row_id
int64
0
793
seed
large_stringclasses
10 values
label
large_stringclasses
80 values
formula
large_stringclasses
44 values
dft_m_electron
float64
-5,410.37
4.1k
dft_m_hole
float64
-1,745.72
171
dft_m_min_signed
float64
-4.74
3.53
dft_band_gap_ev
float64
0
3.96
dft_vbm_ev
float64
-3.04
53.9
dft_cbm_ev
float64
-3.44
50.9
is_direct_gap
bool
1 class
qe_runtime_seconds
float64
10.3
1.03k
fingerprint_156
listlengths
156
156
700
InAs
r3_medium_2
AsIn
20.848222
-6.154887
-1.451892
0.1557
6.9757
7.1314
true
460.604466
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701
InAs
r3_medium_3
AsIn
136.701625
-5.279721
-2.167503
0.3247
7.0301
7.3548
true
867.203979
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702
InAs
r3_large_0
AsIn
11.522077
-7.605847
-1.99384
0.2618
5.7971
6.0589
true
291.123911
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703
InAs
r3_large_1
AsIn
20.353481
-6.163565
-1.626973
0
7.5972
7.4408
true
596.845152
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704
InAs
r3_large_2
AsIn
10.191869
-5.986202
-2.226526
0.0584
6.6845
6.7429
true
620.411155
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705
InAs
r3_large_3
AsIn
8.007307
-5.899569
-2.165495
0.1559
6.3655
6.5214
true
757.134359
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706
InAs
r3_swap1_0
As2
507.87084
-5.580932
1.042305
0
3.9508
3.9047
true
367.670563
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707
InAs
r3_swap1_1
In2
1.713991
-3.269162
-0.385533
0
13.042
8.8727
true
890.314967
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708
InAs
r3_swap1_2
CIn
10.07728
-8.765994
-0.991592
0
4.0943
2.7574
true
499.143368
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709
InAs
r3_swap1_3
GaIn
3.894876
-4.318242
-0.440302
0
9.8091
6.3103
true
597.726392
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710
InAs
r3_swap2_0
AlIn
4.40475
-3.971221
-0.446642
0
9.0398
5.8424
true
750.702333
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711
InAs
r3_swap2_1
CIn
10.442579
-12.420665
-1.015194
0
4.0925
2.9562
true
916.44116
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712
InAs
r3_swap2_2
In2
1.902453
-3.597092
-0.405517
0
12.6631
8.5066
true
601.654708
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713
InAs
r3_swap2_3
CN
25.425483
-13.702561
-4.115382
0
-3.0448
-3.4443
true
306.523068
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714
GaP
r3_small_0
GaP
89.072374
-5.656226
-1.974281
0.9415
7.9448
8.8863
true
276.475509
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715
GaP
r3_small_1
GaP
10.316973
-5.693585
-2.012185
0.9475
7.4354
8.3829
true
332.573159
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716
GaP
r3_small_2
GaP
52.070621
-5.865338
-1.850715
1.1061
6.9404
8.0465
true
365.045269
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717
GaP
r3_small_3
GaP
12.734287
-5.816956
-2.014024
1.1503
7.4789
8.6292
true
279.243651
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718
GaP
r3_medium_0
GaP
14.428057
-5.35643
-1.937474
0.8421
7.9206
8.7627
true
411.253822
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719
GaP
r3_medium_1
GaP
7.739537
-4.879866
-1.659512
0.2376
7.8321
8.0697
true
387.648682
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720
GaP
r3_medium_2
GaP
7.724587
-4.900606
-2.422568
0.4034
7.722
8.1254
true
356.933135
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721
GaP
r3_medium_3
GaP
18.612875
-4.94907
-1.815076
0.2766
9.0424
9.319
true
256.905533
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722
GaP
r3_large_0
GaP
15.739981
-5.165584
-1.612726
0
9.8964
9.344
true
471.333227
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723
GaP
r3_large_1
GaP
12.758114
-4.278341
-1.863564
0.7547
8.746
9.5007
true
542.51223
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724
GaP
r3_large_2
GaP
6.219836
-10.829675
-1.866457
0.7909
7.9007
8.6916
true
426.84243
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725
GaP
r3_large_3
GaP
-166.546132
-4.981999
-1.842543
0.9999
7.1585
8.1584
true
601.96857
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726
GaP
r3_swap1_0
GeP
11.218509
-4.895555
-2.148684
0.1371
7.153
7.2901
true
218.330925
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727
GaP
r3_swap1_1
GaIn
3.346713
-3.161205
-0.395285
0
14.9368
10.0587
true
443.662969
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728
GaP
r3_swap1_2
CGa
8.882593
-8.869587
-0.758116
0
4.2889
2.5343
true
330.720344
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729
GaP
r3_swap1_3
GaSi
2.657982
-4.568909
-0.510603
0
8.9072
5.1516
