Datasets:
LeMaterial
/
LeMat-Bulk-MLIP-Formation-Energies

Dataset card Data Studio Files
xet
Community
data_dataset_pos
int64
0
1.96M
mace_mp_energy
float64
-2,613.03
16k
mace_omat_energy
float64
-2,613.03
16k
orb_energy
float64
-2,562.33
1.93k
uma_energy
float64
-2,615.15
1.19k
immutable_id
stringlengths
4
13
true_energy
float64
-2,617.15
5.19k
nsites
int64
1
444
species_at_sites
stringlengths
5
1.85k
formation_energy
float64
-904.18
5.21k
formation_energy_per_atom
float64
-5.46
651
200
-556.3096
-556.3096
-538.72485
-556.56177
mp-1204631
-556.512939
90
['Ba' 'Ba' 'P' 'P' 'P' 'P' 'P' 'P' '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' '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']
-133.844577
-1.487162
201
-35.74607
-35.74607
-35.18855
-35.626926
agm003786932
-35.416907
4
['Mo' 'Mo' 'Mo' 'Al']
0.876911
0.219228
202
-8.33689
-8.33689
-8.368481
-8.333385
oqmd-3703280
-8.35841
2
['Al' 'Nd']
0.151984
0.075992
203
-1,015.4077
-1,015.4077
-1,001.8028
-1,015.2328
mp-695157
-1,018.911102
152
['K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'In' 'In' 'In' 'In' 'In' 'In' 'In' 'In' 'In' 'In' 'In' 'In' 'In' 'In' 'In' 'In' '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']
-344.786477
-2.268332
204
-274.64188
-274.64188
-267.56378
-274.38586
mp-697820
-275.798916
40
['Ba' 'Ba' 'Ba' 'Ba' 'La' 'La' 'La' 'La' 'Mn' 'Mn' 'Mn' 'Mn' 'In' 'In' 'In' 'In' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-81.706883
-2.042672
205
-96.46992
-96.46992
-94.02336
-96.4657
agm005253891
-96.87744
14
['Ba' 'Ba' 'Mn' 'Mn' 'Mn' 'Al' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-22.113646
-1.579546
206
-11.898569
-11.898569
-11.955284
-11.922974
agm002522806
-12.29191
5
['Mg' 'Mg' 'Mg' 'Bi' 'Ti']
4.299699
0.85994
207
-212.02574
-212.02571
-209.24062
-212.08197
mp-1228300
-211.862248
30
['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Lu' 'Lu' 'Ir' 'Ir' 'Ru' 'Ru' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-65.752752
-2.191758
208
-12.593364
-12.593364
-12.567841
-12.566037
agm001213507
-12.724694
4
['Mg' 'Mg' 'Tm' 'Bi']
-1.159316
-0.289829
209
-38.92256
-38.92256
-39.04066
-38.995373
agm002884020
-38.949724
8
['S' 'S' 'Mo' 'Mo' 'Bi' 'Bi' 'Bi' 'Bi']
6.530712
0.816339
210
-30.409485
-30.409481
-30.185043
-30.333103
agm001242103
-30.46205
4
['Mo' 'Bi' 'Ti' 'Ti']
0.064616
0.016154
211
-357.1198
-357.1198
-358.31906
-360.4242
mp-1224564
-361.60936
64
['K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'Ba' 'Ba' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'O' 'O']
-79.07652
-1.235571
212
-21.387955
-21.387955
-21.482893
-21.38509
agm003793632
-21.429262
4
['As' 'As' 'K' 'Os']
0.21763
0.054407
213
-347.28876
-347.2888
-341.89478
-347.41345
mp-1228731
-344.287983
48
['Ba' 'Ba' 'Li' 'Li' 'Li' 'La' 'La' 'La' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-74.446973
-1.550979
214
-466.29538
-466.29535
-459.2247
-466.72974
mp-695278
-467.787524
60
