data_dataset_pos
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mace_mp_energy
float64
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16k
mace_omat_energy
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16k
orb_energy
float64
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1.93k
uma_energy
float64
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1.19k
immutable_id
stringlengths
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true_energy
float64
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5.19k
nsites
int64
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species_at_sites
stringlengths
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1.85k
formation_energy
float64
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5.21k
formation_energy_per_atom
float64
-5.46
651
100
-736.28796
-736.2881
-710.09973
-736.82263
mp-758840
-736.195541
104
['K' 'K' 'K' 'K' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'P' 'P' 'P' 'P' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-217.786896
-2.094105
101
-850.0205
-850.0205
-791.38574
-853.0908
mp-1199747
-855.561732
188
['Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Mg' 'Mg' 'Mg' 'Mg' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N']
-64.888113
-0.34515
102
-620.2268
-620.2268
-590.242
-619.3602
agm003280152
-619.794732
102
['Mg' 'Mg' 'Mg' 'Mg' 'Mg' 'Mg' 'B' 'B' 'B' 'B' 'B' 'B' 'P' 'P' 'P' 'P' 'P' 'P' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-177.382399
-1.739043
103
-425.2542
-425.2542
-416.65134
-424.95172
mp-758281
-424.679522
60
['Rb' 'Rb' 'Rb' 'Rb' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'H' 'H' 'H' 'H' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-131.810674
-2.196845
104
-17.227722
-17.22772
-17.125181
-17.183546
mp-1216648
-17.265435
3
['Ti' 'Te' 'Se']
-2.734649
-0.91155
105
-570.0129
-570.0129
-561.6555
-570.42114
mp-1195894
-570.774025
86
['K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Nd' 'Nd' 'Nd' 'Nd' 'Nd' 'Nd' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-208.924542
-2.429355
106
-539.43005
-539.43005
-527.3953
-539.9468
mp-1224320
-539.657063
76
['K' 'K' 'K' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Sr' 'Sr' 'Sr' 'Sr' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-185.605721
-2.442181
107
-56.738617
-56.73861
-56.70335
-56.69476
oqmd-4920784
-57.0586
12
['Cu' 'Cu' 'In' 'In' 'Se' 'Se' 'Te' 'Te' 'Te' 'Te' 'Zr' 'Zr']
-6.711084
-0.559257
108
-44.718945
-44.718945
-44.722416
-44.708065
agm003706889
-45.219436
10
['Tb' 'Tb' 'Sm' 'Sm' 'Sm' 'Sm' 'Sm' 'Sm' 'Tm' 'Tm']
1.30746
0.130746
109
-47.656574
-47.656574
-47.661617
-47.620827
oqmd-4957125
-47.5906
12
['Cu' 'Cu' 'K' 'K' 'Pd' 'Pd' 'S' 'S' 'Se' 'Se' 'Se' 'Se']
-4.57657
-0.381381
110
-238.57353
-238.57352
-233.03996
-238.36378
mp-770725
-238.549243
34
['Rb' 'Rb' 'Li' 'Li' 'Li' 'Li' 'Mn' 'Mn' 'Mn' 'Mn' 'B' 'B' 'B' 'B' 'B' 'B' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-62.851109
-1.848562
111
-999.4106
