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CIF file

# This CIF file was created by TO_anneal version 1.006

data_10_2_626_bgbmin.cif
# energy = 0.012435
#FD = 17.76 T-atoms/1000 Angstroms^3

_cell_length_a           7.0230
_cell_length_b           9.1323
_cell_length_c           7.0261
_cell_angle_alpha        90.0000
_cell_angle_beta         88.9101
_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 0.22963 0.16977 0.00369
O O_11_1 0.00000 0.17911 1.00000
O O_11_2 0.29535 0.00000 0.00003
O O_12_1 0.30582 0.24704 0.19551
O O_12_2 0.31677 0.25306 0.81838
Si Si2 0.49417 0.33006 0.27069
O O_22_1 0.50000 0.32032 0.50000
O O_22_2 0.48817 0.50000 0.20574

_iza_sc_Energy_eV_TO2 = 0.012435

_iza_sc_FrameworkDensity = 17.756217

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 22 7.023028374 9.132289769 7.026095233 1.551773481 0.229626944 0.169768886 0.003691938 0.494168221 0.330064365 0.270691515 0.179106727 0.295346935 0.000027691 0.305821361 0.247040647 0.195513726 0.316770654 0.253055486 0.818379317 0.320324712 0.488169798 0.205742505 0.012435445
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 0 1
# 0 6 1
# 1 7 1
# 1 24 1

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10_2_626 Dupes Run TOTOPOL

CIF file