data_dataset_pos
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mace_omat_energy
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orb_energy
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uma_energy
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true_energy
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species_at_sites
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formation_energy
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formation_energy_per_atom
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['Pa' 'Pa' 'Ga' 'Ga' 'Ga' 'Cu' 'Pt' 'Pt' 'Pt' 'Pt']
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['Zn' 'Pa' 'Cu' 'Ga']
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['Ga' 'Cu' 'Zr' 'Pd']
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agm004509081
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['Nd' 'Nd' 'Cu' 'Cu' 'Cu' 'Ni' 'Ge' 'Ge' 'Ge' 'Ge']
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agm002296657
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['Y' 'Y' 'Y' 'Ni' 'Ni' 'Ni' 'Ge' 'Ge' 'Cu']
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agm004509548
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['Pm' 'Pm' 'Cu' 'Ge' 'Ge' 'Ge' 'Rh' 'Rh' 'Rh' 'Rh']
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agm005016177
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['Pr' 'Zn' 'Cu' 'Ge' 'Ge']
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agm004894337
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['Nd' 'Cu' 'Ni' 'Ni' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H']
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['Pr' 'Cu' 'H' 'H' 'H' 'H' 'H' 'H' 'Pt']
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agm001515071
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['H' 'H' 'Zn' 'Cu' 'Ta']
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agm004872062
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['Ti' 'Cu' 'Cu' 'Hg' 'S' 'S' 'S' 'S']
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['Tm' 'Hg' 'Cu' 'Ti']
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['Mn' 'Tl' 'Cu' 'I' 'I' 'I' 'I' 'I' 'I']
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agm001343430
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['Pr' 'Ir' 'Nd' 'Cu']
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['Ir' 'Cu' 'Zr' 'Pm']
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agm002353548
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['Ni' 'Ni' 'K' 'K' 'S' 'S' 'S' 'S' 'S' 'S' 'Cu' 'Cu']
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agm005150361
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['K' 'K' 'K' 'K' 'Cu' 'Cu' 'Sb' 'Sb' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-20.397641
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1,963,402
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agm004575734
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['K' 'Th' 'Th' 'Cu' 'Cu' 'S' 'S' 'S' 'S' 'S' 'S']
-13.672319
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1,963,403
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agm004942556
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['Li' 'Pm' 'Pm' 'Zn' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu']
-0.687621
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agm004959283
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['Li' 'U' 'U' 'Cu' 'S' 'S' 'S' 'S' 'S' 'S']
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agm001462241
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['Mg' 'Cu' 'Se' 'Pd' 'Pd']
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agm002160472
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['Mg' 'Cu' 'Cu' 'Sn' 'Se' 'Se' 'Se' 'Se']
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1,963,407
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agm001316796
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['Y' 'Nd' 'Cu' 'Pd']
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1,963,408
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agm001340742
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['Pr' 'Ni' 'Tl' 'Cu']
-0.373644
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1,963,409
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agm005175870
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['Zn' 'Zn' 'Zn' 'Zn' 'Cu' 'Cu' 'Ni' 'Ni' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt']
1.666152
0.092564
1,963,410
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agm005049603