-999.4106
-985.2365
-1,000.3021
mp-1203380
-1,004.345213
152
['Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-294.042755
-1.934492
112
-377.8048
-377.80487
-364.73965
-378.465
mp-769001
-378.78142
58
['Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Sn' 'Sn' 'Sn' 'Sn' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'S' 'S' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-119.419496
-2.058957
113
-342.1602
-342.1602
-333.4234
-342.70972
mp-768574
-343.258248
52
['Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Mn' 'Mn' 'Mn' 'Mn' 'B' 'B' 'B' 'B' 'P' 'P' 'P' 'P' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-103.327388
-1.987065
114
-341.05627
-341.05627
-329.22177
-341.4638
mp-772970
-341.943987
52
['Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Mn' 'Mn' 'Mn' 'Mn' 'Si' 'Si' 'Si' 'Si' 'B' 'B' 'B' 'B' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-101.952476
-1.960625
115
-16.821787
-16.821785
-16.684425
-16.87738
agm003984906
-16.879678
4
['Al' 'Li' 'P' 'P']
-0.40355
-0.100887
116
-11.724537
-11.724537
-11.719599
-11.755945
agm003988893
-11.837004
4
['As' 'Au' 'Au' 'Cl']
1.221242
0.30531
117
-37.183437
-37.183437
-37.100597
-37.222633
agm002526437
-37.708481
5
['Mn' 'Mn' 'Mn' 'Os' 'Bi']
4.910925
0.982185
118
-202.80592
-202.80591
-201.39941
-202.92763
mp-1045638
-206.002659
40
['Ba' 'Ba' 'Ba' 'Ba' 'Ca' 'Ca' 'Cu' 'Cu' 'Bi' 'Bi' 'Bi' 'Bi' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F']
-116.976601
-2.924415
119
-117.516495
-117.51649
-116.43218
-117.47298
mp-1518025
-118.024629
20
['Ba' 'Ba' 'Ca' 'Ca' 'In' 'In' 'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-37.407306
-1.870365
120
-12.149765
-12.149763
-12.163231
-12.145643
agm004352166
-12.287073
4
['As' 'Au' 'Au' 'K']
0.031391
0.007848
121
-136.01877
-136.01877
-134.74475
-135.90233
mp-1518927
-136.068703
20
['Ba' 'Ba' 'Sr' 'Sr' 'Ce' 'Ce' 'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-49.71869
-2.485935
122
-271.54654
-271.5465
-268.6187
-270.8837
mp-1519122
-271.427363
40
['Ba' 'Ba' 'Ba' 'Ba' 'Sr' 'Sr' 'Sr' 'Sr' 'Ce' 'Ce' 'Ce' 'Ce' 'Bi' 'Bi' 'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-98.727338
-2.468183
123
-157.9107
-157.9107
-157.55081
-158.61296
mp-676664
-158.555902
30
['K' 'K' 'Ba' 'Ba' 'Ba' 'Ba' 'Dy' 'Dy' 'Bi' 'Bi' 'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-34.659019
-1.155301
124
-150.45459
-150.45457
-149.10973
-150.29674
agm005256133
-150.350128
20
['Ba' 'Ba' 'Sr' 'Sr' 'Gd' 'Gd' 'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-47.71415
-2.385708
125
-121.662056
-121.662056
-118.843765
-121.8887
oqmd-6015891
-123.151
24
['Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni']
-8.864336
-0.369347
126
-415.39453
-415.39453
-410.23813
-415.98032
mp-1228636
-416.312606
56
['Ba' 'Ba' 'Nb' 'Nb' 'Nb' 'Nb' 'Nb' 'Nb' 'Nb' 'Nb' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Pb' 'Pb' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-113.948823
-2.0348
127
-182.0911
-182.0911
