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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_15837_bgbmin.cif
# energy = 0.023935
#FD = 17.82 T-atoms/1000 Angstroms^3

_cell_length_a           7.2181
_cell_length_b           8.6095
_cell_length_c           7.2224
_cell_angle_alpha        90.0000
_cell_angle_beta         89.8533
_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 0.00000 0.06233 0.71093
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.00001 0.25000 0.71030
O O_12_1 0.18030 0.00011 0.82200
O O_12_2 0.18674 0.00000 0.18913
Si Si2 0.28895 0.06232 0.00403
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.28947 0.25000 0.00474

_iza_sc_Energy_eV_TO2 = 0.023935

_iza_sc_FrameworkDensity = 17.824049

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 20 7.218076068 8.609534126 7.222439758 1.568235570 0.000000663 0.062332156 0.710927750 0.288948488 0.062318706 0.004031050 0.000009271 0.710296762 0.180300211 0.000113587 0.822000920 0.186738509 0.000001356 0.189129359 0.289469112 0.004735408 0.023935280
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 10 0
# 0 18 0
# 0 1 1
# 0 10 1
# 1 12 1
# 1 18 1

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11_2_15837 Dupes Run TOTOPOL

CIF file