77866 0.24506
O O_22_1 0.50000 0.50000 0.00000
O O_22_2 0.50000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.969080

_iza_sc_FrameworkDensity = 25.939019

_iza_sc_avgTD10 = 1253.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749 
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.6_{2}
6.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 16 15.837411217 4.319156495 9.968484888 2.672252987 0.157046466 0.221540782 0.195643633 0.349031507 0.778664405 0.245056428 0.204639662 1.000423976 0.129987276 0.311888308 0.804099529 0.032449816 0.969080369
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 9 0
# 0 11 0
# 0 2 1
# 0 23 1
# 1 18 1
# 1 20 1

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13_2_207525 Dupes Run TOTOPOL

CIF file