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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_4_60717_bgbmin.cif
# energy = 0.010587
#FD = 18.87 T-atoms/1000 Angstroms^3

_cell_length_a           9.1317
_cell_length_b           19.6076
_cell_length_c           18.9446
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m m m'
_symmetry_Int_Tables_number 65

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16675 0.31689 0.08518
O O_11_1 0.25000 0.25000 0.11572
O O_11_2 0.16450 0.31385 0.00000
O O_11_3 0.00000 0.31855 0.11456
O O_12_1 0.25208 0.38507 0.11045
Si Si2 0.17186 0.08192 0.17971
O O_22_1 0.18944 0.00000 0.17706
O O_22_2 0.00000 0.10208 0.18086
O O_23_1 0.25006 0.11127 0.25025
Si Si3 0.17171 0.41802 0.32081
O O_33_1 0.18905 0.50000 0.32351
O O_33_2 0.00000 0.39775 0.31967
O O_34_1 0.25180 0.11491 0.38999
Si Si4 0.16626 0.18323 0.41480
O O_44_1 0.25000 0.25000 0.38442
O O_44_2 0.16259 0.18632 0.50000
O O_44_3 0.00000 0.18161 0.38475

_iza_sc_Energy_eV_TO2 = 0.010587

_iza_sc_FrameworkDensity = 18.867684

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499

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

#MMJT_TO_anneal_parms 42 9.131694201 19.607624813 18.944582321 0.166753074 0.316885144 0.085180662 0.171857430 0.081916683 0.179707303 0.171711108 0.418021506 0.320810077 0.166255453 0.183226894 0.414802148 0.115724683 0.164496811 0.313849330 0.318552423 0.114563508 0.252081444 0.385072098 0.110445538 0.189437423 0.177060559 0.102081628 0.180858839 0.250061873 0.111265316 0.250248161 0.189047908 0.323512484 0.397749901 0.319667886 0.251795381 0.114911818 0.389990893 0.384415279 0.162587539 0.186322302 0.181610795 0.384752758 0.010587005
# Graph Descriptor
# 65
# 4
# 0 0 0 0 
# 13
# 0 3 0
# 0 20 0
# 0 24 0
# 0 3 1
# 1 22 1
# 1 24 1
# 1 3 2
# 2 23 2
# 2 24 2
# 2 3 3
# 3 3 3
# 3 21 3
# 3 24 3

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65_4_60717 Dupes Run TOTOPOL

CIF file