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
700
-24.716707
-24.71671
-24.684391
-24.717947
agm002750561
-24.705188
4
['Y' 'Nb' 'Bi' 'Bi']
-0.282164
-0.070541
701
-26.118711
-26.118711
-26.146576
-26.12668
agm2000089280
-26.070198
8
['Li' 'Li' 'Li' 'Li' 'I' 'I' 'Cl' 'Cl']
-11.614415
-1.451802
702
-29.446573
-29.446575
-29.217539
-29.698498
oqmd-6932262
-29.5085
3
['Nb' 'Pu' 'Zr']
3.566216
1.188739
703
-173.3302
-173.33018
-162.74992
-173.49648
mp-867667
-174.711309
28
['Li' 'Li' 'Li' 'Li' 'Mn' 'Mn' 'Mn' 'Cr' 'Cr' 'Cu' 'Cu' 'Cu' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-28.616552
-1.02202
704
-189.51224
-189.51225
-182.5913
-189.78978
mp-775290
-190.656549
28
['Li' 'Li' 'Li' 'Li' 'Nb' 'Nb' 'Cr' 'Cr' 'Cr' 'Cu' 'Cu' 'Cu' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-42.026923
-1.500962
705
-23.262579
-23.262579
-23.233068
-23.255407
agm003636440
-23.331928
4
['Nd' 'Zr' 'Bi' 'Bi']
-2.25403
-0.563507
706
-277.5585
-277.55847
-273.27762
-277.85455
mp-726391
-278.672949
38
['Zr' 'Zr' 'Cr' 'Cr' 'Cu' 'Cu' 'Cu' 'Cu' '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']
-74.424054
-1.958528
707
-98.258675
-98.258675
-97.30536
-98.61838
mp-505311
-99.648361
16
['Sr' 'Sr' 'Sr' 'Sr' 'Cr' 'Cr' 'Cu' 'Cu' 'S' 'S' 'O' 'O' 'O' 'O' 'O' 'O']
-27.407061
-1.712941
708
-10.134736
-10.134736
-9.967289
-9.953943
agm002446097
-10.371377
5
['I' 'Rh' 'Cl' 'Cl' 'Cl']
4.080542
0.816108
709
-327.80048
-327.80048
-322.40457
-327.2988
mp-1522994
-323.790243
40
['Eu' 'Eu' 'Eu' 'Eu' 'Hf' 'Hf' 'Hf' 'Hf' 'Cr' 'Cr' 'Cr' 'Cr' 'Sn' 'Sn' 'Sn' 'Sn' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-69.220228
-1.730506
710
-272.0042
-272.00418
-264.67273
-272.77954
mp-1255651
-274.292547
52
['Cr' 'Cr' 'Si' 'Si' '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' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F']
-80.160911
-1.541556
711
-12.426237
-12.426239
-12.408257
-12.490857
oqmd-7187142
-13.1085
4
['Bi' 'Bi' 'Ni' 'Zn']
1.708708
0.427177
712
-218.68256
-218.68256
-210.22507
-219.00809
mp-758681
-219.343493
32
['Li' 'Li' 'Li' 'Li' 'Cr' 'Cr' 'Cr' 'Cr' 'P' 'P' 'P' 'P' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'F' 'F' 'F' 'F']
-64.441987
-2.013812
713
-473.4534
-473.45343
-461.80292
-473.94534
mp-759293
-475.298374
72
['Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Cr' 'Cr' 'Cr' 'Cr' 'Cr' 'Cr' 'Cr' 'Cr' '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' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F']
-150.184767
-2.0859
714
-330.27078
-330.27078
-324.02054
-330.71484
mp-559615
-331.265848
54
['Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Cr' 'Cr' 'Cr' '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' 'F' 'F' 'F' 'F' 'F' 'F']
-119.283356
-2.208951
715
-7.418621
-7.41862
-7.262123
-7.267732
agm002450014
-7.398412
5
['I' 'I' 'I' 'Sb' 'Cl']
3.229431
0.645886
716
-186.62834
-186.62836
-175.1378
-186.74953
mp-849471
-187.496726
28
['Li' 'Li' 'Li' 'Li' 'Mn' 'Mn' 'Mn' 'Cr' 'Cr' 'Fe' 'Fe' 'Fe' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-28.284673
-1.010167
717
-12.223933
