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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_15840_bgbmin.cif
# energy = 0.870085
#FD = 27.19 T-atoms/1000 Angstroms^3

_cell_length_a           7.0089
_cell_length_b           9.2828
_cell_length_c           5.2068
_cell_angle_alpha        90.0000
_cell_angle_beta         119.7311
_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 0.18963 0.08287 0.42587
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.12336 0.25000 0.32307
O O_12_1 0.44839 0.10671 0.68736
O O_12_2 0.20616 0.00003 0.15913
Si Si2 0.67658 0.08538 0.00004
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.72235 0.25000 0.12053

_iza_sc_Energy_eV_TO2 = 0.870085

_iza_sc_FrameworkDensity = 27.194968

_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 7.008887160 9.282764046 5.206837686 2.089701994 0.189627564 0.082872466 0.425874945 0.676576527 0.085375586 0.000038628 0.123360488 0.323070172 0.448392122 0.106713655 0.687357984 0.206157456 0.000033561 0.159128710 0.722354099 0.120531581 0.870085274
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 10 0
# 0 18 0
# 0 1 1
# 0 12 1
# 1 12 1
# 1 18 1

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11_2_15840 Dupes Run TOTOPOL

CIF file