true
411.815146
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730
GaP
r3_swap2_0
AlSi
3.862237
-5.471131
-0.579091
0
6.5316
3.7865
true
351.163128
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731
GaP
r3_swap2_1
GaGe
1.934616
-4.192615
-0.459753
0
10.1665
6.7014
true
269.363952
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732
GaP
r3_swap2_2
AsP
-26.152985
-15.872316
0.918847
0
6.6677
6.4718
true
385.732244
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733
GaP
r3_swap2_3
AlAs
7.406497
-6.300787
-2.12044
1.0101
5.992
7.0021
true
371.563337
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734
SiC-3C
r3_small_0
CSi
2.641149
-7.978979
2.641149
1.0466
10.3273
11.3739
true
72.449627
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735
SiC-3C
r3_small_1
CSi
3.900589
-7.465563
-1.636963
0.937
9.9872
10.9242
true
162.39466
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736
SiC-3C
r3_small_2
CSi
4.248855
-7.987924
-1.696623
0.9814
9.746
10.7274
true
145.354312
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737
SiC-3C
r3_small_3
CSi
4.095139
-8.085462
-1.674119
0.8695
9.8523
10.7218
true
145.353461
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738
SiC-3C
r3_medium_0
CSi
8.11779
-8.784645
-2.366614
1.1299
9.1669
10.2968
true
184.996762
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739
SiC-3C
r3_medium_1
CSi
5.68251
-6.804172
-1.924708
0.1991
9.8639
10.063
true
199.422335
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740
SiC-3C
r3_medium_2
CSi
4.180836
-7.975092
-1.622233
0.5256
10.8051
11.3307
true
343.023893
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741
SiC-3C
r3_medium_3
CSi
7.232389
-10.119482
-1.750715
0.2213
10.2496
10.4709
true
196.105668
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742
SiC-3C
r3_large_0
CSi
3.613946
-7.697198
-1.606411
0.5319
10.5828
11.1147
true
94.608309
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743
SiC-3C
r3_large_1
CSi
7.795845
-7.81484
-1.799077
0.0916
10.9389
11.0305
true
117.449933
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744
SiC-3C
r3_large_2
CSi
5.780261
-7.201725
2.035845
0
11.4866
10.5745
true
181.626501
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745
SiC-3C
r3_large_3
CSi
7.536399
-5.1758
-2.79107
0.2899
10.014
10.3039
true
298.230674
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746
SiC-3C
r3_swap1_0
CIn
3.346906
-4.373578
-0.56287
0
19.9925
14.8918
true
452.864312
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747
SiC-3C
r3_swap1_1
CP
6.215697
-6.262634
-2.463082
0.9216
9.1201
10.0417
true
356.732841
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748
SiC-3C
r3_swap1_2
CAs
8.89837
-5.318667
-2.416904
1.3235
10.6887
12.0122
true
373.074902
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749
SiC-3C
r3_swap1_3
CIn
3.553566
-4.867362
-0.563039
0
19.5036
14.3999
true
203.312008
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750
SiC-3C
r3_swap2_0
GaIn
1.556206
-2.264516
-0.328217
0
34.6714
23.7508
true
505.865875
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751
SiC-3C
r3_swap2_1
CAl
11.346892
-11.574347
-0.861773
0
8.3382
6.0188
true
90.811602
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752
SiC-3C
r3_swap2_2
CIn
2.696092
-5.334437
-0.586736
0
19.6209
14.5047
true
186.074608
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753
SiC-3C
r3_swap2_3
CP
5.725426
-6.744633
-2.377544
1.1162
9.2811
10.3973
true
140.023666
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754
InP
r3_small_0
InP
22.381387
-6.361877
-2.167916
0.5243
6.921
7.4453
true
403.636581
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755
InP
r3_small_1
InP
17.116591
-6.065786
-1.299253
0.5503
7.3506
7.9009
true
506.185937
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756
InP
r3_small_2
InP
29.100531
-6.275442
-1.205561
0.6016
7.0774
7.679
true
381.533722
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757
InP
r3_small_3
InP
126.939802
-5.227645
-2.183133
0.597
7.3423
7.9393
true
481.192928
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758
InP
r3_medium_0
InP
19.313695
-6.188448
-1.113385
0.1941
6.2228
6.4169
true
461.753932
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759
InP
r3_medium_1
InP
14.397003
-6.595893
-2.141005
0.4133
7.3145
7.7278
true
132.343326
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760
InP
r3_medium_2
InP
-96.311537
-7.069945
-2.149068
0.4212
7.3472
7.7684
true
26.091309
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761
InP
r3_medium_3
InP
32.690605
-6.111604
-2.216745
0.447
6.9205
7.3675
true