-12.223933
-12.165298
-12.168654
agm005124290
-12.289414
4
['Sr' 'Sr' 'I' 'Cl']
-5.522268
-1.380567
718
-202.9039
-202.9039
-194.57205
-203.3305
mp-755224
-203.772667
28
['Li' 'Li' 'Li' 'Li' 'Nb' 'Nb' 'Cr' 'Cr' 'Cr' 'Fe' 'Fe' 'Fe' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-42.025744
-1.500919
719
-374.41223
-374.4122
-357.79263
-374.8837
mp-861530
-374.331291
56
['Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Cr' 'Cr' 'Cr' 'Cr' 'Cr' 'Cr' 'Cr' 'Cr' 'Fe' 'Fe' 'Fe' 'Fe' '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']
-72.736872
-1.298873
720
-178.24117
-178.24118
-170.48921
-178.11519
mp-773518
-178.836205
28
['Li' 'Li' 'Li' 'Li' 'Cr' 'Cr' 'Cr' 'Fe' 'Fe' 'Fe' 'Te' 'Te' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-31.191281
-1.113974
721
-448.60602
-448.60602
-434.01215
-449.27405
mp-769457
-451.358395
62
['Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Cr' 'Cr' 'Fe' 'Fe' 'Fe' 'Fe' 'Fe' 'Fe' 'Fe' 'Fe' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-107.307468
-1.730766
722
-267.31644
-267.31647
-260.2565
-267.22668
mp-793763
-267.778757
36
['Nb' 'Cr' 'Cr' 'Fe' 'Fe' 'Fe' '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']
-61.411183
-1.705866
723
-253.00397
-253.00397
-246.7166
-252.59473
mp-776666
-253.340185
36
['Cr' 'Fe' 'Fe' 'Fe' 'Sn' 'Sn' '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']
-58.805225
-1.633478
724
-749.3291
-749.3291
-731.7716
-751.826
mp-1196504
-747.102073
128
['K' 'K' 'K' 'K' 'Cr' 'Cr' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' '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' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-119.6144
-0.934487
725
-326.34003
-326.34003
-313.6106
-327.26367
mp-698227
-327.244818
56
['Cr' 'Cr' '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' 'N' 'N' 'N' 'N' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-65.470681
-1.169119
726
-31.383501
-31.383501
-30.743776
-31.267307
agm002714786
-31.548409
4
['Ni' 'As' 'Os' 'Os']
1.34582
0.336455
727
-672.5221
-672.52203
-645.6791
-675.7644
mp-720256
-675.978901
116
['Cr' 'Cr' 'Cr' 'Cr' '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' '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' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-125.309448
-1.080254
728
-421.52728
-421.52728
-411.62695
-422.3057
mp-775341
-422.281973
84
['Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Cr' 'Cr' 'Cr' 'Cr' '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' 'S' 'S' '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']
-98.243004
-1.16956
729
-248.2746
-248.2746
-246.5121
-248.49113
mp-561037
-248.934367
39
['K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'U' 'Cr' 'Cr' 'Cr' 'Cr' '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']
-54.455756
-1.396301
730
-155.4893
-155.4893
-150.36565
-155.52977
mp-1218266
-156.145839
20
['Sr' 'La' 'La' 'La' 'Mn' 'Mn' 'Mn' 'Cr' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-43.014229
-2.150711
731
-17.677887
-17.677887
-17.8433
-17.927315
agm002759976
-17.702504
4
['I' 'W' 'Cl' 'Cl']