-181.49774
-182.3132
mp-677325
-183.412956
33
['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Tl' 'Tl' 'Bi' 'Bi' 'Pb' 'Pb' 'Pb' 'Pb' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-56.408079
-1.709336
128
-21.026852
-21.026852
-20.866722
-21.03198
agm004171470
-21.281186
4
['Co' 'Li' 'Sc' 'Sc']
0.40689
0.101723
129
-137.85722
-137.85722
-136.30797
-137.79454
agm005243011
-138.075651
20
['Ba' 'Ba' 'Sr' 'Sr' 'Ti' 'Ti' 'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-47.806181
-2.390309
130
-36.799248
-36.799248
-36.702515
-36.566986
agm002345582
-37.124588
6
['Pr' 'Pr' 'Mn' 'Mn' 'Bi' 'Bi']
-1.45734
-0.24289
131
-14.945362
-14.945363
-14.867344
-14.879532
agm002706651
-14.965562
4
['Te' 'Bi' 'Bi' 'N']
4.282684
1.070671
132
-81.3362
-81.3362
-80.15566
-81.52897
oqmd-9682075
-81.6603
15
['Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Tc' 'Tc' 'Tc']
-5.651599
-0.376773
133
-359.7752
-359.7752
-356.4736
-360.51352
mp-562662
-360.837593
52
['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Co' 'Co' 'Co' 'Co' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F']
-108.84383
-2.093151
134
-13.920784
-13.920784
-13.942368
-13.910433
agm002929176
-14.198473
5
['Tl' 'Tl' 'Bi' 'Bi' 'Li']
0.209817
0.041963
135
-684.7718
-684.7718
-683.8598
-684.84186
mp-1215113
-684.865123
92
['Ba' 'Ba' 'Ba' 'Ba' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-48.41102
-0.526207
136
-10.982018
-10.982018
-10.91215
-10.978271
agm002695934
-11.124091
4
['Zn' 'Bi' 'Bi' 'Li']
-0.174387
-0.043597
137
-223.84549
-223.84552
-219.002
-223.97096
mp-582663
-227.197029
40
['Ba' 'Ba' 'Ba' 'Ba' 'Ca' 'Ca' 'Cr' 'Cr' 'Cr' 'Cr' 'Cu' 'Cu' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F']
-115.077687
-2.876942
138
-188.93849
-188.93848
-181.63013
-187.90355
mp-1046122
-191.104431
40
['Ba' 'Ba' 'Ba' 'Ba' 'Ca' 'Ca' 'Cu' 'Cu' 'Ni' 'Ni' 'Ni' 'Ni' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F']
-94.476903
-2.361923
139
-22.074564
-22.074562
-21.994968
-22.011103
agm002008844
-22.049397
4
['Nb' 'Nd' 'Bi' 'Bi']
0.674999
0.16875
140
-399.1494
-399.1494
-392.8914
-399.02045
mp-1229082
-405.704054
73
['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ca' 'Ca' 'Ca' 'Ca' 'Ca' 'Ca' 'Ca' 'Ca' 'Ca' 'Ca' 'Ca' 'Ca' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Hg' 'Hg' 'Hg' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-124.300971
-1.702753
141
-145.44165
-145.44165
-141.24939
-145.47116
oqmd-6133124
-146.911
30
['Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni']
-6.091437
-0.203048
142
-232.23547
-232.23546
-228.14713
-232.1046
mp-1244893
-232.136185
44
['Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-52.87577
-1.201722
143
-20.384604
-20.384604
-19.755613
-20.399456
agm003271524
-20.401267
3
['Os' 'Al' 'Al']
-1.686397
-0.562132
144
-10.377072
-10.377071
-10.329601
-10.378824
agm003157747
-10.376655
2
['P' 'Al']
-1.224223
-0.612111
145
-17.945726
-17.945726
-17.940113
-17.929344
oqmd-1990491
-18.1057
4
['Al' 'Pm' 'Pm' 'Pm']