['Ba' 'Ba' 'Ba' 'La' 'La' 'La' 'La' 'La' 'La' 'La' 'La' 'La' 'Mg' 'Mg' 'Mg' 'Mg' 'Mg' 'Mg' 'Mg' 'Nb' 'Nb' 'Nb' 'Nb' 'Nb' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-176.958086
-2.949301
215
-23.884552
-23.884552
-23.546165
-23.974895
agm002773566
-24.040212
4
['Zn' 'Zr' 'N' 'N']
2.467258
0.616814
216
-19.845673
-19.84567
-19.89866
-19.904598
agm004028151
-20.000279
4
['As' 'As' 'Te' 'La']
-2.620923
-0.655231
217
-225.05515
-225.05515
-219.08382
-225.08359
mp-743694
-226.029461
30
['Ba' 'Ba' 'La' 'La' 'La' 'La' 'Mn' 'Mn' 'Mn' 'Mn' 'Mn' 'Sn' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-63.363267
-2.112109
218
-220.3977
-220.3977
-215.85172
-220.24892
mp-684803
-220.643187
29
['Ba' 'Ba' 'Ba' 'La' 'La' 'La' 'Mn' 'Mn' 'W' 'W' 'W' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-53.606364
-1.848495
219
-553.6074
-553.6075
-546.01843
-553.82153
mp-766208
-554.484037
66
['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Li' 'Li' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Nb' 'Nb' 'Nb' 'Nb' 'Nb' 'Nb' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-190.72679
-2.8898
220
-42.899933
-42.899933
-42.81892
-42.96558
mp-27469
-42.943114
5
['N' 'N' 'Bi' 'Th' 'Th']
-7.537127
-1.507425
221
-570.89624
-570.8962
-562.58856
-571.32574
mp-677212
-572.106136
66
['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Li' 'Li' 'Ta' 'Ta' 'Ta' 'Ta' 'Ta' 'Ta' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-198.400628
-3.00607
222
-28.657093
-28.657093
-27.894733
-28.180672
agm002042779
-28.250796
5
['P' 'As' 'Au' 'C' 'C']
3.554853
0.710971
223
-13.871494
-13.871494
-13.843079
-13.809446
agm004228864
-14.102038
4
['As' 'Li' 'Pb' 'Pb']
-0.118137
-0.029534
224
-359.55606
-359.55606
-352.15244
-359.43048
mp-1228802
-359.172321
48
['Ba' 'Ba' 'Li' 'Li' 'Li' 'Y' 'Y' 'Y' 'W' 'W' 'W' 'W' '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' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-67.807489
-1.412656
225
-114.93643
-114.93643
-110.829216
-114.32533
mp-1813181
-115.123131
23
['Ba' 'Ba' 'Mg' 'Mg' 'Mg' 'Tl' 'Tl' 'Ni' 'Ni' 'Ni' 'Ni' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-19.106911
-0.830735
226
-58.781384
-58.781384
-57.20085
-58.85509
agm004469379
-60.69001
12
['Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni']
-3.546678
-0.295556
227
-61.954807
-61.954803
-61.91484
-61.911083
agm005538298
-62.342979
12
['Tm' 'Tm' 'Tm' 'Tm' 'Tm' 'Tm' 'Tm' 'Sc' 'Sc' 'Sc' 'Sc' 'Sc']
0.652509
0.054376
228
-16.42783
-16.427828
-16.289373
-16.418903
oqmd-3740240
-16.444
3
['As' 'Li' 'Tc']
0.489219
0.163073
229
-386.73688
-386.73688
-380.6587
-387.00943
mp-676975
-387.350523
50
['Ba' 'Ba' 'Ba' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Ti' 'Ti' 'Ti' 'Nb' 'Nb' 'Nb' 'Nb' 'Nb' 'Nb' 'Nb' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-128.409782
-2.568196
230
-21.296501
-21.296501
-21.11049
-21.187696
oqmd-3058677
-21.2594
3
['As' 'Lu' 'Re']
0.365828
0.121943
231
-129.41801