0.512167
0.128042
732
-59.91181
-59.91181
-59.275803
-59.710247
agm003449965
-59.648115
14
['Bi' 'Bi' 'Sb' 'Sb' 'Sb' 'Sb' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S']
-2.353781
-0.168127
733
-209.5936
-209.5936
-200.4496
-209.8302
mp-756399
-210.18019
28
['Li' 'Li' 'Li' 'Li' 'Mn' 'Mn' 'Mn' 'Nb' 'Nb' 'Cr' 'Cr' 'Cr' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-46.332779
-1.654742
734
-207.73363
-207.73363
-192.90784
-208.01758
mp-774408
-208.250708
34
['Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Mn' 'Mn' 'Mn' 'Cr' 'Cr' 'Cr' 'Ni' 'Ni' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-41.74698
-1.227852
735
-190.6077
-190.6077
-183.06552
-190.7376
mp-774806
-191.103024
28
['Li' 'Li' 'Li' 'Li' 'Mn' 'Mn' 'Mn' 'Cr' 'Cr' 'Cr' 'Sb' 'Sb' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-39.390205
-1.406793
736
-184.94548
-184.94547
-178.79237
-184.80522
mp-774791
-185.373675
28
['Li' 'Li' 'Li' 'Li' 'Mn' 'Mn' 'Mn' 'Cr' 'Cr' 'Cr' 'Te' 'Te' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-35.628264
-1.272438
737
-16.954432
-16.954432
-16.631706
-16.920635
agm002586601
-16.861969
5
['S' 'Bi' 'Se' 'Se' 'Se']
1.615368
0.323074
738
-14.156371
-14.15637
-14.21814
-14.254444
agm002660741
-14.314745
4
['I' 'I' 'W' 'Cl']
3.599938
0.899984
739
-220.2237
-220.2237
-211.61508
-220.33913
mp-757702
-220.440144
28
['Li' 'Li' 'Li' 'Li' 'Ti' 'Ti' 'Nb' 'Nb' 'Nb' 'Cr' 'Cr' 'Cr' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-58.111501
-2.075411
740
-60.829556
-60.82955
-60.44031
-60.65997
agm003449794
-61.331801
14
['Sn' 'Sn' 'Sn' 'Sn' 'Bi' 'Bi' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S']
-4.514234
-0.322445
741
-167.60994
-167.60994
-159.36952
-167.79514
mp-774864
-168.366771
28
['Li' 'Li' 'Li' 'Li' 'Cr' 'Cr' 'Cr' 'Ni' 'Ni' 'Ni' 'Sn' 'Sn' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-27.057048
-0.966323
742
-196.13768
-196.13766
-186.96227
-196.65843
mp-782652
-196.908861
28
['Li' 'Li' 'Li' 'Li' 'Ti' 'Ti' 'Ti' 'Cr' 'Cr' 'Cr' 'Ni' 'Ni' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-45.703846
-1.63228
743
-181.87671
-181.87671
-173.34935
-182.11588
mp-757815
-181.49759
28
['Li' 'Li' 'Li' 'Li' 'Cr' 'Cr' 'Cr' 'Ni' 'Ni' 'Ni' 'W' 'W' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-22.275551
-0.795555
744
-278.02194
-278.02194
-276.94485
-279.59937
agm005233475
-280.368128
44
['Li' 'Li' 'Li' 'Li' 'V' 'V' 'Cr' 'Cr' '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']
-53.058337
-1.205871
745
-221.8522
-221.8522
-218.24536
-222.86345
mp-769549
-223.032403
35
['Li' 'Zn' 'Cr' 'Cr' 'Cr' 'S' 'S' 'S' 'S' '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']
-47.117571
-1.346216
746
-177.96463
-177.96463
-173.15086
-178.08614
mp-755860
-178.617732
28
['Li' 'Li' 'Li' 'Li' 'Cr' 'Cr' 'Cr' 'Sn' 'Sn' 'Sn' 'Sb' 'Sb' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-42.389146
-1.513898
747
-202.83916
-202.83916
-196.81708
-203.20021
mp-758653
-203.423292
28
['Li' 'Li' 'Li' 'Li' 'Ti' 'Ti' 'Ti' 'Cr' 'Cr' 'Cr' 'Sb' 'Sb' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-55.52624