26.967628
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762
InP
r3_large_0
InP
22.321156
-7.071248
-1.269985
0.38
6.8932
7.2732
true
774.935518
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763
InP
r3_large_1
InP
8.063338
-5.41494
-1.606183
0.3063
7.298
7.6043
true
439.144347
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764
InP
r3_large_2
InP
7.544739
-5.897176
-1.596108
0.8425
8.1127
8.9552
true
248.422914
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765
InP
r3_large_3
InP
-14.093308
-7.051161
-2.103627
0.3949
7.8381
8.233
true
51.68591
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766
InP
r3_swap1_0
NP
12.08752
-50.544212
-3.089888
0.3829
0.6201
1.003
true
15.899082
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767
InP
r3_swap1_1
InN
4.956056
-15.108019
-1.692265
0.1317
3.7671
3.8988
true
22.64434
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768
InP
r3_swap1_2
CP
523.20818
-9.372854
2.679702
0
0.6539
-0.0175
true
10.340161
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769
InP
r3_swap1_3
CP
5.238769
-7.118704
-1.969179
0
0.9959
0.2443
true
283.839788
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770
InP
r3_swap2_0
GeSi
6.144252
-6.419365
-2.153797
0.0379
5.2487
5.2866
true
276.647692
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771
InP
r3_swap2_1
AlGa
2.805846
-4.536766
-0.495877
0
7.0766
4.0219
true
438.924726
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772
InP
r3_swap2_2
AlP
202.03351
-11.317747
-1.319769
1.1009
3.6916
4.7925
true
173.49299
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773
InP
r3_swap2_3
GeP
38.345617
-7.351474
-1.954736
0.1495
4.2566
4.4061
true
165.562773
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774
AlN
r3_small_0
AlN
167.432648
-12.184618
1.732258
3.0362
7.1944
10.2306
true
28.040748
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775
AlN
r3_small_1
AlN
-14.95789
-13.929618
-1.711191
3.0728
7.1309
10.2037
true
17.833
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776
AlN
r3_small_2
AlN
60.96667
-13.772569
-1.715914
3.0725
7.4635
10.536
true
206.620505
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777
AlN
r3_small_3
AlN
-98.873933
-13.643821
1.683431
3.0944
6.5541
9.6485
true
197.474087
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778
AlN
r3_medium_0
AlN
-86.387088
-13.326196
1.74036
2.9838
7.5967
10.5805
true
87.375463
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779
AlN
r3_medium_1
AlN
-15.652953
-16.093931
1.838881
2.8095
7.3652
10.1747
true
106.962594
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780
AlN
r3_medium_2
AlN
-607.714255
-11.155938
1.766873
2.6818
7.0303
9.7121
true
89.552912
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781
AlN
r3_medium_3
AlN
46.63951
-15.790045
-1.630092
2.4974
8.4064
10.9038
true
69.863492
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782
AlN
r3_large_0
AlN
188.903841
-15.162194
1.43439
2.4921
7.93
10.4221
true
121.773933
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783
AlN
r3_large_1
AlN
167.781841
-11.67524
1.591749
2.4185
7.7567
10.1752
true
54.132422
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784
AlN
r3_large_2
AlN
30.919562
-19.317729
1.479735
2.4579
9.0788
11.5367
true
123.094332
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785
AlN
r3_large_3
AlN
-151.848035
-8.969547
1.583039
2.5624
6.4549
9.0173
true
164.223807
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786
AlN
r3_swap1_0
GeN
-181.527713
-8.133356
2.598936
1.7031
10.8838
12.5869
true
150.084716
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787
AlN
r3_swap1_1
NSi
-86.943308
-11.124567
-1.64254
2.7068
6.8138
9.5206
true
137.082902
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788
AlN
r3_swap1_2
AlIn
2.438291
-3.263794
-0.403165
0
27.5178
20.5495
true
250.736246
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789
AlN
r3_swap1_3
CN
9.107032
-9.260503
-2.477968
0.2342
3.063
3.2972
true
24.820374
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790
AlN
r3_swap2_0
CGa
5.8549
-5.160811
-0.597012
0
13.3698
9.0402
true
370.39145
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791
AlN
r3_swap2_1
CGa
3.537047
-4.692064
-0.577196
0
14.5686
9.602
true
135.572433
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792
AlN
r3_swap2_2
AlP
3.236257
-6.173116
-1.436546
0
14.2324
13.1812
true
103.736639
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793
AlN
r3_swap2_3
InN
11.434406
-6.284609
1.478926
0.3744
17.178
17.5524
true
56.442748
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