-0.111283
-0.027821
146
-380.54553
-380.54553
-373.22208
-380.46307
mp-758007
-380.591463
58
['Ba' 'Ba' 'Ba' 'Ba' 'Ca' 'Ca' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-126.199996
-2.175862
147
-23.335636
-23.335636
-22.914938
-23.21785
agm003835766
-23.140046
4
['Al' 'Al' 'Pt' 'Pt']
-3.539809
-0.884952
148
-623.0982
-623.0982
-617.31305
-624.1987
mp-691065
-625.122576
78
['K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'Ba' 'Ba' 'Ba' 'Ba' 'Ca' 'Ca' 'U' 'U' 'U' 'U' 'U' 'U' 'U' 'U' 'U' 'U' 'U' 'U' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-226.546434
-2.904441
149
-19.88295
-19.88295
-19.772919
-19.892818
agm004110784
-19.997008
4
['Be' 'As' 'As' 'Fe']
1.51884
0.37971
150
-1,142.3782
-1,142.3782
-1,122.4574
-1,143.067
mp-1229190
-1,138.534936
140
['Ba' 'Ca' 'Ca' 'Ca' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-388.007043
-2.771479
151
-41.313873
-41.313877
-41.26509
-41.055832
oqmd-5991571
-42.46
9
['Bi' 'Bi' 'Bi' 'Lu' 'Lu' 'Lu' 'Ni' 'Ni' 'Ni']
0.098024
0.010892
152
-406.94202
-406.942
-402.21866
-407.24478
mp-1229266
-405.976788
60
['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Sr' 'Ca' 'Ca' 'Ca' 'Ru' 'Ru' 'Ru' 'Ru' 'Ru' 'Ru' 'Ru' 'Ru' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-122.500361
-2.041673
153
-276.39948
-276.39948
-272.52496
-276.38358
mp-1519963
-276.490115
40
['Ba' 'Ba' 'Ba' 'Ba' 'Sr' 'Sr' 'Sr' 'Sr' 'Ca' 'Ca' 'Ca' 'Ca' 'W' 'W' 'W' 'W' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-83.195685
-2.079892
154
-144.01779
-144.01779
-141.24698
-144.02402
mp-1843918
-144.624041
23
['Ba' 'Ba' 'Ca' 'Ca' 'Ca' 'Tl' 'Tl' 'W' 'W' 'W' 'W' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-18.679395
-0.812148
155
-326.32852
-326.3285
-322.62335
-326.65527
mp-1522444
-326.984427
40
['Ba' 'Ba' 'Ba' 'Ba' 'Sr' 'Sr' 'Sr' 'Sr' 'Ce' 'Ce' 'Ce' 'Ce' 'Hf' 'Hf' 'Hf' 'Hf' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-129.982607
-3.249565
156
-127.903656
-127.903656
-126.58864
-128.2891
agm003230486
-129.498565
24
['Ba' 'Ba' 'Ba' 'Ba' 'Fe' 'Fe' 'Co' 'Co' 'Cl' 'Cl' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F']
-60.14536
-2.506057
157
-249.40338
-249.40338
-247.7249
-249.05284
mp-561174
-251.793005
50
['Ba' 'Ba' 'Ba' 'Ba' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Te' 'Te' 'Te' 'Te' 'Te' 'Te' 'Te' 'Te' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-62.292865
-1.245857
158
-15.741372
-15.741372
-15.824831
-15.829044
agm001151728
-16.038499
4
['Mg' 'Mg' 'Pa' 'Bi']
0.54865
0.137163
159
-51.44486
-51.44486
-51.399254
-51.491127
agm001057237
-52.007524
6
['Np' 'Np' 'Nb' 'Nb' 'Bi' 'Bi']
2.042185
0.340364
160
-63.75377
-63.753777
-63.173153
-63.596878
agm003005658
-63.348202
10
['Nb' 'Nb' 'Bi' 'Bi' 'Bi' 'Bi' 'O' 'O' 'O' 'O']
-7.602254
-0.760225
161
-147.73807
-147.73807
-145.82338
-147.80467
oqmd-7889718
-147.142
24
['Al' 'Al' 'Al' 'Al' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt']
-11.020609
-0.459192
162
-45.465836
-45.46584
-44.604183
-45.71023