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['V' 'V' 'Cu' 'Cu' 'Pb' 'Pb' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
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1,963,411
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agm004965697
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['Sr' 'Sr' 'Sr' 'Sr' 'Cu' 'Cu' 'Pd' 'Pd' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-26.399552
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['Tm' 'Cu' 'Pd' 'Pm']
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['Pr' 'Tm' 'Cu' 'Pd']
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['Tb' 'Pm' 'Cu' 'Pt']
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['Ta' 'V' 'V' 'Cu' 'Cu' 'S' 'S' 'S' 'S' 'S' 'S']
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agm004742052
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['Pm' 'Pm' 'Sm' 'Sm' 'Dy' 'Dy' 'Dy' 'Dy' 'Ho' 'Ho' 'Ho' 'Ho']
3.342603
0.27855
1,963,417
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agm004660941
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['Dy' 'Ho' 'Ho' 'Ho' 'Er' 'Er' 'Er' 'Er' 'Er' 'Er' 'Th' 'Th']
0.305592
0.025466
1,963,418
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agm004741415
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['La' 'La' 'La' 'La' 'Pm' 'Pm' 'Pm' 'Pm' 'Dy' 'Dy' 'Er' 'Er']
0.693478
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1,963,419
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agm004656060
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['La' 'La' 'Pr' 'Pr' 'Pr' 'Dy' 'Er' 'Er' 'Er' 'Er' 'Er' 'Er']
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['Nd' 'Nd' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Er' 'Er' 'Er' 'Er' 'Mg' 'Mg']
2.409021
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agm001400091
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['Mg' 'Dy' 'Tc' 'Er']
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1,963,422
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agm004864364
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['Dy' 'Dy' 'Dy' 'Dy' 'Er' 'Er' 'Th' 'Mg']
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['Dy' 'Dy' 'Er' 'Er' 'Er' 'Er' 'Er' 'Er' 'Tm' 'Tm' 'Tm' 'Mg']
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['Nd' 'Dy' 'Dy' 'Er' 'Er' 'Er' 'Te' 'Te' 'Te' 'Te' 'Te' 'Te']
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agm004657547
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['Nd' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Er' 'Er' 'Er' 'Tm' 'Tm']
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agm004659901
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['Tb' 'Tb' 'Pr' 'Pr' 'Pr' 'Pr' 'Pr' 'Pr' 'Dy' 'Dy' 'Dy' 'Er']
0.166071
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['Pr' 'Pr' 'Pr' 'Pr' 'Dy' 'Er' 'Er' 'Er' 'Te' 'Te' 'Te' 'Te' 'Te' 'Te' 'Te' 'Te']
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['Sm' 'Sm' 'Dy' 'Er' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se']
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1,963,429
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agm001394831
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['Eu' 'Tl' 'Pm' 'Dy']
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agm005204854
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['La' 'Dy' 'Ga' 'Ge']
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1,963,431
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agm004531122
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['Dy' 'Dy' 'Mn' 'Ga' 'Ga' 'Ga' 'Ga' 'Ni' 'Ni' 'Ni']
-4.991198
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1,963,432
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agm001365172
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4
['Pb' 'Tm' 'Ga' 'Dy']
-1.605514
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1,963,433
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agm001387901
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4
['Na' 'La' 'Hg' 'Dy']
-0.229302
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1,963,434
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agm004554331
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7
['Pr' 'Pr' 'Dy' 'Hg' 'Hg' 'Pb' 'Pb']
-1.636843
-0.233835
1,963,435
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agm004632555
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12
['Nd' 'Dy' 'Dy' 'Dy' 'Y' 'Y' 'Ho' 'Ho' 'Ho' 'Ho' 'Ho' 'Ho']
0.245423
0.020452
1,963,436
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agm004558681
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9
['Pr' 'Pr' 'Pr' 'Pr' 'Dy' 'Dy' 'Y' 'Ho' 'Ho']
