composition
stringlengths 13
39
| composition (no brackets)
stringlengths 7
33
| O pband (eV)
float64 -6.33
-0.58
| energy
float64 -440.54
-195.61
| Nominal d #
float64 -1
11
| Band gap (eV)
float64 0
4.21
| E_hull (meV/atom)
float64 -0
1.14k
| E_above_hull_closed (meV/atom)
float64 0
946
| E_above_hull_open (meV/atom)
float64 0
1.56k
|
|---|---|---|---|---|---|---|---|---|
[Ba7Zn1][Co8][O24]
|
Ba7Zn1Co8O24
| -1.491
| -231.99935
| 5
| 0
| 415.166671
| 187.629205
| 199.608763
|
[Ba7Zn1][Fe8][O24]
|
Ba7Zn1Fe8O24
| -1.22
| -245.44147
| 4
| 0
| 327.830259
| 111.513132
| 125.290959
|
[Ba7Zn1][Mn8][O24]
|
Ba7Zn1Mn8O24
| -1.58
| -264.31284
| 3
| 0
| 281.39648
| 214.33206
| 217.041343
|
[Ba7Zn1][Ni8][O24]
|
Ba7Zn1Ni8O24
| -0.922
| -201.27581
| 6
| 0
| 859.471113
| 284.741569
| 304.450323
|
[Ba6Zn2][Co8][O24]
|
Ba6Zn2Co8O24
| -1.437
| -225.95443
| 5
| 0
| 506.32222
| 239.052213
| 263.011329
|
[Ba6Zn2][Hf2Co6][O24]
|
Ba6Zn2Hf2Co6O24
| -1.451
| -252.73145
| 3.75
| 0
| 451.589048
| 229.25081
| 251.388604
|
[Ba6Zn2][Nb2Co6][O24]
|
Ba6Zn2Nb2Co6O24
| -1.492
| -251.59873
| 4
| 0
| 381.604299
| 211.390831
| 220.985051
|
[Ba6Zn2][Ta2Co6][O24]
|
Ba6Zn2Ta2Co6O24
| -1.573
| -257.39163
| 4
| 0
| 380.760243
| 205.90296
| 218.749351
|
[Ba6Zn2][Ti2Co6][O24]
|
Ba6Zn2Ti2Co6O24
| -1.653
| -246.80077
| 3.75
| 0
| 448.448642
| 205.119231
| 222.951338
|
[Ba6Zn2][Zr2Co6][O24]
|
Ba6Zn2Zr2Co6O24
| -1.342
| -249.51242
| 3.75
| 0
| 424.576738
| 208.323148
| 224.503514
|
[Ba6Zn2][Fe8][O24]
|
Ba6Zn2Fe8O24
| -1.177
| -238.92342
| 4
| 0
| 412.562378
| 188.5573
| 210.005129
|
[Ba6Zn2][Hf2Fe6][O24]
|
Ba6Zn2Hf2Fe6O24
| -1.095
| -262.87861
| 3
| 0
| 357.745016
| 185.944321
| 205.865194
|
[Ba6Zn2][Nb2Fe6][O24]
|
Ba6Zn2Nb2Fe6O24
| -1.225
| -262.01345
| 3.25
| 0
| 296.747925
| 178.307037
| 196.700954
|
[Ba6Zn2][Ta2Fe6][O24]
|
Ba6Zn2Ta2Fe6O24
| -1.246
| -267.79471
| 3.25
| 0
| 295.820892
| 177.386745
| 195.780662
|
[Ba6Zn2][Ti2Fe6][O24]
|
Ba6Zn2Ti2Fe6O24
| -1.166
| -256.10314
| 3
| 0
| 364.384886
| 185.856841
| 212.567853
|
[Ba6Zn2][Zr2Fe6][O24]
|
Ba6Zn2Zr2Fe6O24
| -1.121
| -255.91724
| 3
| 0
| 424.456098
| 252.617731
| 272.538604
|
[Ba6Zn2][Mn8][O24]
|
Ba6Zn2Mn8O24
| -1.259
| -257.68186
| 3
| 0
| 381.181628
| 280.766472
| 286.185037
|
[Ba6Zn2][Hf2Mn6][O24]
|
Ba6Zn2Hf2Mn6O24
| -1.263
| -278.11946
| 2.25
| 0
| 314.911717