agm001418663
-46.530669
4
['Al' 'Pu' 'Pu' 'Pu']
0.207681
0.05192
163
-28.30143
-28.30143
-28.19257
-28.489508
agm005420394
-28.590041
6
['Al' 'Al' 'Al' 'Al' 'Al' 'Re']
2.570866
0.428478
164
-339.0686
-339.06854
-334.24222
-339.6543
mp-1228420
-339.932546
42
['Ba' 'La' 'La' 'La' 'La' 'La' 'La' 'La' 'La' 'Co' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-130.006163
-3.095385
165
-21.34873
-21.348728
-21.284039
-21.336296
agm002637580
-21.466235
4
['As' 'Bi' 'Bi' 'W']
3.913403
0.978351
166
-28.038437
-28.038437
-27.663956
-28.13165
oqmd-5733711
-28.2736
4
['Co' 'Co' 'Lu' 'Mo']
1.316839
0.32921
167
-36.774475
-36.774475
-36.794823
-36.86848
agm005993511
-37.132942
7
['Mg' 'Pa' 'Pa' 'Bi' 'Bi' 'Bi' 'Bi']
-1.009727
-0.144247
168
-11.475807
-11.475807
-11.596986
-11.534959
agm003997017
-11.784515
4
['As' 'As' 'Cd' 'K']
-0.452257
-0.113064
169
-30.195473
-30.195477
-29.866325
-30.297523
agm002292244
-30.454974
4
['Lu' 'Co' 'N' 'N']
-2.137738
-0.534434
170
-382.34363
-382.34363
-376.99472
-381.6973
mp-559863
-380.410117
58
['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Na' 'Na' 'Na' 'Na' 'Cr' 'Cr' 'Cr' 'Cr' 'Ru' 'Ru' 'Ru' 'Ru' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-107.675675
-1.856477
171
-215.21071
-215.21071
-210.82509
-214.85942
mp-1045901
-217.58521
40
['Ba' 'Ba' 'Ba' 'Ba' 'Mg' 'Mg' 'Cu' 'Cu' 'Mo' 'Mo' 'Mo' 'Mo' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F']
-101.478974
-2.536974
172
-198.83684
-198.83682
-197.12419
-198.84142
mp-1045695
-201.873681
40
['Ba' 'Ba' 'Ba' 'Ba' 'Mg' 'Mg' 'Cu' 'Cu' 'Sb' 'Sb' 'Sb' 'Sb' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F']
-112.659736
-2.816493
173
-206.20737
-206.20737
-201.08183
-205.92075
mp-1045867
-209.658225
40
['Ba' 'Ba' 'Ba' 'Ba' 'Mn' 'Mn' 'Mn' 'Mn' 'Zn' 'Zn' 'Cu' 'Cu' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F']
-100.936155
-2.523404
174
-16.302908
-16.302908
-16.19984
-16.21894
agm001847642
-16.372908
3
['Lu' 'Co' 'Se']
-1.251539
-0.41718
175
-190.36952
-190.36952
-188.29477
-189.78165
mp-1045777
-193.891634
40
['Ba' 'Ba' 'Ba' 'Ba' 'Zn' 'Zn' 'Cu' 'Cu' 'Sn' 'Sn' 'Sn' 'Sn' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F']
-105.815207
-2.64538
176
-89.6538
-89.65381
-87.81084
-89.30436
agm005491686
-89.710856
8
['Al' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re']
1.168426
0.146053
177
-134.81761
-134.81761
-135.3436
-134.67427
agm003227943
-134.888094
22
['K' 'K' 'Ba' 'Cu' 'N' 'N' 'N' 'N' 'N' 'N' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-17.092444
-0.776929
178
-10.506717
-10.506718
-10.477778
-10.471968
agm003954479
-10.638892
3
['As' 'Se' 'In']
0.25587
0.08529
179
-96.1091
-96.1091
-95.44113
-96.15515
agm004469470
-96.59205
12
['Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re']
0.551934
0.045994
180
-45.58612
-45.586124
-45.472477
-45.52171
agm004998997
-46.098179
10
['Ac' 'Ac' 'La' 'La' 'Pr' 'Pr' 'Sm' 'Sm' 'Sm' 'Sm']
0.457658
0.045766
181
-140.52684
-140.52684
-138.49922
-140.66951
mp-557043
-141.66773
