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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_380_bgbmin.cif
# energy = 0.830174
#FD = 28.35 T-atoms/1000 Angstroms^3

_cell_length_a           11.0620
_cell_length_b           11.1125
_cell_length_c           5.9203
_cell_angle_alpha        90.0000
_cell_angle_beta         157.1883
_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 0.17962 0.13559 0.57190
O O_11_1 0.00000 0.14526 1.00000
O O_11_2 0.00000 0.14597 0.50000
O O_11_3 0.31256 0.00000 0.83457
O O_12_1 0.41994 0.24368 0.05933
Si Si2 0.36993 0.36352 0.53198
O O_22_1 0.00000 0.36595 1.00000
O O_22_2 0.50000 0.36028 0.50000
O O_22_3 0.48290 0.50000 0.76749

_iza_sc_Energy_eV_TO2 = 0.830174

_iza_sc_FrameworkDensity = 28.353279

_iza_sc_avgTD10 = 1426.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 52 91 135 183 239 307 380 459 551 647 749 865 
1 4 10 24 52 91 135 183 239 307 380 459 551 647 749 865

loop_
_iza_sc_VertexSymbols
4.8.4.8_{2}.8.8_{2}
4.8.4.8_{2}.8.8_{2}

#MMJT_TO_anneal_parms 21 11.062012253 11.112476834 5.920259668 2.743452554 0.179623831 0.135593113 0.571895700 0.369931098 0.363523881 0.531980723 0.145257004 0.145973355 0.312558263 0.834565940 0.419943567 0.243675765 0.059332152 0.365951508 0.360281508 0.482901484 0.767485456 0.830173957
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 21 0
# 0 8 1
# 1 3 1
# 1 7 1
# 1 24 1

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10_2_380 Dupes Run TOTOPOL

CIF file