| 220.185712
| 224.502762
|
[Ba6Zn2][Mn6Nb2][O24]
|
Ba6Zn2Mn6Nb2O24
| -1.617
| -276.25392
| 2.5
| 0
| 275.919821
| 204.776433
| 207.627234
|
[Ba6Zn2][Ta2Mn6][O24]
|
Ba6Zn2Ta2Mn6O24
| -1.643
| -281.83558
| 2.5
| 0
| 278.985795
| 204.020591
| 206.665612
|
[Ba6Zn2][Ti2Mn6][O24]
|
Ba6Zn2Ti2Mn6O24
| -1.697
| -271.44051
| 2.25
| 0
| 330.478061
| 215.120786
| 217.830069
|
[Ba6Zn2][Zr2Mn6][O24]
|
Ba6Zn2Zr2Mn6O24
| -1.263
| -274.54927
| 2.25
| 0
| 296.678407
| 208.037049
| 208.037049
|
[Ba6Zn2][Ni8][O24]
|
Ba6Zn2Ni8O24
| -0.901
| -195.61114
| 6
| 0
| 941.120412
| 334.854636
| 374.272142
|
[Ba6Zn2][Hf2Ni6][O24]
|
Ba6Zn2Hf2Ni6O24
| -0.963
| -229.18696
| 4.5
| 0
| 797.363255
| 323.055022
| 362.770952
|
[Ba6Zn2][Nb2Ni6][O24]
|
Ba6Zn2Nb2Ni6O24
| -0.969
| -228.83896
| 4.75
| 0
| 706.108591
| 294.448634
| 333.86614
|
[Ba6Zn2][Ta2Ni6][O24]
|
Ba6Zn2Ta2Ni6O24
| -1.001
| -235.12293
| 4.75
| 0
| 693.991892
| 279.936178
| 319.353684
|
[Ba6Zn2][Ti2Ni6][O24]
|
Ba6Zn2Ti2Ni6O24
| -1.024
| -223.47019
| 4.5
| 0
| 788.875099
| 289.270006
| 353.453639
|
[Ba6Zn2][Zr2Ni6][O24]
|
Ba6Zn2Zr2Ni6O24
| -1.022
| -226.9708
| 4.5
| 0
| 745.279195
| 271.098182
| 310.649215
|
[Ba4La1Zn3][Ni8][O24]
|
Ba4La1Zn3Ni8O24
| -1.479
| -227.28344
| 6.125
| 0
| 224.633698
| 0
| 0
|
[Ba4La1Zn3][Co8][O24]
|
Ba4La1Zn3Co8O24
| -1.671
| -228.23652
| 5.125
| 0
| 524.590756
| 230.321345
| 264.683708
|
[Ba4La1Zn3][Fe8][O24]
|
Ba4La1Zn3Fe8O24
| -1.411
| -241.63628
| 4.125
| 0
| 400.100519
| 198.085107
| 226.43946
|
[Ba4La1Zn3][Mn8][O24]
|
Ba4La1Zn3Mn8O24
| -1.609
| -261.22552
| 3.125
| 0
| 369.095452
| 268.753561
| 273.088414
|
[La7Zn1][Co8][O24]
|
La7Zn1Co8O24
| -2.571
| -277.04796
| 5.875
| 0
| 261.959829
| 76.639091
| 90.063832
|
[La7Zn1][Fe8][O24]
|
La7Zn1Fe8O24
| -2.369
| -291.96237
| 4.875
| 0
| 99.859169
| 89.372849
| 99.71883
|
[La7Zn1][Mn8][O24]
|
La7Zn1Mn8O24
| -2.982
| -310.0755
| 3.875
| 0
| 100.301888
| 229.326971
| 276.27084
|
[La7Zn1][Ni8][O24]
|
La7Zn1Ni8O24
| -2.005
| -251.33038
| 6.875
| 0
| 581.115271
| 131.586805
| 181.126658
|
[La6Zn2][Co8][O24]
|
La6Zn2Co8O24
| -2.593
| -266.16026
| 5.75
| 0
| 325.816716
| 108.882176
| 135.731659
|
[La6Zn2][Hf2Co6][O24]
|
La6Zn2Hf2Co6O24
| -2.668
| -291.41997
| 4.5
| 0.156
| 268.104845
| 159.892115
| 165.067323
|
[La6Zn2][Nb2Co6][O24]
|
La6Zn2Nb2Co6O24
| -2.702
| -288.98036