-129.418
-127.276054
-129.63037
agm005275837
-129.807085
20
['Ba' 'Ba' 'Nd' 'Nd' 'Ni' 'Ni' 'Sb' 'Sb' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-37.108712
-1.855436
232
-193.9471
-193.94708
-191.76843
-194.20291
mp-1227980
-194.396269
25
['Ba' 'Zr' 'Zr' 'Ti' 'Ti' 'Ti' 'Pb' 'Pb' 'Pb' 'Pb' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-62.477176
-2.499087
233
-603.6042
-603.6042
-599.1361
-603.89905
mp-695389
-605.047637
90
['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Pr' 'Pr' 'Pr' 'Pr' 'Pr' 'Pr' 'Pr' 'Pr' 'Pr' 'Sn' 'Sn' 'Sn' 'Sn' 'Sb' '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' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-222.965263
-2.477392
234
-152.6865
-152.68648
-150.04417
-152.50343
agm003224296
-144.444791
20
['Ba' 'Sr' 'Sr' 'Sr' 'Yb' 'Yb' 'Re' 'Re' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-50.024386
-2.501219
235
-79.12257
-79.12257
-78.74709
-79.24837
agm002358634
-79.759135
12
['As' 'As' 'As' 'As' 'Nd' 'Nd' 'Nd' 'Nd' 'Ti' 'Ti' 'Ti' 'Ti']
-10.483613
-0.873634
236
-26.216051
-26.21605
-26.288193
-26.32638
agm002225561
-26.310569
10
['Cs' 'Cs' 'I' 'I' 'I' 'I' 'I' 'I' 'As' 'Na']
-9.31091
-0.931091
237
-22.957031
-22.957031
-22.985394
-23.022474
agm002551736
-22.948129
5
['Nb' 'Bi' 'Bi' 'Bi' 'Pd']
4.082227
0.816445
238
-146.93607
-146.93607
-143.29932
-146.96504
mp-1518778
-147.324103
20
['Ba' 'Ba' 'Sr' 'Sr' 'Tb' 'Tb' 'W' 'W' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-45.422698
-2.271135
239
-31.99847
-31.99847
-31.812805
-32.031242
agm001810603
-32.264988
4
['Ru' 'Ru' 'Nb' 'Bi']
0.362296
0.090574
240
-313.15494
-313.15494
-309.52274
-313.66263
mp-676665
-314.436022
40
['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ta' 'Ta' 'Ta' 'Ta' 'Ti' 'Ti' 'Zn' 'Zn' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-114.297569
-2.857439
241
-408.49402
-408.49402
-405.289
-411.6751
agm001234254
-411.649073
84
['Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Be' 'Be' 'Be' 'Be' 'N' 'N' 'N' 'N' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' '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']
-32.525981
-0.387214
242
-497.8833
-497.8833
-480.192
-497.65402
mp-707876
-497.858397
78
['Ca' 'Ca' 'Ca' 'Ca' 'Ca' 'Ca' 'Be' 'Be' 'Be' 'Be' 'P' 'P' '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' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-161.357335
-2.068684
243
-309.0803
-309.08026
-304.28534
-309.29462
mp-40201
-309.340632
46
['Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Be' 'Be' 'Be' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Cl' 'Cl' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-115.89204
-2.519392
244
-76.69562
-76.69562
-76.39368
-76.83838
agm003023312
-77.217261
10
['Nb' 'Nb' 'Nb' 'Nb' 'Bi' 'Bi' 'Ti' 'Ti' 'Ti' 'Ti']
2.913801
0.29138
245
-267.4542
-267.4542
-251.39725
-268.64728
mp-721303
-269.546754
52