0.223529
0.024837
1,963,437
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agm005024592
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['Pr' 'Pr' 'Dy' 'Dy' 'Y' 'Y' 'Ho' 'Ho' 'Ho' 'Ho' 'Ho' 'Ho']
0.007395
0.000616
1,963,438
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agm004692974
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['Tb' 'Tb' 'Tb' 'Dy' 'Ho' 'Ho' 'Ho' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se']
-27.453205
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1,963,439
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agm004558930
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['Tb' 'Dy' 'Dy' 'Dy' 'Dy' 'Y' 'Y' 'Ho' 'Ho']
0.02595
0.002883
1,963,440
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agm004601679
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['Dy' 'Y' 'Y' 'Y' 'Ho' 'Ho' 'Te' 'Te' 'Te' 'Te' 'Te' 'Te']
-15.375789
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1,963,441
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agm005176248
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['Dy' 'Dy' 'Y' 'Y' 'Y' 'Y' 'Y' 'Y' 'Y' 'Y' 'Y' 'Y' 'Ho' 'Ho' 'Th' 'Th' 'Th' 'Th']
6.092276
0.33846
1,963,442
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agm005089994
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['Rb' 'Rb' 'Dy' 'Dy' 'Sc' 'Sc' 'I' 'I' 'I' 'I' 'I' 'I' 'I' 'I' 'I' 'I' 'I' 'I']
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agm004745270
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['La' 'Dy' 'Zn' 'Zn' 'In' 'In']
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1,963,444
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agm004630630
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['Pm' 'Pm' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Y' 'Y' 'Y' 'In']
-0.559138
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1,963,445
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agm004734101
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['K' 'K' 'K' 'K' 'Dy' 'Pa' 'Pa' 'Pa' 'Te' 'Te' 'Te' 'Te' 'Te' 'Te' 'Te' 'Te']
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1,963,446
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agm001311884
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['Ru' 'La' 'Li' 'Dy']
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1,963,447
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agm004980768
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['La' 'La' 'Pm' 'Pm' 'Pm' 'Pm' 'Pm' 'Pm' 'Pm' 'Pm' 'Pm' 'Pm' 'Pm' 'Pm' 'Dy' 'Dy' 'Dy' 'Dy' 'Mg' 'Mg']
2.303506
0.115175
1,963,448
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agm004636713
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12
['Li' 'Li' 'Dy' 'Dy' 'Dy' 'Sc' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se']
-20.361039
-1.696753
1,963,449
-24.820896
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-23.114582
-25.03297
agm001394784
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4
['Tl' 'Lu' 'Dy' 'Pu']
0.216507
0.054127
1,963,450
-84.19207
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agm004981066
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20
['Tb' 'Tb' 'Tb' 'Tb' 'Pm' 'Pm' 'Pm' 'Pm' 'Pm' 'Pm' 'Pm' 'Pm' 'Pm' 'Pm' 'Pm' 'Pm' 'Dy' 'Dy' 'Mg' 'Mg']
2.352232
0.117612
1,963,451
-26.541985
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-26.57418
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agm004807012
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8
['Pm' 'Dy' 'Dy' 'Mg' 'Tl' 'Tl' 'Tl' 'Tl']
-2.350654
-0.293832
1,963,452
-67.370415
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-67.59948
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agm005135801
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20
['Pm' 'Pm' 'Pm' 'Pm' 'Dy' 'Dy' 'Y' 'Y' 'Y' 'Y' 'Mg' 'Mg' 'Mg' 'Mg' 'Mg' 'Mg' 'Mg' 'Mg' 'Mg' 'Mg']
0.937175
0.046859
1,963,453
-38.57556
-38.57556
-38.50582
-38.50679
agm004855212
-39.001411
8
['Dy' 'Dy' 'Dy' 'Dy' 'Y' 'Y' 'Mg' 'Sc']
0.290674
0.036334
1,963,454
-29.653357
-29.653357
-29.32362
-29.751297
agm005213119
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4
['Pr' 'Dy' 'N' 'O']
-7.163972
-1.790993
1,963,455
-41.923843
-41.923847
-41.918472
-41.889095
agm004997575
-42.39065
10
['Nd' 'Nd' 'Sm' 'Sm' 'Dy' 'Dy' 'Dy' 'Dy' 'Tm' 'Tm']
3.956581
0.395658
1,963,456
-58.6084
-58.6084
-58.587395
-58.585712
agm005024259
-59.277078
12
['Nd' 'Nd' 'Sm' 'Sm' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Y' 'Y']
0.26247
0.021872
1,963,457
-92.19503
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-91.80543