| 4.75
| 0
| 231.716753
| 166.786838
| 180.469252
|
[La6Zn2][Ta2Co6][O24]
|
La6Zn2Ta2Co6O24
| -2.781
| -294.86889
| 4.75
| 0.218
| 228.862186
| 163.923178
| 177.605592
|
[La6Zn2][Ti2Co6][O24]
|
La6Zn2Ti2Co6O24
| -2.542
| -285.36251
| 4.5
| 0
| 262.301398
| 154.148963
| 159.324171
|
[La6Zn2][Zr2Co6][O24]
|
La6Zn2Zr2Co6O24
| -2.445
| -288.43855
| 4.5
| 0.291
| 235.704149
| 127.421428
| 132.596636
|
[La6Zn2][Fe8][O24]
|
La6Zn2Fe8O24
| -2.264
| -281.05655
| 4.75
| 0
| 160.706765
| 110.942377
| 131.634341
|
[La6Zn2][Hf2Fe6][O24]
|
La6Zn2Hf2Fe6O24
| -2.514
| -302.03706
| 3.75
| 1.443
| 156.419423
| 171.987053
| 171.987053
|
[La6Zn2][Nb2Fe6][O24]
|
La6Zn2Nb2Fe6O24
| -3.113
| -299.45463
| 4
| 0.689
| 111.668121
| 131.834138
| 178.856621
|
[La6Zn2][Ta2Fe6][O24]
|
La6Zn2Ta2Fe6O24
| -3.164
| -305.17036
| 4
| 0.896
| 110.839714
| 123.710223
| 170.732707
|
[La6Zn2][Ti2Fe6][O24]
|
La6Zn2Ti2Fe6O24
| -2.712
| -297.7423
| 3.75
| 1.169
| 99.623892
| 109.047416
| 109.047416
|
[La6Zn2][Zr2Fe6][O24]
|
La6Zn2Zr2Fe6O24
| -2.436
| -299.21397
| 3.75
| 0.585
| 120.060477
| 135.558116
| 135.558116
|
[La6Zn2][Mn8][O24]
|
La6Zn2Mn8O24
| -2.777
| -299.71844
| 3.75
| 0
| 150.892775
| 258.100578
| 264.857073
|
[La6Zn2][Hf2Mn6][O24]
|
La6Zn2Hf2Mn6O24
| -3.108
| -315.93966
| 3
| 0.153
| 153.135514
| 233.06026
| 307.434805
|
[La6Zn2][Mn6Nb2][O24]
|
La6Zn2Mn6Nb2O24
| -3.082
| -313.13491
| 3.25
| 0.182
| 125.875922
| 177.984232
| 293.659551
|
[La6Zn2][Ta2Mn6][O24]
|
La6Zn2Ta2Mn6O24
| -3.079
| -319.15332
| 3.25
| 0
| 119.774355
| 162.293317
| 284.587705
|
[La6Zn2][Ti2Mn6][O24]
|
La6Zn2Ti2Mn6O24
| -2.858
| -310.50342
| 3
| 0
| 131.801567
| 196.691127
| 263.380742
|
[La6Zn2][Zr2Mn6][O24]
|
La6Zn2Zr2Mn6O24
| -2.823
| -313.03555
| 3
| 0.363
| 118.802068
| 199.45722
| 278.634142
|
[La6Zn2][Ni8][O24]
|
La6Zn2Ni8O24
| -1.903
| -240.03719
| 6.75
| 0
| 655.109408
| 165.45278
| 229.290911
|
[La6Zn2][Hf2Ni6][O24]
|
La6Zn2Hf2Ni6O24
| -1.994
| -272.67553
| 5.25
| 0
| 493.877802
| 179.101203
| 213.436977
|
[La6Zn2][Nb2Ni6][O24]
|
La6Zn2Nb2Ni6O24
| -1.96
| -271.55462
| 5.5
| 0
| 424.52221
| 166.147758
| 195.871405
|
[La6Zn2][Ta2Ni6][O24]
|
La6Zn2Ta2Ni6O24
| -1.972
| -277.2863
| 5.5
| 0
| 425.588892
| 163.499024
| 196.928995
|
[La6Zn2][Ti2Ni6][O24]
|
La6Zn2Ti2Ni6O24
| -1.974
| -266.86441
| 5.25
| 0
| 481.915855