['Li' 'Li' 'Li' 'Li' 'Be' 'Be' 'Be' 'Be' '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' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F']
-81.641868
-1.570036
246
-65.05858
-65.05858
-64.52367
-64.84956
oqmd-10016259
-64.8991
11
['Cu' 'Cu' 'La' 'La' 'Nd' 'Pt' 'Pt' 'Si' 'Si' 'Si' 'Si']
-8.264266
-0.751297
247
-69.78555
-69.78556
-69.61326
-69.76742
agm002239668
-69.995131
12
['Tb' 'Tb' 'Tb' 'Tb' 'Tb' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se']
-22.417343
-1.868112
248
-484.43414
-484.43414
-461.64832
-484.41168
mp-1198243
-484.632736
80
['Mg' 'Mg' 'Mg' 'Mg' 'Be' 'Be' 'Be' 'Be' 'Be' 'Be' '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' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-146.615291
-1.832691
249
-69.19274
-69.19274
-68.149605
-69.332436
agm002298610
-69.493499
10
['Ca' 'Ca' 'Ir' 'O' 'O' 'O' 'O' 'O' 'O' 'Er']
-22.312428
-2.231243
250
-37.930973
-37.930973
-38.012863
-38.047577
agm002166265
-38.153825
12
['Na' 'Na' 'Na' 'Na' 'S' 'S' 'S' 'S' 'Rb' 'Rb' 'Rb' 'Rb']
-12.222575
-1.018548
251
-348.3589
-348.3589
-344.3783
-348.68924
mp-776348
-348.427267
54
['Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Bi' 'Bi' 'Bi' 'Bi' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' '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']
-81.417839
-1.507738
252
-173.19363
-173.19363
-171.86493
-173.5457
oqmd-8169990
-174.135
17
['Al' 'Al' 'Al' 'Al' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re']
2.660584
0.156505
253
-18.835283
-18.835283
-18.447319
-18.742094
agm003811530
-18.984516
3
['Rh' 'Rh' 'Al']
-0.539066
-0.179689
254
-31.10532
-31.105318
-30.923628
-31.176746
agm004424408
-31.326783
4
['Ru' 'Ru' 'Ru' 'Al']
0.243301
0.060825
255
-72.37284
-72.37284
-71.74014
-72.74365
agm003339344
-73.760904
9
['Np' 'Np' 'Np' 'Ni' 'Ni' 'As' 'As' 'As' 'As']
-4.736874
-0.526319
256
-132.8039
-132.8039
-131.39528
-132.70442
mp-1519157
-133.002893
20
['Sr' 'Sr' 'Ca' 'Ca' 'La' 'La' 'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-48.511467
-2.425573
257
-13.733984
-13.733984
-13.722399
-13.68276
oqmd-2364053
-14.0236
4
['Na' 'Sc' 'Sc' 'Zn']
1.254862
0.313716
258
-261.84076
-261.84076
-258.62845
-261.5479
mp-1520661
-262.241249
40
['Sr' 'Sr' 'Sr' 'Sr' 'Ca' 'Ca' 'Ca' 'Ca' 'Tb' 'Tb' 'Tb' 'Tb' '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']
-94.452981
-2.361325
259
-164.23384
-164.23386
-164.65201
-164.72324
mp-696998
-165.901329
44
['K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'Bi' 'Bi' 'H' 'H' 'H' 'H' 'H' 'H' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F']
-79.522022
-1.807319
260
-183.68094
-183.68094
-183.21538
-183.97365
mp-23645
-184.083731
36
['K' 'K' 'K' 'K' 'Bi' 'Bi' 'Bi' 'Bi' 'S' 'S' 'S' 'S' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-53.474822
-1.485412
261
-17.939373
-17.939373
-17.71481
-17.997263
agm003798087
-18.478867
4
['Co' 'Mg' 'Mg' 'Mn']
1.007519
0.25188
262
-26.31064
-26.310642
-26.275145
-26.3904
agm002009778
-26.739361
4
['Mg' 'Pa' 'Pa' 'Co']
0.968163