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agm004730893
-92.856841
16
['Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Ni' 'Te' 'Te' 'Te' 'Te' 'P' 'P' 'P']
-21.427778
-1.339236
1,963,458
-29.184189
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-29.31073
-29.410051
agm001394840
-29.957123
4
['Tl' 'Pa' 'Dy' 'Pu']
0.844043
0.211011
1,963,459
-18.398952
-18.398952
-18.368841
-18.379402
agm005182947
-18.761257
4
['Dy' 'Y' 'Tl' 'Pb']
-1.614743
-0.403686
1,963,460
-71.98105
-71.98105
-71.59262
-72.31318
agm004665448
-72.62097
12
['Dy' 'Dy' 'Dy' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Pd' 'Rh' 'Rh']
-6.358713
-0.529893
1,963,461
-60.66839
-60.668392
-60.778206
-60.712273
agm004660477
-61.195224
12
['Pm' 'Pm' 'Pm' 'Pm' 'Pm' 'Pm' 'Dy' 'Dy' 'Dy' 'Tm' 'Th' 'Th']
0.440229
0.036686
1,963,462
-55.4282
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-55.58973
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agm004659697
-56.106165
12
['Tb' 'Tb' 'Tb' 'Pr' 'Pr' 'Pr' 'Pr' 'Pr' 'Pr' 'Dy' 'Dy' 'Tm']
0.169837
0.014153
1,963,463
-53.347214
-53.347214
-53.280247
-53.26645
agm004635083
-53.601562
12
['Rb' 'Rb' 'Rb' 'Dy' 'Dy' 'Sn' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se']
-16.395926
-1.366327
1,963,464
-32.62466
-32.624657
-32.549423
-32.65248
agm004806456
-33.431023
8
['Dy' 'Tm' 'Sc' 'Sc' 'Tl' 'Tl' 'Tl' 'Tl']
-2.21864
-0.27733
1,963,465
-82.79581
-82.79582
-82.60146
-82.76809
agm004719531
-83.818974
16
['Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Sn' 'Sn' 'Sn' 'Te' 'Te' 'Te' 'Te' 'Se']
-18.886889
-1.180431
1,963,466
-92.06531
-92.06531
-92.454636
-92.421875
agm005153952
-93.265519
18
['Sm' 'Sm' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Y' 'Y' 'Y' 'Y' 'Th' 'Th']
2.932722
0.162929
1,963,467
-65.65504
-65.65504
-65.61092
-65.599884
agm005024447
-66.09243
12
['Sm' 'Sm' 'Dy' 'Dy' 'Y' 'Y' 'Y' 'Y' 'Y' 'Y' 'Tm' 'Tm']
0.307019
0.025585
1,963,468
-87.276955
-87.27696
-84.99213
-87.35732
agm004917691
-88.028047
14
['Li' 'Er' 'Ga' 'Ga' 'Ga' 'Ga' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-29.755711
-2.125408
1,963,469
-42.956154
-42.956154
-42.230335
-43.115543
agm004501637
-45.816607
18
['Er' 'Er' 'Zn' 'Zn' 'Zn' 'Zn' 'Zn' 'Zn' 'Zn' 'Zn' 'Zn' 'Zn' 'Zn' 'Zn' 'Ga' 'Ni' 'Ni' 'Ni']
-1.023998
-0.056889
1,963,470
-29.749645
-29.749645
-29.765045
-29.788576
agm001396704
-30.00103
4
['Pb' 'Gd' 'Pd' 'Er']
-2.454451
-0.613613
1,963,471
-21.933186
-21.933184
-21.57973
-21.911015
agm004742720
-22.277427
6
['Li' 'Li' 'Er' 'Mg' 'Ge' 'Ge']
-3.035076
-0.505846
1,963,472
-16.57626
-16.576258
-16.578669
-16.557325
agm001405470
-16.932582
4
['Er' 'Lu' 'Ho' 'In']
-0.5144
-0.1286
1,963,473
-54.01523
-54.01523
-53.99016
-54.058277
agm004740120
-55.272063
12
['Ho' 'Ho' 'Er' 'Er' 'Er' 'Er' 'Sc' 'Sc' 'In' 'In' 'In' 'In']
-4.184293
-0.348691
1,963,474
-56.119167
-56.11916
-56.174477
-56.144096
agm004649246
-56.918553
12
['La' 'La' 'Ho' 'Ho' 'Ho' 'Er' 'Er' 'Er' 'Er' 'Er' 'Er' 'Sc']
0.393659
0.032805
1,963,475
-78.56497
-78.56497
-78.540695
-78.55685
agm005148140
-79.330757
18
['Pr' 'Pr' 'Ho' 'Ho' 'Ho' 'Ho' 'Ho' 'Ho' 'Ho' 'Ho' 'Ho' 'Ho' 'Er' 'Er' 'Tm' 'Tm' 'Tm' 'Tm']
3.04837
0.169354
1,963,476
-84.57138
-84.57139
-84.60115
-84.57723
agm005154124
-85.501465
18
['Pr' 'Pr' 'Pr' 'Pr' 'Pr' 'Pr' 'Pr' 'Pr' 'Pr' 'Pr' 'Y' 'Y' 'Ho' 'Ho' 'Er' 'Er' 'Er' 'Er']
2.67668
0.148704
1,963,477
-57.044544
-57.044544
-57.056473
-57.06336
agm004649913
-57.652272
12
['Ho' 'Ho' 'Ho' 'Ho' 'Ho' 'Ho' 'Er' 'Tm' 'Tm' 'Tm' 'Sc' 'Sc']
0.474133
0.039511
1,963,478
-55.14613
-55.146133
-55.177834
-55.187477
agm005090877
-55.515462
18
['Na' 'Na' 'Er' 'Er' 'Mg' 'Mg' 'I' 'I' 'I' 'I' 'I' 'I' 'I' 'I' 'I' 'I' 'I' 'I']
-21.899439
-1.216636
1,963,479
-17.675701
-17.675701
-17.682232
-17.65092
agm001338283
-18.062593
4
['Pm' 'In' 'Sn' 'Er']
-1.987448
-0.496862
1,963,480
-30.12675
-30.12675
-30.03403
-30.016895
agm004557235
-30.439527
7
['Pm' 'Pm' 'Er' 'Er' 'Tm' 'Tm' 'In']
-0.10591
-0.01513
1,963,481
-48.72021
-48.72021
-48.004097
-48.725742
agm004765253
-48.903438
8
['K' 'K' 'Er' 'Rh' 'O' 'O' 'O' 'O']
-14.933989
-1.866749
1,963,482
-69.45155
-69.45155
-68.89917
-69.4054
agm005041597
-69.893983
12
['K' 'K' 'Er' 'Er' 'Tl' 'Tl' 'O' 'O' 'O' 'O' 'O' 'O']
-24.06251
-2.005209
1,963,483
-78.54325
-78.54325
-78.54864
-78.593796
agm004724492
-78.947766
16
['K' 'K' 'K' 'K' 'Tb' 'Tb' 'Tb' 'Er' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se']
-28.135144
-1.758447
1,963,484
-58.232468
-58.232464
-58.18659
-58.23857
agm004615646
-58.753329
12
['K' 'Sm' 'Sm' 'Er' 'Er' 'Er' 'Te' 'Te' 'Te' 'Te' 'Te' 'Te']
-15.649305
-1.304109