| 159.294959
| 201.535324
|
[La6Zn2][Zr2Ni6][O24]
|
La6Zn2Zr2Ni6O24
| -1.991
| -268.9663
| 5.25
| 0
| 479.672356
| 164.825767
| 199.16154
|
[La5Zn3][Co8][O24]
|
La5Zn3Co8O24
| -2.458
| -254.74115
| 5.625
| 0
| 402.958854
| 154.410511
| 187.848209
|
[La5Zn3][Fe8][O24]
|
La5Zn3Fe8O24
| -2.185
| -269.55286
| 4.625
| 0
| 236.501111
| 147.458656
| 178.496601
|
[La5Zn3][Mn8][O24]
|
La5Zn3Mn8O24
| -2.705
| -288.49914
| 3.625
| 0
| 223.039663
| 273.873802
| 274.999306
|
[La5Zn3][Ni8][O24]
|
La5Zn3Ni8O24
| -1.853
| -228.40907
| 6.625
| 0
| 737.476796
| 207.692005
| 285.828414
|
[Pr7Zn1][Co8][O24]
|
Pr7Zn1Co8O24
| -2.144
| -273.61928
| 5.875
| 0
| 259.758941
| 57.624816
| 72.017579
|
[Pr7Zn1][Fe8][O24]
|
Pr7Zn1Fe8O24
| -1.779
| -288.68954
| 4.875
| 0
| 73.102779
| 62.736173
| 73.082154
|
[Pr7Zn1][Mn8][O24]
|
Pr7Zn1Mn8O24
| -2.517
| -306.76416
| 3.875
| 0
| 95.167499
| 73.390062
| 91.395142
|
[Pr7Zn1][Ni8][O24]
|
Pr7Zn1Ni8O24
| -1.189
| -248.19561
| 6.875
| 0
| 571.566633
| 128.454832
| 171.520351
|
[Pr6Zn2][Co8][O24]
|
Pr6Zn2Co8O24
| -1.99
| -263.51444
| 5.75
| 0
| 316.604027
| 92.399009
| 124.965949
|
[Pr6Zn2][Hf2Co6][O24]
|
Pr6Zn2Hf2Co6O24
| -2.029
| -288.76707
| 4.5
| 0.305
| 234.780851
| 121.821612
| 131.623068
|
[Pr6Zn2][Nb2Co6][O24]
|
Pr6Zn2Nb2Co6O24
| -2.717
| -285.29816
| 4.75
| 0
| 238.162195
| 172.98489
| 186.667304
|
[Pr6Zn2][Ta2Co6][O24]
|
Pr6Zn2Ta2Co6O24
| -1.923
| -292.31604
| 4.75
| 0
| 209.585379
| 144.469734
| 158.152148
|
[Pr6Zn2][Ti2Co6][O24]
|
Pr6Zn2Ti2Co6O24
| -2.12
| -283.15723
| 4.5
| 0.143
| 238.816809
| 125.982486
| 135.783942
|
[Pr6Zn2][Zr2Co6][O24]
|
Pr6Zn2Zr2Co6O24
| -1.986
| -284.88332
| 4.5
| 0
| 245.336253
| 132.398412
| 142.199868
|
[Pr6Zn2][Fe8][O24]
|
Pr6Zn2Fe8O24
| -1.69
| -278.29295
| 4.75
| 0
| 137.241614
| 87.068869
| 107.760833
|
[Pr6Zn2][Hf2Fe6][O24]
|
Pr6Zn2Hf2Fe6O24
| -1.788
| -299.62883
| 3.75
| 1.66
| 105.812105
| 127.999145
| 127.999145
|
[Pr6Zn2][Nb2Fe6][O24]
|
Pr6Zn2Nb2Fe6O24
| -2.612
| -295.11336
| 4
| 0.83
| 135.357448
| 154.907875
| 201.930358
|
[Pr6Zn2][Ta2Fe6][O24]
|
Pr6Zn2Ta2Fe6O24
| -2.178
| -299.16025
| 4
| 1.413
| 177.994407
| 186.113424
| 232.498039
|
[Pr6Zn2][Ti2Fe6][O24]
|
Pr6Zn2Ti2Fe6O24
| -2.152
| -294.95182
| 3.75
| 1.19
| 85.335049
| 94.285224
| 94.285224
|
[Pr6Zn2][Zr2Fe6][O24]
|
Pr6Zn2Zr2Fe6O24
| -1.948
| -295.70877