19
['Ba' 'Ba' 'Nd' 'Nd' 'Ti' 'Ti' 'Cu' 'Cu' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-49.755682
-2.61872
182
-19.508688
-19.508686
-19.526886
-19.545006
agm004171215
-19.740036
4
['Pb' 'As' 'As' 'Ir']
2.136106
0.534027
183
-24.469143
-24.469143
-24.43376
-24.523544
agm002521185
-24.966616
5
['Ru' 'Ru' 'Ru' 'Mg' 'Bi']
8.346202
1.66924
184
-9.570185
-9.570184
-9.700224
-9.692928
agm001240540
-9.778703
3
['Sb' 'Mg' 'Bi']
-0.166061
-0.055354
185
-18.225422
-18.225426
-18.134384
-18.19845
agm005121803
-18.498389
4
['Mg' 'Sc' 'Sc' 'Bi']
-0.346993
-0.086748
186
-16.440655
-16.440655
-16.379526
-16.350622
agm002769975
-16.341482
4
['Te' 'Rb' 'N' 'N']
4.504059
1.126015
187
-686.2791
-686.2791
-677.8145
-686.79834
mp-556377
-688.69477
102
['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Zn' 'Zn' 'Zn' 'Zn' 'Zn' 'Zn' 'Zn' 'Zn' 'Pt' 'Pt' 'Pt' 'Pt' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-265.269458
-2.600681
188
-211.62961
-211.62961
-208.9866
-211.72488
agm003239493
-211.495051
30
['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Er' 'Er' 'Ir' 'Ir' 'Ru' 'Ru' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-65.303969
-2.176799
189
-154.22934
-154.22935
-152.30602
-154.92963
agm002108101
-154.848432
16
['Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Ru' 'Ru' 'Ru' 'Ru' 'N' 'N' 'N' 'N']
-15.989182
-0.999324
190
-306.42847
-306.42847
-301.8425
-306.50555
mp-1516671
-306.599681
40
['Ba' 'Ba' 'Ba' 'Ba' 'Sm' 'Sm' 'Sm' 'Sm' 'Eu' 'Eu' 'Eu' 'Eu' 'Sb' 'Sb' 'Sb' 'Sb' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-103.425286
-2.585632
191
-302.48032
-302.48032
-297.77377
-302.14774
mp-1516734
-301.893643
40
['Ba' 'Ba' 'Ba' 'Ba' 'Eu' 'Eu' 'Eu' 'Eu' 'Sn' 'Sn' 'Sn' 'Sn' 'W' 'W' 'W' 'W' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-66.215352
-1.655384
192
-14.300537
-14.300538
-14.427484
-14.425392
agm002518106
-14.402551
5
['Mg' 'Bi' 'Bi' 'Bi' 'Se']
2.334164
0.466833
193
-364.77747
-364.77747
-353.61792
-364.83167
mp-1228787
-365.621036
56
['Ba' 'Ba' 'Fe' 'Fe' 'Fe' 'Fe' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-88.872035
-1.587001
194
-25.25695
-25.25695
-25.151545
-25.254192
agm004747951
-25.395585
6
['Sr' 'Al' 'Al' 'Pt' 'Au' 'Au']
-3.614728
-0.602455
195
-65.23523
-65.23523
-64.98764
-65.150345
agm2000067004
-65.146779
10
['Si' 'Si' 'Si' 'Si' 'Se' 'Se' 'N' 'N' 'N' 'N']
-3.096914
-0.309691
196
-354.68768
-354.6877
-353.61005
-354.58652
agm001254100
-356.923545
80
['Se' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr']
-67.390224
-0.842378
197
-102.13616
-102.13616
-100.55353
-102.214905
agm005526205
-103.390329
19
['Zn' 'Zn' 'Tl' 'Tl' 'Ba' 'Ba' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'Fe' 'Fe' 'Fe']
-17.272708
-0.90909
198
-39.080666
-39.080666
-38.41418
-39.42761
agm002708193
-39.259385
4
['Zr' 'W' 'N' 'N']
-1.061563
-0.265391
199
-29.752377
-29.752377
-29.624949
-29.553793
agm002994020
-30.730921
10
['Mg' 'Mg' 'Mg' 'Mg' 'Bi' 'Bi' 'Sn' 'Sn' 'Sn' 'Sn']
-0.519042
-0.051904