-1.98308
748
-381.44867
-381.44867
-368.75433
-381.59
mp-1333330
-382.208117
56
['Mg' 'Mg' 'Mg' 'Mg' 'Cr' 'Cr' 'Cr' 'Cr' 'Ni' 'Ni' 'Ni' 'Ni' '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']
-92.27397
-1.647749
749
-272.25446
-272.25446
-265.92365
-272.748
mp-1044303
-273.120401
36
['Mg' 'Mg' 'Ti' 'Ti' 'Cr' 'Cr' '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']
-83.35172
-2.315326
750
-214.4707
-214.4707
-210.92575
-213.82167
oqmd-8188784
-213.893
24
['Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'W' 'W' 'W' 'W' 'W' 'W' 'W' 'W' 'W' 'W' 'W' 'W' 'W' 'W']
5.032988
0.209708
751
-17.062815
-17.062813
-17.03593
-17.03901
agm002729340
-17.053709
4
['Sr' 'S' 'S' 'Bi']
-3.23354
-0.808385
752
-175.67603
-175.67603
-173.39818
-175.68454
oqmd-6011259
-175.733
24
['Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'W' 'W' 'W' 'W' 'W' 'W' 'W' 'W' 'W' 'W']
6.30598
0.262749
753
-279.55222
-279.55222
-273.8169
-280.28748
mp-725932
-280.797846
36
['Ti' 'Ti' 'Mn' 'Mn' 'Cr' 'Cr' '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']
-75.898704
-2.108297
754
-272.33844
-272.33844
-265.45056
-271.83292
mp-772553
-271.947765
36
['Na' 'Na' 'Ti' 'Ti' 'Ti' 'Cr' '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']
-84.467589
-2.346322
755
-9.444032
-9.444031
-9.424535
-9.493011
agm003162411
-9.817066
4
['Zn' 'Zn' 'Al' 'Al']
0.215974
0.053993
756
-27.921553
-27.921555
-28.051146
-27.976357
agm002044040
-27.94878
10
['I' 'I' 'C' 'C' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br']
3.65374
0.365374
757
-40.726086
-40.72609
-39.81994
-40.778442
agm002807918
-40.615694
8
['C' 'C' 'Br' 'Br' 'N' 'N' 'N' 'N']
14.565799
1.820725
758
-1,052.7861
-1,052.7861
-1,044.2931
-1,053.8354
agm005286909
-1,054.81115
144
['Cs' 'Cs' 'Cs' 'Cs' 'Cs' 'Cs' 'Cs' 'Cs' 'Cs' 'Cs' 'Cs' 'Cs' 'Cs' 'Cs' 'Cs' 'Cs' 'Er' 'Er' 'Er' 'Er' 'Er' 'Er' 'Er' 'Er' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Si' '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' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' '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']
-419.064164
-2.910168
759
-36.836323
-36.836323
-36.45823
-36.56945
agm2000111907
-36.581266
10
['Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Se' 'Se' 'Se' 'Se']
-0.167903
-0.01679
760
-60.88343
-60.88343
-60.700275
-60.914333
agm004468549
-61.025514
8
['Hf' 'Hf' 'Hf' 'Hf' 'As' 'As' 'As' 'As']
-2.586261
-0.323283
761
-31.514208
-31.514208
-31.433853
-31.752684
agm005418251
-32.351747
5
['As' 'Rh' 'Rh' 'Rh' 'Rh']
1.707435
0.341487
762
-19.118116
-19.118116
-18.995907
-19.103714
agm004089726
-19.400694
4
['Co' 'Co' 'Pb' 'Te']
1.667585
0.416896
763
-15.515148
-15.515148
-15.317594
-15.438029
agm001241154
-15.690206
3
['Pb' 'Tm' 'Co']
-0.397972
-0.132657
764
-13.212705
-13.212704
-13.17336
-13.162617
agm003188747
-13.374038
4
['Rh' 'Ba' 'Ba' 'Ba']
-0.252254
-0.063063
765
-73.70252
-73.70252
-72.92649
-73.153114
agm005881388
-72.99254
12
['Rb' 'Rb' 'Nb' 'Nb' 'Nb' 'Nb' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se']
-9.24391
-0.770326
766
-212.87329
-212.87329