| 3.75
| 1.45
| 117.275256
| 132.206673
| 132.206673
|
[Pr6Zn2][Mn8][O24]
|
Pr6Zn2Mn8O24
| -2.307
| -296.82513
| 3.75
| 0
| 147.867335
| 106.269945
| 118.273332
|
[Pr6Zn2][Hf2Mn6][O24]
|
Pr6Zn2Hf2Mn6O24
| -2.279
| -313.95683
| 3
| 0.382
| 103.05977
| 101.699047
| 119.704127
|
[Pr6Zn2][Mn6Nb2][O24]
|
Pr6Zn2Mn6Nb2O24
| -2.551
| -310.5369
| 3.25
| 0
| 105.216614
| 104.355641
| 173.523863
|
[Pr6Zn2][Ta2Mn6][O24]
|
Pr6Zn2Ta2Mn6O24
| -2.566
| -316.32235
| 3.25
| 0
| 107.450548
| 90.821454
| 163.94712
|
[Pr6Zn2][Ti2Mn6][O24]
|
Pr6Zn2Ti2Mn6O24
| -2.36
| -307.69572
| 3
| 0
| 123.377478
| 97.375184
| 132.817051
|
[Pr6Zn2][Zr2Mn6][O24]
|
Pr6Zn2Zr2Mn6O24
| -2.304
| -310.25429
| 3
| 0.381
| 109.084922
| 95.362354
| 125.750677
|
[Pr6Zn2][Ni8][O24]
|
Pr6Zn2Ni8O24
| -0.982
| -237.36764
| 6.75
| 0
| 646.489969
| 162.333339
| 220.622041
|
[Pr6Zn2][Hf2Ni6][O24]
|
Pr6Zn2Hf2Ni6O24
| -1.305
| -269.98955
| 5.25
| 0
| 461.380808
| 159.937969
| 180.819721
|
[Pr6Zn2][Nb2Ni6][O24]
|
Pr6Zn2Nb2Ni6O24
| -1.185
| -268.73303
| 5.5
| 0
| 409.452401
| 166.633039
| 180.554207
|
[Pr6Zn2][Ta2Ni6][O24]
|
Pr6Zn2Ta2Ni6O24
| -1.205
| -274.53994
| 5.5
| 0
| 411.149836
| 152.562351
| 182.313301
|
[Pr6Zn2][Ti2Ni6][O24]
|
Pr6Zn2Ti2Ni6O24
| -1.256
| -263.95467
| 5.25
| 0
| 476.042765
| 155.216039
| 195.606595
|
[Pr6Zn2][Zr2Ni6][O24]
|
Pr6Zn2Zr2Ni6O24
| -1.317
| -266.24924
| 5.25
| 0
| 468.350209
| 157.174367
| 187.810522
|
[La1Pr4Zn3][Co8][O24]
|
La1Pr4Zn3Co8O24
| -2.016
| -253.10118
| 5.625
| 0
| 393.719311
| 137.679046
| 178.575713
|
[La1Pr4Zn3][Fe8][O24]
|
La1Pr4Zn3Fe8O24
| -1.799
| -267.81078
| 4.625
| 0
| 218.945809
| 129.034984
| 160.072929
|
[La1Pr4Zn3][Mn8][O24]
|
La1Pr4Zn3Mn8O24
| -2.317
| -286.81563
| 3.625
| 0
| 214.88862
| 178.585337
| 186.463509
|
[La1Pr4Zn3][Ni8][O24]
|
La1Pr4Zn3Ni8O24
| -1.909
| -254.7097
| 6.625
| 0
| 29.722253
| 0
| 0
|
[Sr7Zn1][Co8][O24]
|
Sr7Zn1Co8O24
| -1.511
| -232.57005
| 5
| 0
| 441.365536
| 91.773431
| 141.869764
|
[Sr7Zn1][Fe8][O24]
|
Sr7Zn1Fe8O24
| -1.401
| -246.89918
| 4
| 0
| 307.463918
| 97.126227
| 116.869335
|
[Sr7Zn1][Mn8][O24]
|
Sr7Zn1Mn8O24
| -1.335
| -266.60334
| 3
| 0
| 259.211462
| 132.269004
| 133.394509
|
[Sr7Zn1][Ni8][O24]
|
Sr7Zn1Ni8O24
| -1.095
| -203.04258
| 6
| 0
| 855.768228
| 194.083736
| 274.688578
|
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