0.242041
263
-661.50793
-661.50793
-653.8779
-662.2495
mp-642974
-659.164797
104
['Sr' 'Sr' 'Cr' 'Cr' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-119.384956
-1.147932
264
-180.32329
-180.3233
-178.00851
-179.95264
agm003239031
-181.822286
30
['Sr' 'Sr' 'Sr' 'Sr' 'Dy' 'Dy' 'Cu' 'Cu' 'Cu' 'Cu' 'Bi' 'Bi' 'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-54.63458
-1.821153
265
-18.28381
-18.28381
-17.112333
-16.875034
agm002718142
-16.677723
4
['Cr' 'Al' 'Al' 'O']
5.419885
1.354971
266
-20.94994
-20.94994
-20.848406
-20.945747
agm001219069
-21.110278
4
['Pb' 'Tb' 'Pd' 'Pd']
-2.386018
-0.596504
267
-67.53595
-67.53595
-66.650536
-67.49684
agm002195719
-67.644684
12
['Ir' 'Ir' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Dy' 'Dy' 'Dy' 'Dy']
-9.045548
-0.753796
268
-22.562714
-22.562714
-22.526987
-22.647602
agm005420940
-22.582637
6
['Al' 'Al' 'Al' 'Sb' 'Sb' 'Sb']
1.027085
0.171181
269
-77.62866
-77.62866
-77.08829
-77.66688
agm003002942
-78.032243
10
['Nb' 'Nb' 'Nb' 'Nb' 'Rh' 'Rh' 'Rh' 'Rh' 'Bi' 'Bi']
-0.085976
-0.008598
270
-15.012677
-15.012677
-14.926168
-14.888922
oqmd-5524035
-14.9806
3
['Pb' 'Si' 'Th']
1.572601
0.5242
271
-11.004352
-11.004352
-11.030296
-11.029728
agm005588644
-11.344561
4
['In' 'In' 'I' 'Cl']
-2.440602
-0.61015
272
-22.191452
-22.191452
-21.440533
-22.237703
agm002161304
-22.498115
4
['Si' 'Co' 'Co' 'Mg']
-1.252446
-0.313111
273
-18.720554
-18.720552
-18.76394
-18.7758
agm002448630
-18.853647
5
['I' 'Ir' 'Ir' 'Ir' 'Cl']
11.129589
2.225918
274
-225.24759
-225.24756
-222.32286
-225.2689
agm005222226
-224.909991
28
['Eu' 'Eu' 'Ti' 'Ti' 'Nb' 'Nb' 'Bi' 'Bi' 'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-63.405028
-2.264465
275
-137.89194
-137.89194
-134.4897
-137.63318
mp-1221020
-138.102205
20
['Nd' 'Nd' 'Mn' 'Mn' 'Fe' 'Fe' 'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-26.028216
-1.301411
276
-132.48154
-132.48155
-129.6737
-132.59119
mp-1217793
-133.263891
20
['Sr' 'Ti' 'Fe' 'Fe' 'Fe' 'Bi' 'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-27.13324
-1.356662
277
-236.175
-236.17499
-233.07156
-236.40167
agm003234841
-236.509777
28
['Gd' 'Gd' 'Ti' 'Ti' 'Nb' 'Nb' 'Bi' 'Bi' 'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-67.391871
-2.406853
278
-24.032894
-24.032894
-23.90041
-23.966625
agm002729532
-23.956736
4
['Y' 'S' 'S' 'Pd']
-4.041684
-1.010421
279
-30.263577
-30.263573
-29.899513
-30.315527
agm002106060
-30.447856
5
['Bi' 'P' 'Ir' 'S' 'N']
0.174534
0.034907
280
-149.20023
-149.20023
-147.43283
-149.38629
agm003225194
-149.720264
20
['K' 'Na' 'Ti' 'Ti' 'Ti' 'Ti' 'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-48.420568
-2.421028
281
-338.3583
-338.3583
-335.56998
-338.70978
mp-561230
-339.121749
52
['K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'Bi' 'Bi' 'Bi' 'Bi' 'P' 'P' 'P' 'P' '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' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-82.555919
-1.587614