-210.63695
-212.85391
agm003241317
-213.135506
32
['Cs' 'Cs' 'Ga' 'Ga' 'P' 'P' 'P' 'P' 'P' 'P' 'H' 'H' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-66.949264
-2.092164
767
-138.33466
-138.33464
-138.10178
-138.65077
agm005258605
-138.921928
28
['Cs' 'Cs' 'In' 'In' 'H' 'H' 'H' 'H' 'Se' 'Se' 'Se' 'Se' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-24.838564
-0.887092
768
-109.56099
-109.56099
-108.23943
-109.71743
agm005271128
-109.810509
19
['Cs' 'Mn' 'H' 'H' 'H' 'H' 'H' 'S' 'S' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-24.970499
-1.314237
769
-169.11958
-169.11958
-167.87834
-169.26399
agm003236986
-169.901687
28
['Cs' 'Cs' 'Zn' 'Zn' 'Zn' 'Zn' 'P' 'P' 'P' 'P' 'H' 'H' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-55.33635
-1.976298
770
-1,004.7346
-1,004.7346
-972.13477
-1,005.9245
agm005263185
-1,004.902909
192
['Cs' 'Cs' 'Cs' 'Cs' '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' 'Rh' 'Rh' 'Rh' 'Rh' 'S' 'S' 'S' 'S' 'S' 'S' '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' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-216.405025
-1.12711
771
-22.80933
-22.80933
-22.77919
-22.76465
agm004005587
-23.236441
4
['Co' 'Pb' 'Pb' 'W']
4.252694
1.063173
772
-63.398705
-63.398705
-62.981358
-63.36067
agm002144617
-63.493747
12
['Te' 'Te' 'Te' 'Te' 'Co' 'Co' 'Co' 'Co' 'Pd' 'Pd' 'Pd' 'Pd']
-1.715245
-0.142937
773
-697.9946
-697.9946
-687.68695
-697.3671
agm005243690
-692.961951
100
['Cs' 'Cs' 'Cs' 'Rb' 'Rb' 'Rb' 'Rb' 'Rb' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' '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']
-153.037191
-1.530372
774
-25.775732
-25.775732
-25.351204
-25.755526
agm004323409
-25.835735
3
['Co' 'Pt' 'Ta']
-0.817342
-0.272447
775
-45.584206
-45.584213
-44.865433
-44.927223
agm003671739
-45.48745
13
['K' 'Pb' 'Pb' 'Pb' 'Pb' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl']
-14.742845
-1.134065
776
-155.64163
-155.64163
-166.09618
-134.65154
mp-1516741
-111.01976
40
['Pr' 'Pr' 'Pr' 'Pr' 'Eu' 'Eu' 'Eu' 'Eu' 'Fe' 'Fe' 'Fe' 'Fe' 'Cu' 'Cu' 'Cu' 'Cu' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
118.472763
2.961819
777
-199.9303
-199.93031
-186.72421
-200.64252
mp-697008
-201.730205
42
['Cu' 'Cu' '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' 'O' 'O' 'O' 'O' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F']
-43.51648
-1.036107
778
-278.60413
-278.60413
-271.00662
-279.1045
mp-553890
-280.793754
58
['Cu' 'Cu' 'Sb' 'Sb' 'Sb' 'Sb' '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' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F']
-84.459113
-1.456192
779
-212.68668
-212.68668
-206.74278
-212.75891
mp-720299
-213.48642
40
['Zr' 'Zr' 'Cu' 'Cu' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F']
-71.222544
-1.780564
780
-685.5862
-685.5862
-651.7135
-686.483
mp-555139
-689.046669
134
['Zr' 'Zr' 'Zr' 'Zr' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' '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' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' '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' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F']
