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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_684_bgbmin.cif
# energy = 0.025413
#FD = 21.32 T-atoms/1000 Angstroms^3

_cell_length_a           8.5124
_cell_length_b           8.1601
_cell_length_c           10.1478
_cell_angle_alpha        90.0000
_cell_angle_beta         147.8383
_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 0.10117 0.18709 0.24953
O O_11_1 0.17592 0.00000 0.26087
O O_12_1 0.25006 0.31193 0.24979
O O_12_2 0.25511 0.21483 0.00589
O O_12_3 0.24100 0.22578 0.49365
Si Si2 0.44150 0.31259 0.25092
O O_22_1 0.49296 0.50000 0.23970

_iza_sc_Energy_eV_TO2 = 0.025413

_iza_sc_FrameworkDensity = 21.320970

_iza_sc_avgTD10 = 311.000

loop_
_iza_sc_CoordinationSequence
1 4 10 16 22 28 34 40 46 52 58 64 70 76 82 88 
1 4 10 16 22 28 34 40 46 52 58 64 70 76 82 88

loop_
_iza_sc_VertexSymbols
4.6_{3}.4.6_{3}.6.6_{4}
4.6_{3}.4.6_{3}.6.6_{4}

#MMJT_TO_anneal_parms 23 8.512427334 8.160076145 10.147754583 2.580264515 0.101174807 0.187090525 0.249526915 0.441495731 0.312585960 0.250917456 0.175915622 0.260873153 0.250060166 0.311932575 0.249794130 0.255108912 0.214829198 0.005894980 0.240995946 0.225775589 0.493653544 0.492961169 0.239695262 0.025413336
# Graph Descriptor
# 10
# 2
# 0 0 
# 5
# 0 21 0
# 0 0 1
# 0 3 1
# 0 7 1
# 1 24 1

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10_2_684 Dupes Run TOTOPOL

CIF file