282
-273.0228
-273.02283
-267.9743
-273.2092
mp-775601
-273.829923
40
['Li' 'Li' 'Li' 'Li' 'Li' 'Mn' 'Mn' 'Mn' 'Bi' 'Bi' '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']
-77.534023
-1.938351
283
-21.349697
-21.349697
-21.320908
-21.3608
agm003614450
-21.471679
4
['La' 'Nd' 'Bi' 'Bi']
-4.013021
-1.003255
284
-71.51523
-71.51523
-70.02745
-71.50532
agm005255681
-71.182203
10
['Na' 'Sr' 'Ce' 'W' 'O' 'O' 'O' 'O' 'O' 'O']
-19.508889
-1.950889
285
-585.69336
-585.69336
-571.5582
-589.6722
mp-567467
-590.286367
126
['Cd' 'Cd' 'Cd' 'Cd' 'Cd' 'Cd' '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' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'N' 'N' 'N' 'N' 'N' 'N']
-38.548856
-0.305943
286
-216.97324
-216.97322
-214.74158
-218.56172
mp-1201319
-218.392926
40
['Co' 'Co' 'Co' 'Co' 'C' 'C' 'C' 'C' 'Br' 'Br' 'Br' 'Br' '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']
46.64259
1.166065
287
-264.0824
-264.0824
-263.66977
-264.77084
agm003244991
-263.857626
36
['Li' 'Li' 'Li' 'Li' 'Eu' 'Eu' 'Eu' 'Eu' 'Eu' 'Eu' 'Eu' 'Eu' 'C' 'C' 'C' 'C' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N']
-50.26093
-1.396137
288
-692.4227
-692.4227
-706.51636
-708.34894
mp-704542
-711.093108
100
['Ge' 'Ge' 'Ge' 'Ge' 'W' 'W' 'W' 'W' 'W' 'W' 'W' 'W' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-7.875471
-0.078755
289
-57.82575
-57.825745
-57.768974
-57.832375
agm003536161
-57.687785
11
['Nd' 'Bi' 'Bi' 'Pd' 'Pd' 'Pd' 'Pd' 'Pd' 'Pd' 'Pd' 'Pd']
-3.615369
-0.32867
290
-21.033867
-21.033867
-20.97487
-21.022106
agm002937309
-21.783135
5
['Ni' 'Ni' 'Bi' 'Bi' 'Sn']
1.549596
0.309919
291
-74.71074
-74.71075
-74.67806
-74.76274
agm002168896
-76.114644
12
['Ni' 'Ni' 'Ni' 'Ni' 'Bi' 'Bi' 'Bi' 'Bi' 'Zr' 'Zr' 'Zr' 'Zr']
-3.272914
-0.272743
292
-23.985199
-23.985199
-23.733316
-23.918793
agm002563843
-23.967509
5
['S' 'Bi' 'O' 'O' 'O']
-1.084053
-0.216811
293
-499.50677
-499.5068
-488.8974
-502.89267
oqmd-10043147
-503.392
108
['Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' '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' 'Zn' 'Zn' 'Zn' 'Zn']
-39.736306
-0.367929
294
-42.940968
-42.940968
-43.100372
-43.24033
agm002191416
-43.287971
8
['Se' 'Se' 'Se' 'Se' 'Se' 'Se' 'Ti' 'Ti']
-6.555688
-0.819461
295
-21.393354
-21.393354
-21.123264
-21.251162
agm002775272
-21.25971
4
['Sb' 'Bi' 'O' 'O']
-3.334992
-0.833748
296
-16.983557
-16.983555
-17.00188
-17.080912
agm002719009
-17.055563
4
['Si' 'Si' 'Bi' 'O']
2.633671
0.658418
297
-284.23514
-284.23514
-279.75
-284.76898
mp-761745
-285.317548
66
['Sr' 'Sr' 'Cd' 'Cd' 'Cd' 'Cd' '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' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-70.218234
-1.063913
298
-45.042572
-45.042572
-44.36299
-45.120922
agm002862066
-46.22877
8
['Ni' 'Ni' 'Ni' 'Ni' 'Se' 'Se' 'N' 'N']
0.560905
0.070113
299
-30.193054
-30.193054
-30.099222
-30.245695
agm002706576
-30.269501
4
['S' 'Os' 'Os' 'N']
4.660557
1.165139