-200.669227
-1.497532
781
-24.918764
-24.918764
-25.023293
-24.913126
agm004480316
-24.841863
10
['C' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Rb' 'Rb']
-1.866162
-0.186616
782
-331.8094
-331.8094
-316.27075
-331.99594
mp-1213332
-333.235547
55
['Fe' 'Fe' 'Fe' 'Fe' 'Fe' 'Fe' 'Cu' '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']
-63.519844
-1.154906
783
-28.832546
-28.832544
-28.19719
-28.28753
agm005488494
-28.594553
8
['Hg' 'As' 'As' 'As' 'As' 'As' 'As' 'As']
4.284704
0.535588
784
-231.6961
-231.69608
-226.9749
-232.08533
mp-1173276
-235.38119
36
['Sr' 'Sr' 'Sr' 'Sr' 'La' 'La' 'La' 'La' 'Fe' 'Fe' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-68.247025
-1.895751
785
-163.25615
-163.25615
-153.83717
-163.54115
mp-774612
-164.765022
28
['Li' 'Li' 'Li' 'Li' 'Mn' 'Mn' 'Fe' 'Fe' 'Fe' 'Cu' 'Cu' 'Cu' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-21.740185
-0.776435
786
-160.22124
-160.22124
-153.8641
-160.48375
mp-764385
-161.728222
28
['Li' 'Li' 'Li' 'Li' 'Fe' 'Fe' 'Fe' 'Cu' 'Cu' 'Cu' 'Sb' 'Sb' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-28.787823
-1.028137
787
-156.8307
-156.83072
-151.29402
-156.99321
mp-777916
-158.27116
28
['Li' 'Li' 'Li' 'Li' 'Fe' 'Fe' 'Fe' 'Cu' 'Cu' 'Cu' 'Te' 'Te' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-27.298168
-0.974935
788
-182.03265
-182.03265
-174.41647
-182.07544
mp-778758
-183.423318
28
['Li' 'Li' 'Li' 'Li' 'Ti' 'Ti' 'Ti' 'Fe' 'Fe' 'Cu' 'Cu' 'Cu' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-43.514085
-1.554074
789
-238.64026
-238.64026
-229.41592
-238.59464
mp-767442
-239.307341
36
['Fe' 'Fe' 'Fe' 'Cu' 'Ni' 'Ni' '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']
-46.783345
-1.299537
790
-32.734196
-32.734196
-32.64661
-32.698704
oqmd-7879954
-32.7254
6
['As' 'As' 'As' 'As' 'Ho' 'Ho']
-4.9556
-0.825933
791
-11.9447
-11.9447
-11.521791
-11.822544
agm002652213
-11.811184
4
['C' 'C' 'Se' 'Br']
11.816201
2.95405
792
-14.967114
-14.967114
-14.989847
-15.067324
agm003996078
-15.252039
4
['K' 'Rh' 'Cl' 'Cl']
-3.090029
-0.772507
793
-11.517437
-11.517437
-11.252455
-11.311573
agm002664056
-11.290136
4
['Co' 'Se' 'Rb' 'Rb']
1.340579
0.335145
794
-27.311443
-27.311443
-27.038496
-27.345453
oqmd-2359985
-27.5882
4
['Nb' 'Nb' 'Sc' 'Zn']
0.408094
0.102023
795
-160.78828
-160.78828
-158.84044
-160.94843
mp-1208765
-162.893675
26
['Sr' 'Sr' 'Sr' 'Sr' 'Tm' 'Tm' 'Ga' 'Ga' 'Cu' 'Cu' 'Cu' 'Cu' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O']
-55.341436
-2.128517
796
-18.725172
-18.725172
-18.700588
-18.759253
agm001103422
-18.834532
5
['K' 'Rh' 'Cl' 'Cl' 'Cl']
-4.822406
-0.964481
797
-7.642404
-7.642404
-7.245918
-7.216389
agm005410562
-7.224962
5
['Ba' 'Ba' 'Ba' 'Ba' 'Sr']
2.152275
0.430455
798
-8.460717
-8.460717
-8.510078
-8.507722
agm005259186
-8.452822
2
['Ba' 'Th']
0.890455
0.445227
799
-230.02228
-230.02228
-225.782
-229.9849
mp-706287
-231.283124
40
['K' 'K' 'K' 'K' 'Cu' 'Cu' 'Cu' 'Cu' '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']
-62.483771
-1.562094